Exact Mass: 586.2787
Exact Mass Matches: 586.2787
Found 500 metabolites which its exact mass value is equals to given mass value 586.2787
,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Irinotecan
Irinotecan is an antineoplastic enzyme inhibitor primarily used in the treatment of colorectal cancer. It is a derivative of camptothecin that inhibits the action of topoisomerase I. Irinotecan prevents religation of the DNA strand by binding to topoisomerase I-DNA complex, and causes double-strand DNA breakage and cell death. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01C - Plant alkaloids and other natural products > L01CE - Topoisomerase 1 (top1) inhibitors D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059004 - Topoisomerase I Inhibitors D004791 - Enzyme Inhibitors Same as: D08086
Baccatin III
C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C273 - Antimitotic Agent relative retention time with respect to 9-anthracene Carboxylic Acid is 1.041 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.042 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.019 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.027 Baccatin III is a natural product isolated from Pacific yew tree and related species. Baccatin III reduces tumor progression by inhibiting the accumulation and suppressive function of MDSCs[1]. Baccatin III is a natural product isolated from Pacific yew tree and related species. Baccatin III reduces tumor progression by inhibiting the accumulation and suppressive function of MDSCs[1].
all-trans-Hexaprenyl diphosphate
all-trans-Hexaprenyl diphosphate is the final product of the hexaprenyl diphosphate biosynthesis pathway. In this pathway, multiple units of isopentenyl diphosphate (IPP) undergo a series of polymerizations to form various polyisoprenoids. There are two different pathways for the biosynthesis of IPP. Bacteria that possess ubiquinone generally use the methylerythritol phosphate pathway (MEP), while the eukaryotic microorganisms use the mevalonate pathway. However, exceptions exist. For example, some eukaryotic microbes, like the green algae and the malarial parasite Plasmodium falciparum, appear to utilize the MEP pathway, and some bacteria utilize the mevalonate pathway (Eisenreich01, Eisenreich04). In Saccharomyces cerevisiae S288C, the initial addition of two isoprenyl units to form (E, E)-farnesyl diphosphate is catalyzed by geranyltransferase / dimethylallyltransferase, encoded by FPP1. An additional unit is added by farnesyltranstransferase (encoded by BTS1), resulting in the formation of all-trans-geranyl-geranyl diphosphate. The last enzyme in this pathway is hexaprenyl diphosphate synthase (encoded by COQ1), which adds additional isoprenoid units to a maximal length unique to the organism. In the case of Saccharomyces cerevisiae S288C, it is 6 units. Polyprenyl diphosphate synthase enzymes, such as hexaprenyl diphosphate synthase, are responsible for determining the final length of the tail. When yeast COQ1 mutants are complemented with homologs from other organisms, ubiquinone biosynthesis is restored, but the tail length of the quinone depends on the source of the enzyme. All-trans-hexaprenyl diphosphate is the final product of hexaprenyl diphosphate biosynthesis pathway.In this pathway multiple units of isopentenyl diphosphate (IPP) undergo a series of polymerizations to form various polyisoprenoids.
Presqualene diphosphate
Presqualene diphosphate is an intermediate in the biosynthesis of Terpenoid. It is a substrate for Farnesyl-diphosphate farnesyltransferase. [HMDB]. Presqualene diphosphate is found in many foods, some of which are soft-necked garlic, pomes, roman camomile, and white cabbage. Presqualene diphosphate is an intermediate in the biosynthesis of Terpenoid. It is a substrate for Farnesyl-diphosphate farnesyltransferase.
Phycocyanobilin
Phycocyanobilin is a linear, open-chain tetrapyrrole pigment that belongs to the family of bilins. It serves as a chromophore in various phytochrome photoreceptors found in cyanobacteria, as well as in the chlorosomes of green sulfur bacteria. Phycocyanobilin is a key component of phycobiliproteins, which are water-soluble pigments involved in light harvesting during photosynthesis. **Chemical Structure:** Phycocyanobilin has a molecular formula of C33H36N4O6 and a molecular weight of approximately 596.67 g/mol. Structurally, it consists of a porphyrin backbone with four pyrrole rings connected by methine bridges. The pyrrole rings contain nitrogen atoms that coordinate a central magnesium ion in phycobiliproteins. Unlike chlorophyll, phycocyanobilin has an open-chain structure due to the presence of a double bond between the C-20 and C-21 positions of the macrocyclic ring, which prevents it from forming a fully circular porphyrin ring. **Properties:** - **Color:** Phycocyanobilin imparts a blue color to the phycobiliproteins in which it is bound. The specific color is due to the electronic structure of the phycocyanobilin molecule, which allows it to absorb light in the red region of the visible spectrum, typically around 620-630 nm. - **Solubility:** Unlike many other pigments, phycocyanobilin is water-soluble due to its binding to phycobiliproteins, which enhances its functionality in the thylakoid membranes of cyanobacteria. - **Chemical Reactivity:** Phycocyanobilin can be isomerized and oxidized to form other bilins, such as phycoerythrobilin and phycourobilin, which have different spectral properties and can be found in different phycobiliproteins. **Biological Role:** Phycocyanobilin plays a critical role in the photosynthetic process of cyanobacteria and certain green sulfur bacteria. Its primary functions include: - **Light Harvesting:** In phycobiliproteins like phycocyanin, phycocyanobilin serves as a light-harvesting antenna. It absorbs light energy and transfers it to the photosynthetic reaction centers, where it is used to drive the synthesis of ATP and NADPH. - **Photoregulation:** In cyanobacteria, phycocyanobilin is also involved in the regulation of photosynthesis through the action of phytochrome-like photoreceptors. These photoreceptors can switch between a Pr (red-absorbing) and a Pfr (far-red-absorbing) form in response to light, regulating gene expression and various metabolic processes. **Synthesis:** Phycocyanobilin is synthesized from the amino acid L-arginine through a series of enzymatic reactions that include the production of 5-aminolevulinic acid (ALA), which is then transformed into protoporphyrin IX. The protoporphyrin IX is subsequently modified to form phycocyanobilin, a process that involves the removal of the macrocyclic ring and the introduction of the double bond at the C-20 and C-21 positions. In summary, phycocyanobilin is an essential pigment for the photosynthetic apparatus of certain photosynthetic organisms, contributing to their ability to capture and utilize light energy for the production of organic compounds. Its unique structure and properties allow it to perform a variety of functions that are critical to the survival and ecological success of these organisms.
(2R,3Z)-Phycocyanobilin
7-Ethyl-10-[4-(1-piperidino)-1-piperidino]carbonyloxycamptothecin
Baccatin III
Dalamid
D018377 - Neurotransmitter Agents > D018847 - Opioid Peptides D018377 - Neurotransmitter Agents > D004745 - Enkephalins
Dihydroouabain
D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D013328 - Strophanthins
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide
Baccatin_III
Baccatin III is a tetracyclic diterpenoid isolated from plant species of the genus Taxus. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an acetate ester and a benzoate ester. It derives from a hydride of a taxane. Baccatin III is a natural product found in Corylus avellana, Taxus wallichiana, and other organisms with data available. Baccatin III is a compound obtained from the needles of the Taxus baccata tree that is used as a precursor of paclitaxel. C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C273 - Antimitotic Agent A tetracyclic diterpenoid isolated from plant species of the genus Taxus. Baccatin III is a natural product isolated from Pacific yew tree and related species. Baccatin III reduces tumor progression by inhibiting the accumulation and suppressive function of MDSCs[1]. Baccatin III is a natural product isolated from Pacific yew tree and related species. Baccatin III reduces tumor progression by inhibiting the accumulation and suppressive function of MDSCs[1].
3beta-hydroxyresiniferonol-6alpha,7alpha-epoxy-12beta-acetoxy-9,13,14-ortho-2E,4E-decadienoate|Yuanhuadin|yuanhuadine
rel-2-{2,6-dimethoxy-4-{tetrahydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)furan-2-yl}phenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol|seslignanoccidentaliol A
N1C(=O)C(CC)=C(C)C1=CC(C(=C1CCC(O)=O)C)=NC1=CC1=C(CCC(O)=O)C(C)=C(C=C2C(=C(C)C(=O)N2)CC)N1
14-hydroxyplagiochiline-A-15-yl 2E,4E,8Z-tetradecatrienoate
(-)-rel-(4R,4aR,7aS,8R,10R,11S,11aS,12aR)-10,11-bis(acetyloxy)-4-(furan-3-yl)dodecahydro-4a,7a,9,9-tetramethyl-13-methylene-2,7-dioxo-6,12a-methano-4H,12aH-pyrano[4,3-b][1]benzoxocin-8-acetic acid methyl ester|cipadesin H|cipatrijugin F
5,7,3,4-tetrahydroxy-8,5-bis(3-methylbut-2-enyl)flavanone-3-O-alpha-L-rhamnopyranoside|dilobenol C
17-defurano-17-(5xi-2,5-dihydroxy-5-hydroxy-2-oxofuran-3-yl)-2?,3?-dehydrosalannol|methyl (2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-8-[(5xi)-2,5-dihydro-5-hydroxy-2-oxofuran-3-yl]-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-3-hydroxy-2a,5a,6a,7-tetramethyl-5-[(3-methyl-1-oxo-2-buten-1-yl)oxy]-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-bc]difuran-6-acetate
methyl-3beta-tigloyloxy-2,6-dihydroxy-1-oxomeliac-8(30)-enate
(rel-1R,3aS,3bR,4R,5aR,7aR,8aS,11aS,13aR,15R,15aS,16aR,16bR,17aS)-15-(acetyloxy)tetradecahydro-1,4,5a,13,13-pentamethyl-2H,8H-7a,16a-epoxy-10H-3,9,12,17-tetraoxacyclopent[3,3a]azuleno[6,5:5,6]cyclooct[1,2,3-cd]-as-indacene-2,5,10,16(1H,13H)-tetrone|lancifodilactone Q
3-methyl-2-(3-methyl-1-oxobutoxy)butanoic acid [(1S,4aR,6S,7S,7aS)-6-acetyloxy-7-ethoxy-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-(hydroxymethyl)-1-(3-methyl-1-oxobutoxy)cyclopenta[c]pyran-4-yl]methyl ester|valeriotriate
trichanolide
A limonoid based on a mexicanolide-type skeleton isolated from Trichilia connaroides.
7beta,16alpha-acetoxy-4beta,20R-dihydroxy-5beta,6beta-epoxy-1-oxo-witha-2,24-dienolide|7beta,16alpha-diacetoxywithanolide D|7??,16??-Diacetoxy withanolide D
(22R,24R,25R,26Phi)-1-oxo-22,26-epoxy-24-O-methyl-3beta,17alpha,24,25,26-pentahydroxyergost-5-ene 3-O-sulfate|cilistol w
2-(4-{[(3-ethyl-heptanoyl)oxy]methyl}phenyl)-5,8-dimethoxy-4-oxo-4H-chromen-7-yl 4-methylbenzoate|prunusin B
(4S,5S,6S,8S,9S,10R,13R,14S,16S,17Z)-6,16-diacetoxy-25-hydroxy-3,7-dioxo-29-nordammara-1,17(20)-dien-21-oic acid
3-(3-methoxy-4-hydroxybenzoyloxy)-6-oxotingenol|milicifoline A
24,25,26,27-tetranor-apotirucalla-(apoeupha)-6alpha-O-methyl,7alpha-senecioyl(7-deacetyl)-11alpha,12alpha,21,23-tetrahydroxy-21,23-epoxy-2,14,20(22)-trien-1,16-dione|meliatetraolenone
JMV3002
Gln His Phe Arg
Irinotecan
L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01C - Plant alkaloids and other natural products > L01CE - Topoisomerase 1 (top1) inhibitors D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059004 - Topoisomerase I Inhibitors D004791 - Enzyme Inhibitors Same as: D08086
C31H38O11_7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aR,4aS,6R,9S,11S,12S,12aR,12bS)
(1S,2S,3R,4S,7R,10S,12R,15S)-4,12-bis(acetyloxy)-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate
(1S,2S,3R,4S,7R,10S,12R,15S)-4,12-bis(acetyloxy)-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹?.0?,?]heptadec-13-en-2-yl benzoate
Glu Ile Tyr Tyr
Glu Leu Tyr Tyr
Glu Pro Arg Trp
Glu Pro Trp Arg
Glu Arg Pro Trp
Glu Arg Trp Pro
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Glu Trp Arg Pro
Glu Tyr Ile Tyr
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Glu Tyr Tyr Ile
Glu Tyr Tyr Leu
Phe Phe His His
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Phe Gln His Arg
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His His Phe Phe
His His Met Tyr
His His Tyr Met
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His Gln Arg Phe
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Ile Glu Tyr Tyr
Ile Tyr Glu Tyr
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Met His His Tyr
Met His Asn Trp
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Pro Glu Arg Trp
Pro Glu Trp Arg
Pro Arg Glu Trp
Pro Arg Trp Glu
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Pro Trp Glu Arg
Pro Trp Arg Glu
Pro Trp Val Trp
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Gln Phe His Arg
Gln Phe Arg His
Gln His Arg Phe
Gln Asn Tyr Tyr
Gln Arg Phe His
Gln Arg His Phe
Gln Tyr Asn Tyr
Gln Tyr Tyr Asn
Arg Glu Pro Trp
Arg Glu Trp Pro
Arg Phe His Gln
Arg Phe Gln His
Arg His Phe Gln
Arg His Gln Phe
Arg Pro Glu Trp
Arg Pro Trp Glu
Arg Gln Phe His
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Arg Trp Glu Pro
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Val Pro Trp Trp
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Tyr Glu Ile Tyr
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Tyr Ile Tyr Glu
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Tyr Lys Tyr Asn
Tyr Leu Glu Tyr
Tyr Leu Tyr Glu
Tyr Asn Lys Tyr
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Tyr Gln Asn Tyr
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3-acetylecdysone 2-phosphate
Presqualene diphosphate
A triterpenyl phosphate that is presqualene in which the hydroxy hydrogen has been replaced by a diphosphate group.
All-trans-hexaprenyl diphosphate
dihydroouabain
D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D013328 - Strophanthins
n,n-di(n-heptyl)-perylene-tetracarbonic acid, diamide
Pipacycline
Tetracycline in which a hydrogen attached to the amide nitrogen is substituted by a 4-[(2-hydroxyethyl)piperazin-1-yl]methyl group. C784 - Protein Synthesis Inhibitor > C1595 - Tetracycline Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic
1-Methyl-5-[4-[10-(2-naphthalenyl)-9-anthracenyl]phenyl]-2-phenyl-1H-benzimidazole
O-[2-(Acetylamino)-2-deoxy-alpha-D-galactopyranosyl]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-serine 1,1-dimethylethyl ester
ethane-1,2-diol,hexanedioic acid,2-hydroxyethyl prop-2-enoate,1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
N,N-(1,2-Ethanediylbis(imino-2,1-ethanediyl))bis(9-methyl-1-phenazinecarboxamide)
6beta,16beta-Diacetoxy-25-hydroxy-3,7-dioxy-29-nordammara-1,17(20)-dien-21-oic acid
A tetracyclic triterpenoid that is 29-nordammara-1,17(20)-diene substituted by acetoxy groups at positions 6 and 16, a carboxy group at position 21, a hydroxy group at position 25 and oxo groups at positions 3 and 7 respectively. It is isolated from the marine-derived fungal strain Aspergillus sydowii PFW1-13 and exhibits antibacterial activity.
(R)-4,11-Diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3,4:6,7]indolizino[1,2-b]quinolin-9-yl [1,4-bipiperidine]-1-carboxylate
(1S,4aS,11aR,12aS)-8-[2-(tert-butylammonio)acetamido]-3-carbamoyl-10-(dimethylamino)-1-(dimethylammonio)-4a,5,7-trihydroxy-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate
[(2S,3S,4S,5R,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneazaniumyl)-3,5,6-trihydroxycyclohexyl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylazanium
3-[(2E)-2-[[3-(2-carboxylatoethyl)-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methylpyrrol-3-yl]propanoate
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-amino-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
beta-1,4-D-mannopyranosyl-beta-1,4-N-acetyl-D-glucosaminyl-beta-1,4-N-acetyl-D-glucosaminylamine
[(2Z,6Z,10Z,14Z,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl] phosphono hydrogen phosphate
3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[[(2S)-3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
(2S)-2-amino-N-[[(2S,10R,12S,14S)-12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide
3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-[(4R)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
[(1S,2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl phosphono hydrogen phosphate
3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[[(2S)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(4R)-3-ethylidene-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-[(3Z)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
(3R,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyl-1-[[3-(2-oxo-3-oxazolidinyl)phenyl]methyl]-2-spiro[indole-3,2-oxolane]one
N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide
N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide
1-cyclohexyl-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea
2-[(2R,4aS,12aS)-8-[[(2-methoxyanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(1,3-dihydroisobenzofuran-5-yl)acetamide
(3Z)-8,12-bis(2-carboxyethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3,15,16-tetrahydrobiline-1,19(21H,24H)-dione
3,4,5-Trihydroxy-6-[5-hydroxy-2-[2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoyl]-4-(3-methylbut-2-enyl)phenoxy]oxane-2-carboxylic acid
3,4,5-Trihydroxy-6-[5-hydroxy-4-[2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoyl]-2-(3-methylbut-2-enyl)phenoxy]oxane-2-carboxylic acid
[(1S,2R,4S,7S,8S,12S,13S,15R,19R)-13,15-diacetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
[2-Hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] heptadecanoate
[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate
[(2R)-1,1,3,3-tetradeuterio-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-propanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-pentanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate
[3-[Hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
[1-Heptanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] nonanoate
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-propanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
[1-Butanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate
[1-Hexanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] decanoate
[1-[Hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentanoyloxypropan-2-yl] undecanoate
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate
[1-[Hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-propanoyloxypropan-2-yl] tridecanoate
[1-Acetyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tetradecanoate
methyl 2-[(1S,6R,7R,11S,14R,15R,16R,18R)-14,18-diacetyloxy-6-(furan-3-yl)-16-hydroxy-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-12-yl]acetate
tigecycline(1+)
An ammonium ion that is the conjugate acid of tigecycline; major species at pH 7.3.
4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3,4:6,7]indolizino[1,2-b]quinolin-9-yl 1,4-bipiperidine-1-carboxylate
1-heptadecanoyl-glycero-3-phospho-(1-myo-inositol)
hexaprenyl diphosphate
A polyprenol diphosphate compound having six prenyl units with undefined stereochemistry about the double bonds.
1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol
A 1-phosphatidyl-1D-myo-inositol in which the two phosphatidyl acyl groups are specified as octanoyl.
Dinoflagellate luciferin(2-)
A dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of dinoflagellate luciferin.
methyl 2-[(1r,2s)-2-[(1ar,3r,3ar,4r,5r,6r,7as)-4,5-bis(acetyloxy)-3-[(5r)-5-hydroxy-2-oxo-5h-furan-3-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
methyl (2e)-3-[(1s,2r,4s,7s,8s,11r,12s,16s,17r,18s)-17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-12-yl]prop-2-enoate
(1s,2r,5r,6s,8r,10r,11s,12r,14r,15r,16s,19s,21r)-21-(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate
(1s,8r,10r,11s,15r)-21-(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate
(1s,3r,7r,10s,12s,13r,15s,17r,18s,21r,22s,23s,25s,29s)-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosan-12-yl acetate
9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosan-12-yl acetate
(2r,3s,6r)-2-{3-[(2r,4ar,6r,8as)-6-[(2s,5r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]but-3-en-1-yl}-6-(2-hydroxypropan-2-yl)-3-methyloxan-3-ol
2-(acetyloxy)-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-12-(propanoyloxy)-6-oxatricyclo[11.4.0.0³,⁷]heptadecan-16-yl 2-methylpropanoate
methyl 13-ethylidene-8-methyl-18-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate
methyl 2-[(1s,2s,3r,5r,6r,13r,14s,16s)-3,14-bis(acetyloxy)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-16-yl]acetate
15-hydroxy-9,9,18,20-tetramethyl-17-(4-methyl-5-oxo-2h-furan-2-yl)-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁰]tricosan-12-yl acetate
2-[4-({[(3s)-3-ethylheptanoyl]oxy}methyl)phenyl]-5,8-dimethoxy-4-oxochromen-7-yl 4-methylbenzoate
1-(4-hydroxy-3-methoxyphenyl)-2-{4-[(2r,3s)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol
(2s,3as,3bs,5s,5as,6s,9ar,9bs,11ar)-5-(acetyloxy)-1-[(6s)-6-(2-hydroxypropan-2-yl)-2-oxooxan-3-ylidene]-3a,3b,6,9a-tetramethyl-4,7-dioxo-decahydro-2h-cyclopenta[a]phenanthren-2-yl acetate
(1r,2s,3r,4s,7r,9r,10s,12r,15s)-4,12-bis(acetyloxy)-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate
(1s,2r,3r,4r,7r,8s,12r,13s,16s,17s)-2-(acetyloxy)-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-12-(propanoyloxy)-6-oxatricyclo[11.4.0.0³,⁷]heptadecan-16-yl 2-methylpropanoate
2-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-5,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl 4-hydroxy-3-methoxybenzoate
2-(2,16-dimethyl-17-{5-methyl-2-[2-(1h-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl}heptadeca-2,4,6,8,10,12,14,16-octaenamido)-3-hydroxy-3-(c-hydroxycarbonimidoyl)propanoic acid
(1s)-4-[(2r,4ar,6r,8as)-6-[(2s,5r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-1-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol
{[(1s,2s,3s)-2-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3-[(1e)-2,6,10-trimethylundeca-1,5,9-trien-1-yl]cyclopropyl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid
methyl 2-{2-[4,5-bis(acetyloxy)-3-(2-hydroxy-5-oxo-2h-furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl}acetate
(1r,2r,6s,7s,8r,10s,11s,12r,16s,17r,18r)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-(nona-1,3-dien-1-yl)-5-oxo-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl acetate
1-acetyl-10-deacetylbaccatin iii
{"Ingredient_id": "HBIN002248","Ingredient_name": "1-acetyl-10-deacetylbaccatin iii","Alias": "NA","Ingredient_formula": "C31H38O11","Ingredient_Smile": "CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)OC(=O)C)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "362","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
6-deoxy-6α-acetoxyatalantin acetate
{"Ingredient_id": "HBIN012312","Ingredient_name": "6-deoxy-6\u03b1-acetoxyatalantin acetate","Alias": "NA","Ingredient_formula": "C31H38O11","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "5146","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
acernikol
{"Ingredient_id": "HBIN014375","Ingredient_name": "acernikol","Alias": "NA","Ingredient_formula": "C31H38O11","Ingredient_Smile": "COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)CCCO","Ingredient_weight": "586.6 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "96","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "11146323","DrugBank_id": "NA"}
azedarachin c
{"Ingredient_id": "HBIN017446","Ingredient_name": "azedarachin c","Alias": "NA","Ingredient_formula": "C32H42O10","Ingredient_Smile": "CC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(CC2OC(=O)C)O)C(=O)CC5(C46C(O6)CC5C7=COC=C7)C)C)O)C","Ingredient_weight": "586.67","OB_score": "NA","CAS_id": "157653-66-2","SymMap_id": "NA","TCMID_id": "2055","TCMSP_id": "NA","TCM_ID_id": "6452","PubChem_id": "10348330","DrugBank_id": "NA"}
baccatin ii
{"Ingredient_id": "HBIN017481","Ingredient_name": "baccatin ii","Alias": "NA","Ingredient_formula": "C31H38O11","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "30641","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
baccatin v
{"Ingredient_id": "HBIN017485","Ingredient_name": "baccatin v","Alias": "NA","Ingredient_formula": "C31H38O11","Ingredient_Smile": "CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C","Ingredient_weight": "586.6 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "2076","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "14476343","DrugBank_id": "NA"}