Exact Mass: 268.13985499999995

Isomethiozin

C12H20N4OS (268.135775)

Diethylstilbestrol

4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

Diethylstilbestrol is a synthetic estrogen that was developed to supplement a womans natural estrogen production. In 1971, the Food and Drug Administration (FDA) issued a Drug Bulletin advising physicians to stop prescribing DES to pregnant women because it was linked to a rare vaginal cancer in female offspring. Diethylstilbesterol is found in gram bean. Diethylstilbestrol is a synthetic nonsteroidal estrogen used in the treatment of menopausal and postmenopausal disorders. It was also used formerly as a growth promoter in animals. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985), diethylstilbestrol has been listed as a known carcinogen. (Merck, 11th ed). G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CC - Estrogens, combinations with other drugs G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CB - Synthetic estrogens, plain L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02A - Hormones and related agents > L02AA - Estrogens D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D009676 - Noxae > D002273 - Carcinogens

Michlers ketone

Bis[4-(dimethylamino)phenyl]methanone

INTERNAL_ID 250; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9520; ORIGINAL_PRECURSOR_SCAN_NO 9519 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9492; ORIGINAL_PRECURSOR_SCAN_NO 9487 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9500; ORIGINAL_PRECURSOR_SCAN_NO 9498 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9534; ORIGINAL_PRECURSOR_SCAN_NO 9532 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9547; ORIGINAL_PRECURSOR_SCAN_NO 9546 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9470; ORIGINAL_PRECURSOR_SCAN_NO 9468 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9520; ORIGINAL_PRECURSOR_SCAN_NO 9519 CONFIDENCE standard compound; INTERNAL_ID 2291 CONFIDENCE standard compound; INTERNAL_ID 8123 CONFIDENCE standard compound; INTERNAL_ID 4144

Equilin

Estra-1,3,5(10),7-tetraen-17-one, 3-hydroxy-

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones Same as: D04041

Pentostatin

(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H,6H,7H,8H-imidazo[4,5-d][1,3]diazepin-8-ol

Pentostatin is only found in individuals that have used or taken this drug. It is a potent inhibitor of adenosine deaminase. The drug is effective in the treatment of many lymphoproliferative malignancies, particularly hairy-cell leukemia. It is also synergistic with some other antineoplastic agents and has immunosuppressive activity. [PubChem]Pentostatin is a potent transition state inhibitor of adenosine deaminase (ADA), the greatest activity of which is found in cells of the lymphoid system. T-cells have higher ADA activity than B-cells, and T-cell malignancies have higher activity than B-cell malignancies. The cytotoxicity that results from prevention of catabolism of adenosine or deoxyadenosine is thought to be due to elevated intracellular levels of dATP, which can block DNA synthesis through inhibition of ribonucleotide reductase. Intracellular activation results in incorporation into DNA as a false purine base. An additional cytotoxic effect is related to its incorporation into RNA. Cytotoxicity is cell cycle phase-specific (S-phase). D000970 - Antineoplastic Agents > D000903 - Antibiotics, Antineoplastic > D005573 - Formycins L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents D004791 - Enzyme Inhibitors > D058892 - Adenosine Deaminase Inhibitors C471 - Enzyme Inhibitor > C2157 - Adenosine Deaminase Inhibitor

Histidylleucine

(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanoic acid

Histidylleucine is a dipeptide composed of histidine and leucine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Lysergic acid

6-Methyl-9,10-didehydroergoline-8-carboxylic acid

An ergoline alkaloid comprising 6-methylergoline having additional unsaturation at the 9,10-position and a carboxy group at the 8-position.

4-METHYL-2,4-BIS(4-HYDROXYPHENYL)PENT-1-ENE

Phenol, 4,4-(1,1-dimethyl-3-methylene-1,3-propanediyl)bis-

Nbbcc

butyl 9H-pyrido[3,4-b]indole-3-carboxylate

C16H16N2O2 (268.1211716)

N-Butyl-beta-carboline-3-carboxylate is a member of beta-carbolines.

3-Methylcholanthrene

16-methylpentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²⁰]icosa-1,3,5,7,9,11,13(20),14,16-nonaene

17-Dihydro Equilenin

17alpha-Dihydroequilenin

Oprea1_798169

3-Hydroxyestra-1,3,5(10),6-tetraen-17-one

Indanestrol

4,4-(2-Ethyl-1-butenylidene)diphenol

1,1-Bis(4-hydroxyphenyl)-2-ethyl-1-butene

Methyldymron

N-methyl-N-phenyl-N-(2-phenylpropan-2-yl)carbamimidic acid

N,N-Diacetylbenzidine

5,6-Cyclopenteno-1,2-benzanthracene

2,3-Dihydro-1H-benzo[a]cyclopent[h]anthracene

RIPAZEPAM

1-ethyl-3-methyl-8-phenyl-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-5-one

C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent

Razoxane

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D054659 - Diketopiperazines D000970 - Antineoplastic Agents > D050256 - Antimitotic Agents D050258 - Mitosis Modulators

N-acetylcarnosine

(2R)-2-({1-hydroxy-3-[(1-hydroxyethylidene)amino]propylidene}amino)-3-(1H-imidazol-5-yl)propanoate

N-Acetylcarnosine (NAC) is a naturally-occurring compound chemically related to the dipeptide carnosine. Its molecular structure is similar to carnosine with the exception that it carries an additional acetyl group. This makes NAC a more stable molecule which is not easily destroyed by carnosinase, an enzyme that breaks down carnosine to its constituent amino acids, beta-alanine and histidine.; NAC is a free-radical scavenger and is particularly active against lipid peroxidation in the different parts of the lens in the eye. It is the active ingredient of eye drops used in order to prevent or treat cataract. [HMDB] N-Acetylcarnosine (NAC) is a naturally-occurring compound chemically related to the dipeptide carnosine. Its molecular structure is similar to carnosine with the exception that it carries an additional acetyl group. This makes NAC a more stable molecule which is not easily destroyed by carnosinase, an enzyme that breaks down carnosine to its constituent amino acids, beta-alanine and histidine. NAC is a free-radical scavenger and is particularly active against lipid peroxidation in the different parts of the lens in the eye. It is the active ingredient of eye drops used in order to prevent or treat cataract. N-Acetylcarnosine, a natural histidine-containing dipeptide, is a source of pharmacological principal L-carnosine. N-Acetylcarnosine is a potent ophthalmic agent in human cataracts[1].

Kamahine C

5,5-dihydroxy-4,4,8,8-tetramethyl-7-oxaspiro[bicyclo[3.2.1]octane-6,2-oxolan]-3-en-2-one

Kamahine A is a constituent of honey from Weinmannia racemosa. Found in honey from Kamali (Weinmannia racemosa)

3-carboxy-4-methyl-5-pentyl-2-furanpropanoic acid

2-(2-carboxyethyl)-4-methyl-5-pentylfuran-3-carboxylic acid

3-Carboxy-4-methyl-5-pentyl-2-furanpropanoic acid is a urofuranic acid. Urofuranic acids are usually derived from furanoic acids, and have two carboxyl groups at the 3- and 4-positions of the furan ring.

Dexrazoxane

4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione

An antimitotic agent with immunosuppressive properties. Dexrazoxane, the (+)-enantiomorph of razoxane, provides cardioprotection against anthracycline toxicity. It appears to inhibit formation of a toxic iron-anthracycline complex. [PubChem]. The Food and Drug Administration has designated dexrazoxane as an orphan drug for use in the prevention or reduction in the incidence and severity of anthracycline-induced cardiomyopathy. V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AF - Detoxifying agents for antineoplastic treatment D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D054659 - Diketopiperazines D000970 - Antineoplastic Agents > D050256 - Antimitotic Agents D020011 - Protective Agents > D002316 - Cardiotonic Agents D002317 - Cardiovascular Agents D050258 - Mitosis Modulators D004791 - Enzyme Inhibitors

Isoleucyl-Histidine

2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-3-(1H-imidazol-5-yl)propanoate

Isoleucyl-Histidine is a dipeptide composed of isoleucine and histidine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.

Histidylisoleucine

(2S,3S)-2-{[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino}-3-methylpentanoic acid

Histidylisoleucine is a dipeptide composed of histidine and isoleucine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Hydroxyprolyl-Histidine

2-{[hydroxy(4-hydroxypyrrolidin-2-yl)methylidene]amino}-3-(1H-imidazol-5-yl)propanoate

Hydroxyprolyl-Histidine is a dipeptide composed of hydroxyproline and histidine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.

Histidylhydroxyproline

(2S,4R)-1-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

Histidinylhydroxyproline is a dipeptide composed of histidine and hydroxyproline. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Leucyl-Histidine

2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]-3-(1H-imidazol-5-yl)propanoate

Leucyl-Histidine is a dipeptide composed of leucine and histidine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.

Hesperaline

[2-(3,4-dimethoxybenzoyloxy)ethyl]trimethylazanium

C14H22NO4+ (268.1548752)

Hesperaline is found in brassicas. Hesperaline is an alkaloid from seeds of damask violet (Hesperis matronalis Cruciferae

(+)-Lysergic acid

6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxylic acid

3-(1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoic acid

3-{1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-trien-7-yl}-2-cyanoprop-2-enoic acid

Estra-1,3,5,7,9-pentaene-3,17beta-diol

15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,3,5,7,9-pentaene-5,14-diol

(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol

D000970 - Antineoplastic Agents > D000903 - Antibiotics, Antineoplastic > D005573 - Formycins D004791 - Enzyme Inhibitors > D058892 - Adenosine Deaminase Inhibitors

Razoxane, (R)-

4-[2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione

4-Bis(2-hydroxyethyl)amino-L-phenylalanine

2-amino-3-{4-[bis(2-hydroxyethyl)amino]phenyl}propanoic acid

1,1-Bis(4-hydroxyphenyl)cyclohexane

4-[1-(4-hydroxyphenyl)cyclohexyl]phenol

Histidinyl-Leucine

2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-4-methylpentanoate

N-Acetylcarnosine

2-({1-hydroxy-3-[(1-hydroxyethylidene)amino]propylidene}amino)-3-(1H-imidazol-5-yl)propanoate

N'-Benzoyl-N,N'-dimethylbenzohydrazide

4-Amino-5-fluoro-3-phenylpentanoic acid

Nafazatrom

3-methyl-1-[2-(naphthalen-2-yloxy)ethyl]-4,5-dihydro-1H-pyrazol-5-one

C78275 - Agent Affecting Blood or Body Fluid > C29750 - Thrombolytic Agent D004791 - Enzyme Inhibitors > D016859 - Lipoxygenase Inhibitors D006401 - Hematologic Agents > D005343 - Fibrinolytic Agents D050299 - Fibrin Modulating Agents D000970 - Antineoplastic Agents D002317 - Cardiovascular Agents

1-Methyl-1,2-dihydrobenzo[j]aceanthrylene

19-methylpentacyclo[11.6.1.0^{2,11}.0^{5,10}.0^{17,20}]icosa-1(20),2(11),3,5,7,9,12,14,16-nonaene

FPL 12924AA

2-Amino-N-(1-methyl-1,2-diphenylethyl)acetamide

[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S,3S)-2-amino-3-methylpentanoate

[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S,3S)-2-amino-3-methylpentanoic acid

1-(2-Benzoylphenyl)-1,3-dimethylurea

N-(2-Benzoylphenyl)-N,n-dimethylcarbamimidate

Estrogen

4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

A steroid hormone that stimulates or controls the development and maintenance of female sex characteristics in mammals by binding to oestrogen receptors. The oestrogens are named for their importance in the oestrous cycle. (ChEBI). Estrogen is found in date and apricot. G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CC - Estrogens, combinations with other drugs G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CB - Synthetic estrogens, plain L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02A - Hormones and related agents > L02AA - Estrogens D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D009676 - Noxae > D002273 - Carcinogens

Pectinolide B

Laurencial

Papyracon B

[1aR-[1aalpha,3abeta,5E(S*),7alpha,7aS*]]-Tetrahydro-3a,7-dihydroxy-5-(2-hydroxypropylidene)-2,2-dimethyl-1H,5H-cyclopropa[c]benzofuran-4(3aH)-one

endoperoxide hormone G3

CHEMBL2010237

NSC 25433

N,N-Bis(phenethyl)urea

Isolysergic acid

D-Isolysergic acid

D-Lysergic acid

Paspalic acid

Papyracon C

[1aR-[1aalpha,3abeta,5E(R*),7a,7aS*]]-Tetrahydro-3a,7-dihydroxy-5-(2-hydroxypropylidene)-2,2-dimethyl-1H,5H-cyclopropa[c]benzofuran-4(3aH)-one

N,N-DIETHYL-N,N-DIPHENYLUREA

CHEMBL157966

Maybridge4_003751

ZINC4394490

Ramacemide

D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D002491 - Central Nervous System Agents > D000927 - Anticonvulsants C78272 - Agent Affecting Nervous System D020011 - Protective Agents

Norpheniramine acetate

SCHEMBL9145559

12-Deoxy-Colletodiol

C14H20O5

NYKNLDBQDASCRB-UHFFFAOYSA-

2-Methyl-6-methoxy-4-phenyl-2,3-dihydro-3,3-dimethylbenzofuran

Bartanol

8a-hydroxy-7-methoxy-3,3,6,8,8-pentamethyl-1,2-benzodioxin-5-one

Salviolone

9H-Cyclohepta[a]naphthalen-9-one,1,2,3,4- tetrahydro-10-hydroxy-4,4,8-trimethyl-

Salviolone is a natural product found in Salvia miltiorrhiza and Salvia paramiltiorrhiza with data available.

butyl 5-[(1R)-1-hydroxyethyl]-gamma-oxofuran-2-butanoate

FB3

C18H20O2

1-methoxy-5R,10S-agroclavine

bartallol

SCHEMBL6233568

SCHEMBL6229521

(+-)-(2Xi,3aXi)-2-Methoxy-(3ar,7at)-hexahydro-spiro[cyclopropan-1,2-indan]-2r,3c-dicarbonsaeure|(+-)-(2Xi,3aXi)-2-methoxy-(3ar,7at)-hexahydro-spiro[cyclopropane-1,2-indan]-2r,3c-dicarboxylic acid

Wasabidienone A

1-Deoxy-L-erythritol 3-O-??-D-glucopyranoside

C10H20O8 (268.115812)

(+)-integrasone|integrasone

DTXSID20938932

SCHEMBL20825151

N-methyl-2-(methylamino)-N-(2-phenylethyl)benzamide

7-isobutyryloxy-8,9-dihydroxythymol

(1S,2Z,4S)-1-butyl-4-hydroxy-4-[(2S)-5-oxo-2,5-dihydrofuran-2-yl]but-2-en-1-yl acetate|5S-[(4S-acetyloxy)-(1S-hydroxy)-2Z-octenyl]-2(5H)-furanone|pectinolide H

Salvinone

alcyopterosin K

C17H20N2O

2,2-Dimethyl-4-(hydroxymethyl)-5-(2-chloroethyl)-6-(hydroxymethyl)indan

5-(prop-1-enyl)-5-propyl-2,2 -dihydroxybiphenyl

3-hydroxy-5-methoxy-2,4-dimethyl-4-(2-methylbutyryloxy)-2,5-cyclohexadien-1-one

1b-Ethyl-1a,1b,3,4,8c,9,10,10a-octahydro-2H-oxireno(4,5-b(pyrido(3,2-c(carbazole

Ethyl beta-carboline-1-propionate

butyl 3-(2,4-dihydroxy-5-methoxyphenyl)propionate

N-(3-Ethylbenzoyl)benzhydrazide

N-(4-Ethylbenzoyl)benzhydrazide

4-acetyl-2-[(1E)-5-hydroxyhex-1-en-1-yl]-5-methoxy-2-methylfuran-3(2H)-one|huaspenone B

pestalotioprolide B

N1C=C(C2=CC=CC=C12)C=C1C(N(C(N1C)=N/C)C)=O

3-methoxy-1,5-diphenylpentan-1-one

coibacin D

3-hydroxyillifunone B

CHEMBL2386317

Dasycarpidone

(?)-phenylethyl-8-O-alpha-L-rhamnopyranoside

5-(5-carboxymethyl-2-oxocyclopentyl)-3-pentenyl acetate

huaspenone B

Chenopodolan A

1alpha-chloro-2beta-hydroxyeremophil-7(11),9-dien-8-one

henrylactone F

pezizolide C

Xochitlolone

6-methyl-8,9-didehydro-ergoline-8-carboxylic acid|6-Methyl-Delta8,9-ergolen-8-carbonsaeure|Delta8,9-Lysergsaeure|Lysergsaeure

Sphaelactone A

11-Deoxy-Colletodiol

(3Z,9Z)-7-chloro-6-hydroxy-12-oxo-pentadeca-3,9-dien-1-yne

3-hydroxy-5-methoxy-2,6-dimethyl-6-(2-methylbutyryloxy)-2,4-cyclohexadien-1-one

Atylosol

WDHSIBDVOVMUBZ-UHFFFAOYSA-

3,4-dimethyl-5-carboxyethyl-2-furanpentanoic acid

7,8-Dihydroxy-isobutyryl-thymol

[1,1-Biphenyl]-2,2-diol, 5-(2-propenyl)-5-propyl-

8,9-Dihydroxy-10-isobutyryloxythymol

3-hydroxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

Acetic acid 3-(3,4,5-trimethoxyphenyl)propyl ester

(E)-4,4-dihydroxy-7-en-8,8-lignan

Heudelotine

(8R)-14-hydroxy-7,7,13-trimethyltricyclo[9.4.0.03,8]pentadeca-1(11),2,4,12,14-pentaen-6-one

Heudelotine is a natural product found in Jatropha curcas and Ricinodendron heudelotii with data available.

Diethylstilbestrol

Diethylstilbestrol (Stilbestrol)

G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CC - Estrogens, combinations with other drugs G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CB - Synthetic estrogens, plain L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02A - Hormones and related agents > L02AA - Estrogens D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D009676 - Noxae > D002273 - Carcinogens CONFIDENCE standard compound; INTERNAL_ID 4237 CONFIDENCE standard compound; INTERNAL_ID 4161

3,6-diphenylcyclohexane-1,2-diol

NCGC00381044-02!3,6-diphenylcyclohexane-1,2-diol

3,6-diphenylcyclohexane-1,2-diol

NCGC00381044-01!3,6-diphenylcyclohexane-1,2-diol

NPE_269.1647_12.5

CONFIDENCE Tentative identification: most likely structure (Level 3); INTERNAL_ID 1105

REMACEMIDE

3,6-diphenylcyclohexane-1,2-diol

1,3-diethyldiphenylurea

N,N-DIETHYL-N,N-DIPHENYLUREA

CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1062

N-Acetylcarnosine

A dipeptide that is the N-acetyl derivative of carnosine. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; BKAYIFDRRZZKNF-VIFPVBQESA-N_STSL_0185_N-acetyl-L-carnosine_0500fmol_180425_S2_LC02_MS02_25; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I.

PENTOSTATIN

A member of the class of coformycins that is coformycin in which the hydroxy group at position 2 is replaced with a hydrogen. It is a drug used for the treatment of hairy cell leukaemia. D000970 - Antineoplastic Agents > D000903 - Antibiotics, Antineoplastic > D005573 - Formycins L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents D004791 - Enzyme Inhibitors > D058892 - Adenosine Deaminase Inhibitors C471 - Enzyme Inhibitor > C2157 - Adenosine Deaminase Inhibitor

3,6-diphenylcyclohexane-1,2-diol [IIN-based on: CCMSLIB00000845865]

NCGC00381044-01!3,6-diphenylcyclohexane-1,2-diol [IIN-based on: CCMSLIB00000845865]

3,6-diphenylcyclohexane-1,2-diol [IIN-based: Match]

NCGC00381044-01!3,6-diphenylcyclohexane-1,2-diol [IIN-based: Match]

2-(Cyclohexylmethylsulfamoyl)aniline

2-Amino-N-cyclohexyl-N-methylbenzenesulfonamide

CONFIDENCE standard compound; INTERNAL_ID 1229; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9150; ORIGINAL_PRECURSOR_SCAN_NO 9149 CONFIDENCE standard compound; INTERNAL_ID 1229; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9156; ORIGINAL_PRECURSOR_SCAN_NO 9152 CONFIDENCE standard compound; INTERNAL_ID 1229; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9179; ORIGINAL_PRECURSOR_SCAN_NO 9178 CONFIDENCE standard compound; INTERNAL_ID 1229; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9206; ORIGINAL_PRECURSOR_SCAN_NO 9204 CONFIDENCE standard compound; INTERNAL_ID 1229; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9228; ORIGINAL_PRECURSOR_SCAN_NO 9225 CONFIDENCE standard compound; INTERNAL_ID 1229; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9193; ORIGINAL_PRECURSOR_SCAN_NO 9192

N-Acetyl-carnosine; LC-tDDA; CE10

N-Acetyl-carnosine; LC-tDDA; CE20

N-Acetyl-carnosine; LC-tDDA; CE30

N-Acetyl-carnosine; LC-tDDA; CE40

3,6-diphenylcyclohexane-1,2-diol_major

3,6-diphenylcyclohexane-1,2-diol_minor

EQUILIN_major

Dihydroxymelphalan

Dihydroxy Melphatalan-d8

His Ile

His Leu

Ile His

Leu His

Isobutylglycine

5,8,11,14-Octadecatetraynoic acid

Dexrazoxane

V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AF - Detoxifying agents for antineoplastic treatment D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D054659 - Diketopiperazines D020011 - Protective Agents > D002316 - Cardiotonic Agents D002317 - Cardiovascular Agents D004791 - Enzyme Inhibitors

Hpro-his

1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

His-HPro

2-[(4-hydroxypyrrolidin-2-yl)formamido]-3-(1H-imidazol-5-yl)propanoic acid

His-ile

2-(2-amino-3-methylpentanamido)-3-(1H-imidazol-5-yl)propanoic acid

His-leu

2-(2-amino-4-methylpentanamido)-3-(1H-imidazol-5-yl)propanoic acid

A dipeptide formed from L-histidine and L-leucine residues.

Ile-his

2-[2-amino-3-(1H-imidazol-5-yl)propanamido]-3-methylpentanoic acid

A dipeptide composed of L-isoleucine and L-histidine joined by a peptide linkage.

Leu-his

2-[2-amino-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanoic acid

A dipeptide formed from L-leucine and L-histidine residues.

Hesperaline

{2-[(3,4-dimethoxyphenyl)carbonyloxy]ethyl}trimethylazanium

C14H22NO4 (268.1548752)

Kamahine C

5,5-dihydroxy-4,4,8,8-tetramethyl-7-oxaspiro[bicyclo[3.2.1]octane-6,2-oxolan]-3-en-2-one

DMABA-d6 NHS ester

C13H8D6N2O4 (268.133015468)

FA 18:8

Octadeca-15,17-(E)-dien-9,11,13-triynoic acid

CMPentylF

2-(2-carboxyethyl)-4-methyl-5-pentylfuran-3-carboxylic acid

FA 14:4;O3

1R,2R,2E)-2-(5-methoxy-5-oxo-2- penten-1-yl)-3-oxo-cyclopentaneacetic acid methyl ester

Hippulin

14-isoestra-1,3,5(10),8-tetraen-3-ol-17-one

alcyopterosin K

C15H21O2Cl (268.1229996)

4-(2,2-DIETHOXY-ETHOXY)-BENZOIC ACID METHYL ESTER

1-(3-BENZYLOXY-PHENYL)-PIPERAZINE

1-(4-phenylmethoxyphenyl)piperazine

9-(2-Carboxy-2-cyanovinyl)julolidine

(4-CHLORO-BENZYL)-(3-MORPHOLIN-4-YL-PROPYL)-AMINE

Phosphonic acid,P-(3,3-diethoxypropyl)-, diethyl ester

C11H25O5P (268.143953)

chloride standard

C14H18F2N2O (268.1387122)

(2R,3R)-2,3-DIHYDROXYBUTANEDIHYDRAZIDE

C12H14F2N4O (268.1135618)

TRANS-2,3-DIFLUORO-1-METHOXY-4-(4-PROPYL-CYCLOHEXYL)-BENZENE

C16H22F2O (268.1638626)

1-ethoxy-4-(4-ethylcyclohexyl)-2,3-difluorobenzene

C16H22F2O (268.1638626)

3,6-Bis(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazine

C14H16N6 (268.1436376)

3-(PIPERIDIN-4-YL)-5-(TRIFLUOROMETHYL)-1H-INDOLE

C14H15F3N2 (268.1187266)

Phenol,4-(3,4-dihydro-2,2,4-trimethyl-2H-1-benzopyran-4-yl)-

(2-CHLORO-5-METHYL-PHENOXY)-ACETICACID

tert-Butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate

C12H21BO2SSi (268.11245160000004)

3-T-BDMSTHIOPHENYLBORONIC ACID

N-[3-[ethyl(phenylmethyl)amino]phenyl]acetamide

3,4,5-Triethoxybenzohydrazide

C13H17FN2O3 (268.12231440000005)

N-[3-Fluoro-4-[(methylamino)carbonyl]phenyl]-2-methylalanine methyl ester

4-(TERT-BUTYL)-2-METHYL-[1,1-BIPHENYL]-4-CARBOXYLIC ACID

tert-butyl 3-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate

4-ACETYL-4-CYANO-5-(INDOL-3-YL)PENTAN-2-ONE

C12H24N2OSi2 (268.14270939999994)

1-Hexyl-3-Methylimidazolium Perchlorate

C10H21ClN2O4 (268.1189776)

1,3-bis(3-cyanopropyl)tetramethyldisiloxane

(2,4-Di-tert-butoxypyrimidin-5-yl)boronic acid

C12H21BN2O4 (268.1594296)

Deanol acetamidobenzoate

2-DIMETHYLAMINOETHANOL-p-ACETAMIDO-BENZOATE

C78272 - Agent Affecting Nervous System > C47795 - CNS Stimulant

(1Z,3Z)-1,4-DIIODO-2,3-DIMETHYL-BUTA-1,3-DIENE

(1S,2S)-(-)-N-(4-TOLUENESULPHONYL)-1,2-DIAMINOCYCLOHEXANE

3-(Di-tert-butylphosphino)propane-1-sulfonic acid

C11H25O3PS (268.126195)

1-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene

C19H21F (268.1627198)

Methyl 3-O-benzyl-a-L-rhamnopyranoside

ETHYL 3,4,5-TRIMETHOXYPHENYL PROPIONATE

N-ETHYL-N-METHYL-3-(PYRROLIDIN-3-YL)BENZAMIDE HYDROCHLORIDE

ethyl 2-amino-4-(2-cyclopentylethyl)-1,3-thiazole-5-carboxylate

2-butoxy-2-phenylacetophenone

dihexyldichlorosilane

C12H26Cl2Si (268.1180736)

CIS-1,4-DIBENZYLOXY-2-BUTENE

3-(4-Hydroxyphenyl)-1,1,3-trimethyl-5-indanol

Benzenesulfonamide,4-amino-N-cyclohexyl-N-methyl-

4-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

1-dodecanesulfonyl chloride

C12H25ClO2S (268.12637)

5-(Hexamethyleneimin-1-yl)-2-methylsulfonylaniline

3-(3-Methylpiperidin-1-yl)-4-methylsulfonylaniline

2,5-Diiodopyridin-3-ol

tert-butyl N-[(5,6-dimethoxypyridin-2-yl)methyl]carbamate

2-METHYLIDENE-1,4-DIMORPHOLINOBUTANE-1,4-DIONE

4-(1,1-Difluoroethyl)phenylboronic Acid Pinacol Ester

C14H19BF2O2 (268.1446088)

7-(tert-butoxycarbonyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxylic acid

tert-butyl 1,3-dioxo-2,7-diazaspiro[4.5]decane-7-carboxylate

C13H17FN2O3 (268.12231440000005)

[2-(4-fluoro-phenyl)-2-hydroxyimino-ethyl]-carbamic acid tert-butyl ester

2-(2-phenylpyrrolidin-1-yl)pyridine-3-carboxylic acid

n,n-bis(salicylidene)ethylenediamine

Benzenebutanoic acid, a-phenyl-, ethyl ester

m-PEG5-SH

C11H24O5S (268.1344374)

1-[4-(3-METHYL-4-ISOPROPYL-PHENOXY)-PHENYL]-ETHANONE

1-[4-(3-TERT-BUTYL-PHENOXY)-PHENYL]-ETHANONE

Enfuvirtide

Benzene,(2,3-diphenyl-1-cyclopropen-1-yl)-

2-benzhydryloxyoxane

Benzoic acid,4-methyl-, 2-(4-methylbenzoyl)hydrazide

2-amino-6-isopropyl-4,5,6,7-tetrahydro-thieno-[2,3-c]pyridine-3-carboxylic acid ethyl ester

4-(4-Thiazolyl)-1-piperidinecarboxylic acid 1,1-dimethylethyl ester

6-Benzyl-5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylic acid

2-(BENZYLOXY)-5-(TERT-BUTYL)BENZALDEHYDE

diethyl 1-amino-3-isopropyl-1H-pyrrole-2,4-dicarboxylate

Cyclohexyl(diphenyl)phosphine

C18H21P (268.1380796)

3,4,4-trimethyl-1-(4-methylphenyl)sulfonylimidazolidine

Benzamide,N,N-1,2-ethanediylbis-

(4-Pentyl-4-biphenylyl)boronic acid

2-Methylnaphthalene-1-boronic Acid Pinacol Ester

C15H21FO3 (268.14746479999997)

3-Fluoro-4-(octyloxy)benzoic acid

benzo-15-crown-5

2,5,11,14-tetraoxa-8-azoniabicyclo[13.4.0]nonadeca-1(19),15,17-triene

C14H22NO4 (268.1548752)

2-Methyl-1,4-bis(trimethylsiloxy)benzene

C13H24O2Si2 (268.1314764)

4-octyloxybenzoyl chloride

2-benzyl-6-nitro-1,2,3,4-tetrahydroisoquinoline

N-Phenyldiethanolamine 2-pyridylboronate

C15H17BN2O2 (268.1383012)

tert-Butyl 3-(thien-2-yl)piperazine-1-carboxylate, 1-(tert-Butoxycarbonyl)-3-(thien-2-yl)piperazine

(Z)-4,4-(hex-3-ene-3,4-diyl)diphenol

Bz-L-Phe-NH2

2-(4-ETHOXY-PHENYL)-6-METHYL-2H-BENZOTRIAZOL-5-YLAMINE

4,4-ethylenedipiperidine dihydrochloride

C12H26Cl2N2 (268.1472936)

TRANS-N-P-TOLYLSULFONYL-1,2-DIAMINOCYCLOHEXANE

4-(4-n-Pentylphenyl)benzoic acid

ethyl prop-2-enoate,N-(hydroxymethyl)-2-methylprop-2-enamide,prop-2-enenitrile

7-(4-METHOXYPHENYL)-5,6-DIMETHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE

Vindeburnol

7-(TERT-BUTOXYCARBONYL)-5,6,7,8-TETRAHYDRO-[1,2,4]TRIAZOLO[4,3-A]PYRAZINE-3-CARBOXYLIC ACID

4-[(4-ethoxyphenyl)iminomethyl]-N,N-dimethylaniline

1-Ethyl-4-[(4-methylphenyl)sulfonyl]piperazine

benzoin isobutyl ether

1-(2-BENZO[1,3]DIOXOL-5-YL-IMIDAZO[1,2-A]PYRIDIN-3-YLMETHYL)-PIPERIDINE-4-CARBOXYLICACID

N-Ethyl-N-methyl-3-(3-pyrrolidinyl)benzamide hydrochloride (1:1)

(R)-2-Methyl-1,1-binaphthalene

4-aminobutyl-4-hydroxy-3,5-dimethoxybenzoate

C13H18NO5- (268.1184918)

cis-3-(Boc-aMino)-5-(trifluorMethyl)piperidine

tert-butyl N-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]carbamate

5-Cyanoindole-2-boronic acid, pinacol ester

C15H17BN2O2 (268.1383012)

Phenanthrene,9-methyl-10-phenyl-

4,4,5,5-Tetramethyl-2-(naphthalen-1-ylmethyl)-1,3,2-dioxaborolane

4,4,5,5-Tetramethyl-2-(naphthalen-2-ylmethyl)-1,3,2-dioxaborolane

C13H17FN2O3 (268.12231440000005)

methyltris(2-methoxyethoxy)silane

C10H24O6Si (268.1342084)

ethyl N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate

(1R,2R)-(+)-N-(4-TOLUENESULPHONYL)-1,2-DIAMINOCYCLOHEXANE

2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile

C15H17BN2O2 (268.1383012)

trendione

4-[(2S)-2-Methylbutyl]-[1,1-biphenyl]-4-carboxylic acid

4-METHYL-N-(2-(PYRROLIDIN-1-YL)ETHYL)BENZENESULFONAMIDE

1-METHYL-3,4-DIHYDROSPIRO[CHROMENE-2,4-PIPERIDIN]-4-AMINE HYDROCHLORIDE

tert-Butyl-4-(methyl)biphenyl-2-carboxylate

4-Acetylamino-2-(bis(2-hydroxyethyl)amino)anisole

N-(3-(DIETHYLAMINO)PHENYL)BENZAMIDE

H-Dab(Boc)-Ome.HCl

C10H21ClN2O4 (268.1189776)

4-methoxybenzaldehyde azine

4-Dimethylamino-4-nitrostilbene

4-Dimethylamino-4′-nitrostilbene

1-tert-Butyl 4-methyl 4-cyanopiperidine-1,4-dicarboxylate

7-Oxabicyclo[2.2.1]heptane-2-carboxylic acid, 3-[(4-methyl-1-piperazinyl)carbonyl]-, (1R,4S)-rel-

D000970 - Antineoplastic Agents D004791 - Enzyme Inhibitors C471 - Enzyme Inhibitor

Ornithine phenylacetate

C78275 - Agent Affecting Blood or Body Fluid

1,2-Dinaphthylmethane

5-methyl-N-(4,5,6-trimethylpyrimidin-2-yl)-1,3-benzoxazol-2-amine

4,4-Propane-1,3-diyldipiperazine-2,6-dione

C16H17BO3 (268.12706820000005)

4-[(3-Methylphenoxy)methyl]-2-phenyl-1,3,2-dioxaborolane

Benzeneboronic acid, cyclic ((p-tolyloxy)methyl)ethylene ester

C16H17BO3 (268.12706820000005)

Benzeneacetic acid, 3,4-dimethoxy-, trimethylsilyl ester

Methyl (3-methoxyphenyl)[(trimethylsilyl)oxy]acetate

Acetic acid, [3-methoxy-4-(trimethylsiloxy)phenyl]-, methyl ester

Benzeneacetic acid, 4-methoxy-alpha-[(trimethylsilyl)oxy]-, methyl ester

Methyl (2-methoxyphenyl)[(trimethylsilyl)oxy]acetate

2-Amino-7-[2-(2-hydroxy-1-hydroxymethyl-ethylamino)-ethyl]-1,7-dihydro-purin-6-one

C10H16N6O3 (268.1283826)

N-Methyl-N-[3-phenyl-3-(2-pyridinyl)propyl]acetamide

3,6-Diphenylcyclohexan-1,2-diol

2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid

Histidylleucine zwitterion

Paspalate

LYSERGate

C12H20N4O3+2 (268.15353300000004)

L-lysine-p-nitroanilide

(2S)-2-[[(2S,3S)-2-azaniumyl-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoate

(2Z)-2-cyano-3-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)acrylic acid

[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S,3S)-2-amino-3-methylpentanoate

Acetylcarnosine

N-Acetyl-L-carnosine

N-Acetylcarnosine, a natural histidine-containing dipeptide, is a source of pharmacological principal L-carnosine. N-Acetylcarnosine is a potent ophthalmic agent in human cataracts[1].

6-Dehydroestrone

3-Hydroxyestra-1,3,5(10),6-tetraen-17-one

H-Leu-his-OH

17alpha-Dihydroequilin

17alpha-Dihydroequilenin

Cyanotriphenylborate

C19H15BN- (268.129748)

2-(3,3-Diphenylpropylamino)acetamide

Dihydroxy Melphatalan-d8

4-Bis(2-hydroxyethyl)amino-L-phenylalanine

D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds

N-butylharmine

A member of the class of beta-carbolines that is 9H-beta-carboline substituted by a butyl group at position 9, methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity.

N-(1,8-dimethyl-3-pyrazolo[3,4-b]quinolinyl)propanamide

N-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methylidene]methanimidamide

2,2-dimethyl-N-pyridin-4-yl-3H-benzofuran-7-carboxamide

2-tert-butyl-N-(phenylmethyl)-4-pyridinecarboxamide

3-(2-Hydroxyphenyl)-1,1,3-trimethyl-5-indanol

4,6-dimethyl-N-[(E)-1-phenylethylideneamino]pyrimidine-2-carboxamide

Histidinyl-hydroxyproline

5-[[2-Furanylmethyl(methyl)amino]methyl]-8-quinolinol

(2,6-Dimethylmorpholin-4-yl)-(1-methyl-5-nitropyrazol-4-yl)methanone

N-(oxolan-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-amine

6-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione

(2R,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile

(2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile

N-butyl-N(2)-(2-thienylacetyl)-L-alaninamide

(9R,13S,14R)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

N-ethyl-N-(4-ethylphenyl)-7H-purin-1-ium-6-amine

C15H18N5+ (268.1562128)

4-Tert-butylbenzyl benzoate

3,5-Dimethoxyphenylacetic acid, trimethylsilyl ester

2,3-Dimethoxyphenylacetic acid, trimethylsilyl ester

C14H16N4Si (268.11441759999997)

4,4,5,5-Tetracyano-1-trimethylsilylmethylcyclohexene

Acetophenone 2-methoxycarbonylphenylhydrazone

2,5-Dimethoxyphenylacetic acid trimethylsilyl ester

(R)-2-Methylbutyric acid (S)-1,5-dimethyl-2-oxo-4-methoxy-6-hydroxy-3,5-cyclohexadienyl ester

Histidylleucine

Methyldymron

(+)-Lysergic acid

6-Methyl-9,10-didehydroergoline-8-carboxylic acid

2,3-Dihydro-1H-benzo(a)cyclopent(H)anthracene

4,4-Cyclohexylidenebisphenol

1,1-Bis(4-hydroxyphenyl)cyclohexane

His-Leu zwitterion

A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Leu. Major species at pH 7.3.

3-methylcholanthrene

Histidylisoleucine

2-(2-carboxyethyl)-4-methyl-5-pentylfuran-3-carboxylic acid

isoleucylhistidine

Histidinyl-Leucine

Hesperaline

C14H22NO4+ (268.1548752)

Hydroxyprolyl-Histidine

3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

(E)-octadeca-15,17-dien-9,11,13-triynoic acid

Carboxymethylpentylfuranpropanoic acid

DMeOB

DMeOB is an agonist of mGluR5 receptor with an IC50 of 3 μM. DMeOB has a negative modulatory effect[1].

3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)

new_metabolite-834158

C14H20O5 (268.131067)

Belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid

3-carboxy-4-methyl-5-pentyl-2-furanpropanoic acid

2-(2-carboxyethyl)-4-methyl-5-pentylfuran-3-carboxylic acid

C14H20O5 (268.131067)

Belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.

8a-hydroxy-3,3,6,6,8,8-hexamethyl-1,2-benzodioxine-5,7-dione

(5ar,11ar)-5a,11a-dimethyl-6,12-dihydro-5,11-dioxa-6,12-diazatetracene

(8s)-3-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4h,7h,8h-imidazo[4,5-d][1,3]diazepin-8-ol

2-methyl-6-(2-phenylethoxy)oxane-3,4,5-triol

(2s,3s)-2-[(1z,3s)-3-hydroxyhept-1-en-1-yl]-6-oxo-2,3-dihydropyran-3-yl acetate

(1s,2s,3r)-3-acetyl-2-(4-carboxy-4-methylbut-3-en-1-yl)-2-methylcyclobutane-1-carboxylic acid

10-hydroxy-4,4,8-trimethyl-1h,2h,3h-cyclohepta[a]naphthalen-9-one

{4-[(2r)-1,2-dihydroxypropan-2-yl]-3-hydroxyphenyl}methyl 2-methylpropanoate

2-{[(2s)-2-(pyridin-3-yl)piperidin-1-yl]methyl}phenol

(3r,4as,6r)-6,8-dihydroxy-3-(4-oxopentyl)-3,4,4a,5,6,7-hexahydro-2-benzopyran-1-one

(2s)-4-acetyl-2-[(1e,5s)-5-hydroxyhex-1-en-1-yl]-5-methoxy-2-methylfuran-3-one

michler's ketone

4-[4-(4-hydroxyphenyl)-2,3-dimethylbut-1-en-1-yl]phenol

(2z,5e)-5-(1h-indol-3-ylmethylidene)-1,3-dimethyl-2-(methylimino)imidazolidin-4-one

(11s)-5-hydroxy-6,12,12-trimethyltricyclo[9.4.0.0³,⁸]pentadeca-1,3(8),4,6,14-pentaen-9-one

(2s,7r)-11-methoxy-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),3,9,12,14-pentaene

methyl 2-hydroxy-3-[4-hydroxy-2,5-bis(prop-1-en-1-yl)oxolan-3-ylidene]propanoate

methyl (2r)-2-hydroxy-3-[(2r,3e,4s,5s)-4-hydroxy-2,5-bis[(1e)-prop-1-en-1-yl]oxolan-3-ylidene]propanoate

4-[2-(4-hydroxy-2-methyl-5-oxooxolan-2-yl)ethyl]-3-propyl-5h-furan-2-one

butyl 3-(2,4-dihydroxy-5-methoxyphenyl)propanoate

(4ar,5s,7r,8r)-8-chloro-7-hydroxy-4a,5-dimethyl-3-(propan-2-ylidene)-5,6,7,8-tetrahydro-4h-naphthalen-2-one

1-deoxy-l-erythritol 3-o-β-d-glucopyranoside

C10H20O8 (268.115812)

{"Ingredient_id": "HBIN002485","Ingredient_name": "1-deoxy-l-erythritol 3-o-\u03b2-d-glucopyranoside","Alias": "NA","Ingredient_formula": "C10H20O8","Ingredient_Smile": "CC(C(CO)OC1C(C(C(C(O1)CO)O)O)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "5171","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}

7,8-dihydroxy-isobutyryl-thymol

{"Ingredient_id": "HBIN012986","Ingredient_name": "7,8-dihydroxy-isobutyryl-thymol","Alias": "NA","Ingredient_formula": "C14H20O5","Ingredient_Smile": "CC(C)C(=O)OCC(C)(C1=C(C=C(C=C1)CO)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "5920","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}

beta-carboline-1-carboxylic acid; butyl ester

{"Ingredient_id": "HBIN018003","Ingredient_name": "beta-carboline-1-carboxylic acid; butyl ester","Alias": "NA","Ingredient_formula": "C16H16N2O2","Ingredient_Smile": "NA","Ingredient_weight": "268.31","OB_score": "NA","CAS_id": "153535-98-9","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "17","PubChem_id": "NA","DrugBank_id": "NA"}

methyl (2r,5r,6r)-5-hydroxy-2-[(1s,2e)-1-hydroxybut-2-en-1-yl]-6-[(1e)-prop-1-en-1-yl]-5,6-dihydro-2h-pyran-3-carboxylate

(2s,6's)-4-methyl-6'-(methylamino)-2'-azaspiro[furan-2,7'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(11'),3',8'(12'),9'-tetraen-5-one

(2s,6'r)-4-methyl-6'-(methylamino)-2'-azaspiro[furan-2,7'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(11'),3',8'(12'),9'-tetraen-5-one

trideca-3,5-dien-7,9,11-triyn-1-yl 3-methylbutanoate