Exact Mass: 222.09237
Exact Mass Matches: 222.09237
Found 500 metabolites which its exact mass value is equals to given mass value 222.09237,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Diethyl phthalic acid
Diethyl phthalic acid, also known as diethyl phthalate, 1,2-diethyl phthalic acid or 1,2-benzenedicarboxylic acid diethyl ester, is classified as a member of the benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Diethyl phthalic acid is considered to be practically insoluble (in water) and basic. This substance is commonly used to make plastics more flexible. Products in which it is found include toothbrushes, automobile parts, tools, toys, and food packaging. Diethyl phthalic acid can be released fairly easily from these products, as it is not part of the chain of chemicals (polymers) that makes up the plastic. Diethyl phthalic acid is also used in cosmetics, insecticides, and aspirin. Phthalate esters can cause reproductive and developmental toxicity. (L1900, A2883) It is a non-carcinogenic (not listed by IARC) potentially toxic compound. (ChemoSummarizer) CONFIDENCE standard compound; EAWAG_UCHEM_ID 3672 Same as: D03804
Apiole
Apiole is found in dill. Apiole occurs in Sassafras albidum (sassafras) and Anethum graveolens (dill) Apiol is an organic chemical compound, also known as parsley apiol, apiole or parsley camphor. It is found in celery, parsley seeds, and the essential oil of parsley. Heinrich Christoph Link, an apothecary in Leipzig, discovered the substance in 1715 as greenish crystals reduced by steam from oil of parsley. In 1855 Joret and Homolle discovered that apiol was an effective treatment of amenorrea or lack of menstruation. In medicine it has been used, as essential oil or in purified form, for the treatment of menstrual disorders. It is an irritant and in high doses it is toxic and can cause liver and kidney damage. Occurs in Sassafras albidum (sassafras) and Anethum graveolens (dill)
Dillapiol
Dillapiol is found in coriander. Dillapiol is a constituent of Japanese, Indian (Anethum sowa) and European (Anethum graveolens) dill oils and Piper species Also from seeds of Bunium persicum (black caraway) Dillapiole is an organic chemical compound and essential oil commonly extracted from dill weed, though can be found in a variety of other plants Constituent of Japanese, Indian (Anethum sowa) and European (Anethum graveolens) dill oils and Piper subspecies Also from seeds of Bunium persicum (black caraway)
coniferyl acetate
An acetate ester obtained via formal condensation of the allylic hydroxy function of coniferol with acetic acid.
Monobutylphthalate
Monobutyl phtalate is a metabolite of di(n-butyl)phthalate.Women of reproductive age (20-40 years) were found to have significantly higher. Isolated from maize kernels (Zea mays). MBP 1 is found in cereals and cereal products. Monobutyl phthalate, a major metabolite of dibutyl phthalate (DBP), possesses antiandrogenic effects. Monobutyl phthalate is an embryotoxicant[1][2]. Monobutyl phthalate, a major metabolite of dibutyl phthalate (DBP), possesses antiandrogenic effects. Monobutyl phthalate is an embryotoxicant[1][2].
Monoisobutyl phthalic acid
Monoisobutyl phthalic acid is a phthalate metabolite that has been found in human meconium and in semen (PMID: 16970347), saliva (PMID: 15995852), and urine (PMID: 15113553). Phthalate esters are a family of multifunctional compounds widely used as plasticizers, solvents, or additives in many diverse products such as poly(vinyl chloride) (PVC) materials, pharmaceuticals and medical devices, pesticides, lubricants, and personal care products. Humans have been exposed to phthalates through the manufacture, ubiquitous use, and disposal of PVC materials and other phthalate-containing products. (PMID: 16970347). Monoisobutyl phthalic acid is a phthalate metabolite that has been found in human meconium and in semen (PMID: 16970347), saliva (PMID: 15995852), and urine (PMID: 15113553).
Glycylphenylalanine
Glycyl-Phenylalanine is a dipeptide composed of glycine and phenylalanine. 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.
Dihydrodeoxy-8-epiaustdiol
Dihydrodeoxy-8-epiaustdiol is a mycotoxin produced by the food storage mould (Aspergillus ustus
(Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal
(Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal is found in herbs and spices. (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal is isolated from the rhizomes of Acorus calamus (sweet flag). Isolated from the rhizomes of Acorus calamus (sweet flag). (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal is found in herbs and spices and root vegetables.
Isodillapiole
Present in Crithmum maritimum (rock samphire). Isodillapiole is found in dill and green vegetables. Isodillapiole is found in dill. Isodillapiole is present in Crithmum maritimum (rock samphire
5-(3,4-Methylenedioxyphenyl)pentanoic acid
5-(3,4-Methylenedioxyphenyl)pentanoic acid is found in herbs and spices. 5-(3,4-Methylenedioxyphenyl)pentanoic acid is isolated from fruits of Piper longum (long pepper). Isolated from fruits of Piper longum (long pepper). 5-(3,4-Methylenedioxyphenyl)pentanoic acid is found in herbs and spices.
Phenylalanylglycine
Phenylalanylglycine is a dipeptide composed of phenylalanine and glycine. 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.
5'-(3'-Methoxy-4'-hydroxyphenyl)-gamma-valerolactone
5-(3-methoxy-4-hydroxyphenyl)-gamma-valerolactone is a cocoa metabolite from gut microflora. It is found in urine. A polyphenol metabolite detected in biological fluids [PhenolExplorer]
Piperonyl isobutyrate
Piperonyl isobutyrate is a flavouring ingredient, not reported in nature. Flavouring ingredient, not reported in nature
Vanillin isobutyrate
Vanillin isobutyrate is a flavouring ingredient. Flavouring ingredient
2,3-Dihydro-3-hydroxy-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one
2,3-Dihydro-3-hydroxy-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one is found in mushrooms. 2,3-Dihydro-3-hydroxy-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one is isolated from the mushroom Lentinus crinitus (palatability uncertain). Isolated from the mushroom Lentinus crinitus (palatability uncertain). 2,3-Dihydro-3-hydroxy-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one is found in mushrooms.
9-(1,3-Dioxolan-2-yl)purine-2,6-diamine
C8H10N6O2 (222.08652000000004)
coniferyl acetate
Coniferyl acetate is also known as coniferyl acetic acid. Coniferyl acetate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Coniferyl acetate can be found in a number of food items such as endive, enokitake, black huckleberry, and devilfish, which makes coniferyl acetate a potential biomarker for the consumption of these food products.
5B8915UELW
Ethyl ferulate is a natural product found in Tocoyena formosa, Coptis japonica, and other organisms with data available. C26170 - Protective Agent > C275 - Antioxidant Ethyl ferulate, a naturally lipophilic derivative of ferulic acid originally derived from Rhizoma Chuanxiong, induces heme oxygenase-1 (HO-1) and protects rat neurons against oxidative stress[1]. Ethyl ferulate also protects neurons against amyloid β peptide (1-42)-induced oxidative stress and neurotoxicity[2]. Ethyl ferulate, a naturally lipophilic derivative of ferulic acid originally derived from Rhizoma Chuanxiong, induces heme oxygenase-1 (HO-1) and protects rat neurons against oxidative stress[1]. Ethyl ferulate also protects neurons against amyloid β peptide (1-42)-induced oxidative stress and neurotoxicity[2].
Ethyl
Ethyl ferulate is a natural product found in Tocoyena formosa, Coptis japonica, and other organisms with data available. C26170 - Protective Agent > C275 - Antioxidant Ethyl ferulate, a naturally lipophilic derivative of ferulic acid originally derived from Rhizoma Chuanxiong, induces heme oxygenase-1 (HO-1) and protects rat neurons against oxidative stress[1]. Ethyl ferulate also protects neurons against amyloid β peptide (1-42)-induced oxidative stress and neurotoxicity[2]. Ethyl ferulate, a naturally lipophilic derivative of ferulic acid originally derived from Rhizoma Chuanxiong, induces heme oxygenase-1 (HO-1) and protects rat neurons against oxidative stress[1]. Ethyl ferulate also protects neurons against amyloid β peptide (1-42)-induced oxidative stress and neurotoxicity[2].
Ethyl ferulate
Ethyl ferulate, a naturally lipophilic derivative of ferulic acid originally derived from Rhizoma Chuanxiong, induces heme oxygenase-1 (HO-1) and protects rat neurons against oxidative stress[1]. Ethyl ferulate also protects neurons against amyloid β peptide (1-42)-induced oxidative stress and neurotoxicity[2]. Ethyl ferulate, a naturally lipophilic derivative of ferulic acid originally derived from Rhizoma Chuanxiong, induces heme oxygenase-1 (HO-1) and protects rat neurons against oxidative stress[1]. Ethyl ferulate also protects neurons against amyloid β peptide (1-42)-induced oxidative stress and neurotoxicity[2].
3,5-Dimethyl-8-hydroxy-7-methoxy-3,4-dihydroisocoumarin
2-Isopropyl-3-acetoxy-5-methyl-2,5-cyclohexadiene-1,4-dione
2,3-Dihydro-5,7-dihydroxy-2,6,8-trimethyl-4H-1-benzopyran-4-one
3-Ethyl-5,7-dihydroxy-3,6-dimethyl-1(3H)-isobenzofuranone
2-(1-Hydroxy-1-methylethyl)-2,3-dihydrobenzofuran-5-carboxylic acid
(3xi,10R)-3,10-Dihydroxy-11-dodecene-6,8-diynoic acid
2,3-Dihydro-2-(1,2-dihydroxy-1-methylethyl)-5-benzofurancarbaldehyde
3,4-Dihydro-8-hydroxy-6-methoxy-3,5-dimethyl-1H-2-benzopyran-1-one
3-(2-hydroxypropyl)-8-hydroxyl-3,4-dihydroisocoumarin
4,7-Dimethoxy-5-(prop-1-en-1-yl)-2H-1,3-benzodioxole
3,4-Dihydro-8-hydroxy-7-(hydroxymethyl)-3,4-dimethyl-1H-2-benzopyran-1-one
rel-(3R,4S)-6,8-dihydroxy-3,4-dihydro-3,4,7-trimethylisocoumarin
3,4-Dihydro-6-hydroxy-8-methoxy-3,5-dimethyl-1H-2-benzopyran-1-one
(4E)-4-<(4-hydroxy-3-methyl-2-butenyl)oxy>benzoic acid|(4E)-4-[(4-hydroxy-3-methyl-2-butenyl)oxy]benzoic acid
4,5-dimethoxy-2,3-methylenedioxy-1-propenylbenzene
(E)-4-methoxy-3-methyl-6-(4-oxopent-2-en-2-yl)-2H-pyran-2-one|phomapyrone D
5,7-dihydroxy-2,2,6-trimethylchroman-4-one|pallidol
4-Methoxy-6-(1-methoxy-2-propenyl)-1,3-benzodioxole
5-hydroxy-3-[(3R)-hydroxybutyl]-isobenzofuran-1(3H)-one
(R)-3-hydroxy-1-[(R)-4-hydroxy-1,3-dihydroxyisobenzofuran-1-yl]butan-2-one
cis-2-methoxy-4,5-methylenedioxycinnamyl alcohol methyl ether|melicodin B
aconicaramide|N-(L-prolyl)-5-hydroxymethyl-1H-pyrrole-2-carbaldehyde
1-Alcohol-3-(3,4-Dihydroxy-3-methyl-1-butynyl)-4-hydroxybenzoic acid|4-hydroxy-3-(3,4-dihydroxy-3-methylbut-1-ynyl)benzyl alcohol
3,4-dihydro-4,8-dihydroxy-6-methoxy-7-methyl-1(2H)-naphthalenone
6-methoxy-2-(1,2-dihydroxy-2-propyl)benzofuran|6-methoxy-2-<1,2-dihydroxy-2-propyl>benzofuran
3,4-Dihydro-8-hydroxy-5-(2-hydroxyethyl)-3-methyl-1H-2-benzopyran-1-one
2,3-Dihydro-5,7-dimethoxy-2-methyl-4H-1-benzopyran-4-one
Monoisobutyl phthalate
A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isobutanol. CONFIDENCE standard compound; INTERNAL_ID 8233
DIETHYL PHTHALATE
Same as: D03804 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4163; ORIGINAL_PRECURSOR_SCAN_NO 4159 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4172; ORIGINAL_PRECURSOR_SCAN_NO 4171 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4139; ORIGINAL_PRECURSOR_SCAN_NO 4136 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4166; ORIGINAL_PRECURSOR_SCAN_NO 4161 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3826; ORIGINAL_PRECURSOR_SCAN_NO 3822 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4186; ORIGINAL_PRECURSOR_SCAN_NO 4185 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8711; ORIGINAL_PRECURSOR_SCAN_NO 8708 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8697; ORIGINAL_PRECURSOR_SCAN_NO 8692 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8731; ORIGINAL_PRECURSOR_SCAN_NO 8728 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8759; ORIGINAL_PRECURSOR_SCAN_NO 8755 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8651; ORIGINAL_PRECURSOR_SCAN_NO 8648 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8671; ORIGINAL_PRECURSOR_SCAN_NO 8667 CONFIDENCE standard compound; INTERNAL_ID 8353
C12H14O4_(7R,8R)-7,8-Dihydroxy-3,5,7-trimethyl-7,8-dihydro-6H-isochromen-6-one
(7R,8R)-7,8-dihydroxy-3,5,7-trimethyl-8H-isochromen-6-one
2-Hydroxy-3-phenoxypropyl acrylate
CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4163; ORIGINAL_PRECURSOR_SCAN_NO 4159 CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4172; ORIGINAL_PRECURSOR_SCAN_NO 4171 CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4139; ORIGINAL_PRECURSOR_SCAN_NO 4136 CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4166; ORIGINAL_PRECURSOR_SCAN_NO 4161 CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4200; ORIGINAL_PRECURSOR_SCAN_NO 4198 CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4186; ORIGINAL_PRECURSOR_SCAN_NO 4185 CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8711; ORIGINAL_PRECURSOR_SCAN_NO 8708 CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8697; ORIGINAL_PRECURSOR_SCAN_NO 8692 CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8731; ORIGINAL_PRECURSOR_SCAN_NO 8728 CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8759; ORIGINAL_PRECURSOR_SCAN_NO 8755 CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8795; ORIGINAL_PRECURSOR_SCAN_NO 8790 CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8761; ORIGINAL_PRECURSOR_SCAN_NO 8756
tert-butyl hydrogen phthalate
CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4163; ORIGINAL_PRECURSOR_SCAN_NO 4159 CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4172; ORIGINAL_PRECURSOR_SCAN_NO 4171 CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4139; ORIGINAL_PRECURSOR_SCAN_NO 4136 CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4166; ORIGINAL_PRECURSOR_SCAN_NO 4161 CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3826; ORIGINAL_PRECURSOR_SCAN_NO 3822 CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4186; ORIGINAL_PRECURSOR_SCAN_NO 4185 CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8711; ORIGINAL_PRECURSOR_SCAN_NO 8708 CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8697; ORIGINAL_PRECURSOR_SCAN_NO 8692 CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8731; ORIGINAL_PRECURSOR_SCAN_NO 8728 CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8759; ORIGINAL_PRECURSOR_SCAN_NO 8755 CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8795; ORIGINAL_PRECURSOR_SCAN_NO 8790 CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8761; ORIGINAL_PRECURSOR_SCAN_NO 8756
Vanillin isobutyrate
CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4163; ORIGINAL_PRECURSOR_SCAN_NO 4159 CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4172; ORIGINAL_PRECURSOR_SCAN_NO 4171 CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4139; ORIGINAL_PRECURSOR_SCAN_NO 4136 CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4166; ORIGINAL_PRECURSOR_SCAN_NO 4161 CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4200; ORIGINAL_PRECURSOR_SCAN_NO 4198 CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4186; ORIGINAL_PRECURSOR_SCAN_NO 4185 CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8711; ORIGINAL_PRECURSOR_SCAN_NO 8708 CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8697; ORIGINAL_PRECURSOR_SCAN_NO 8692 CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8731; ORIGINAL_PRECURSOR_SCAN_NO 8728 CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8759; ORIGINAL_PRECURSOR_SCAN_NO 8755 CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8795; ORIGINAL_PRECURSOR_SCAN_NO 8790 CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8761; ORIGINAL_PRECURSOR_SCAN_NO 8756
MONOBUTYL PHTHALATE
CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4163; ORIGINAL_PRECURSOR_SCAN_NO 4159 CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4172; ORIGINAL_PRECURSOR_SCAN_NO 4171 CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4139; ORIGINAL_PRECURSOR_SCAN_NO 4136 CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4166; ORIGINAL_PRECURSOR_SCAN_NO 4161 CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4200; ORIGINAL_PRECURSOR_SCAN_NO 4198 CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4186; ORIGINAL_PRECURSOR_SCAN_NO 4185 CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8711; ORIGINAL_PRECURSOR_SCAN_NO 8708 CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8697; ORIGINAL_PRECURSOR_SCAN_NO 8692 CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8731; ORIGINAL_PRECURSOR_SCAN_NO 8728 CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8759; ORIGINAL_PRECURSOR_SCAN_NO 8755 CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8795; ORIGINAL_PRECURSOR_SCAN_NO 8790 CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8761; ORIGINAL_PRECURSOR_SCAN_NO 8756 Monobutyl phthalate, a major metabolite of dibutyl phthalate (DBP), possesses antiandrogenic effects. Monobutyl phthalate is an embryotoxicant[1][2]. Monobutyl phthalate, a major metabolite of dibutyl phthalate (DBP), possesses antiandrogenic effects. Monobutyl phthalate is an embryotoxicant[1][2].
Gly-phe
A dipeptide formed from glycine and L-phenylalanine residues.
Phe-gly
A dipeptide formed from L-phenylalanine and glycine residues.
3-Hydroxy-6-methoxy-2,2-dimethyl-4-chromanone
Thiourea, N-(aminoiminomethyl)-N-methyl-N-(2-methylphenyl)- (9CI)
Ethyl 1-methyl-7-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
3-Methyl-Butanoic Acid (3,6-Dioxo-1,4-Cyclohexadien-1-Yl)Methyl Este
7-HYDROXY-2,3,4,5-TETRAHYDRO-1H-BENZO[E][1,4]DIAZEPINE-2-CARBOXYLICACIDMETHYLESTER
2-Propanamine,2-methyl-N-[(4-nitrophenyl)methylene]-, N-oxide
2-butoxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid
Detomidine hydrochloride
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics Detomidine hydrochloride, an imidazole derivative, is a potent α2-adrenergic agonist. Detomidine hydrochloride produces dose-dependent analgesic effects[1][2].
2-HYDROXY-4-((TETRAHYDRO-2H-PYRAN-2-YL)OXY)BENZALDEHYDE
Ethyl 2-(6-hydroxy-2,3-dihydrobenzofuran-3-yl)acetate
4-(3-methoxy-phenyl)-3-oxo-butyric acid methyl ester
2,2,5,5-tetramethyl-3-imidazoline-1-oxyl-carboxylic acid, sodium salt, free radical
1-Allyl-3-vinyl-1H-imidazol-3-ium tetrafluoroborate
ethyl (E)-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoate
1-[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]ethanone
1-(3,4-DIMETHOXY-PHENYL)-CYCLOPROPANECARBOXYLIC ACID
2-AMINO-2-METHYL-(3-(3,4-METHYLENEDIOXYPHENYL))PROPANAMIDE
2-methyl-2-propylpropane-1,3-diyl dinitrate
C - Cardiovascular system > C01 - Cardiac therapy > C01D - Vasodilators used in cardiac diseases > C01DA - Organic nitrates
(2,2-DIMETHYL-2,3-DIHYDRO-BENZOFURAN-7-YLOXY)-ACETIC ACID
2-AMINO-1-(4-CARBAMOYL-PIPERAZINE-1-YL)-ETHANONE HCL
METHYL 4-HYDROXY-2,2-DIMETHYL-2,3-DIHYDROBENZOFURAN-6-CARBOXYLATE
1H-Pyrrolo[2,3-b]pyridine, 4-chloro-2-(1,1-dimethylethyl)-5-Methyl-
2-[3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl(methyl)amino]acetic acid
2-(4-CHLOROBENZYL)-2,5-DIAZA-BICYCLO[2.2.1]HEPTANE
2-(4-MORPHOLINYL)-PYRIDINE-4-CARBOXYLIC ACID METHYL ESTER
4-(2,3-Dihydro-1,4-benzodioxin-6-yl)butanoic acid
2-(2,2-dimethylpropanoylamino)pyridine-3-carboxylic acid
10-chloro-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
1,3-dioxolane-4-acetic acid, 2-phenyl-, methyl ester, (s)
N-[2-[(2-HYDROXYETHYL)AMINO]-2-OXOETHYL]BENZENECARBOXAMIDE
2h-1-benzopyran-2-carboxylic acid, 3,4-dihydro-7-hydroxy-, ethyl ester
(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl) acetate
3-Methylbenzylsuccinic acid
A dicarboxylic acid consisting of succinic acid carrying a 3-methylbenzyl group at position 2.
Oxiranecarboxylic acid, 3-(4-methoxyphenyl)-, ethyl ester
4H-Pyrido[1,2-a]pyrimidine-3-carboxylic acid, 1,6,7,8-tetrahydro-1,6-dimethyl-4-oxo-
Ethyl 4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
3-Carboxymethyl-6-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one
AI3-23714
C26170 - Protective Agent > C275 - Antioxidant Ethyl ferulate, a naturally lipophilic derivative of ferulic acid originally derived from Rhizoma Chuanxiong, induces heme oxygenase-1 (HO-1) and protects rat neurons against oxidative stress[1]. Ethyl ferulate also protects neurons against amyloid β peptide (1-42)-induced oxidative stress and neurotoxicity[2]. Ethyl ferulate, a naturally lipophilic derivative of ferulic acid originally derived from Rhizoma Chuanxiong, induces heme oxygenase-1 (HO-1) and protects rat neurons against oxidative stress[1]. Ethyl ferulate also protects neurons against amyloid β peptide (1-42)-induced oxidative stress and neurotoxicity[2].
34-74-2
Monobutyl phthalate, a major metabolite of dibutyl phthalate (DBP), possesses antiandrogenic effects. Monobutyl phthalate is an embryotoxicant[1][2]. Monobutyl phthalate, a major metabolite of dibutyl phthalate (DBP), possesses antiandrogenic effects. Monobutyl phthalate is an embryotoxicant[1][2].
valerylsalicylic acid
D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates
(2E,4E,8E,10E)-dodecatetraenedioic acid
A dodecatetraenedioic acid with double bonds at positions 2, 4, 8, and 10 (all E isomer).
2,3,4-Trihydroxy-5-(2-methylpropylsulfanyl)pentanal
6,12-Diimino-3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,10-dione
C8H10N6O2 (222.08652000000004)
(R)-3-Hydroxy-1-[(S)-4-hydroxy-1,3-dihydroisobenzofuran-1-yl]butan-2-one
A natural product found in Pestalotiopsis virgatula.
(R)-3-Hydroxy-1-[(R)-4-hydroxy-1,3-dihydroisobenzofuran-1-yl]butan-2-one
A natural product found in Pestalotiopsis virgatula.
2-Amino-4-(2-aminophenyl)-2-methyl-4-oxobutanoic acid
4-(5,6-diamino-2-oxo-4,5-dihydro-3H-pyrimidin-4-yl)-1H-pyrimidin-2-one
C8H10N6O2 (222.08652000000004)
6-(4,5-diamino-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl)-1,3-diazabicyclo[2.2.0]hex-4-en-2-one
C8H10N6O2 (222.08652000000004)
4,5-Diamino-1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d]dipyrimidine-2,7-dione
C8H10N6O2 (222.08652000000004)
N(5)-phenyl-L-glutamine
An L-glutamine derivative obtained by the formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of aniline.
2,3-Dihydro-3-hydroxy-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one
4-(5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl)-1,2-dihydropyrimidin-2-one
C8H10N6O2 (222.08652000000004)
A member of the class of pyrimidones that is 1,2-dihydropyrimidin-2-one in which the hydrogen at position 4 is replaced by a 5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl group.
4,5-diamino-1,2,4a,4b,7,8,8a,8b-octahydro-1,3,6,8-tetraazabiphenylene-2,7-dione
C8H10N6O2 (222.08652000000004)
A member of the class of cyclobutadipyrimidines that is 1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d]dipyrimidine-2,7-dione carrying two additional amino substituents at positions 4 and 5.
N(5)-phenyl-L-glutamine zwitterion
An amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of N(5)-phenyl-L-glutamine; major species at pH 7.3.
6-(5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl)-1,3-diazabicyclo[2.2.0]hex-4-en-2-one
C8H10N6O2 (222.08652000000004)
A member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl group.
(3s)-6-hydroxy-8-methoxy-3-methyl-3,4-dihydro-1h-2-benzopyran-7-carbaldehyde
4-{[(3s,5r)-2-oxo-5-(prop-1-en-2-yl)oxolan-3-yl]methyl}-5h-furan-2-one
(3s)-8-hydroxy-7-methoxy-3,5-dimethyl-3,4-dihydro-2-benzopyran-1-one
(2s,3s)-2-ethyl-2,3,8-trihydroxy-3,4-dihydronaphthalen-1-one
(3r)-7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydro-2-benzopyran-1-one
(2s)-2-(hydroxymethyl)-5-methoxy-2-methylchromen-6-ol
3-ethyl-5,7-dihydroxy-3,6-dimethyl-2-benzofuran-1-one
(3r)-5,8-dihydroxy-3-propyl-3,4-dihydro-2-benzopyran-1-one
4,8-dihydroxy-6-methoxy-7-methyl-3,4-dihydro-2h-naphthalen-1-one
1-(3-methylbut-2-en-1-yl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-ene-3-carboxylic acid
8-hydroxy-7-methoxy-3,5-dimethyl-3,4-dihydro-2-benzopyran-1-one
methyl (2e)-4-(4-hydroxy-3-methoxyphenyl)but-2-enoate
3,4,5,6-tetrahydroxy-2-(c-hydroxycarbonimidoylamino)hexanal
6,8-dihydroxy-3,4,7-trimethyl-3,4-dihydro-2-benzopyran-1-one
4,5-dimethoxy-6-(prop-1-en-1-yl)-2h-1,3-benzodioxole
5,7-dimethoxy-2-methyl-2,3-dihydro-1-benzopyran-4-one
(3r,4s)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-2-benzopyran-1-one
4,5-dimethoxy-7-(prop-1-en-1-yl)-2h-1,3-benzodioxole
(2s)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
4,7-Dihydroxy-3-butylphthalide
{"Ingredient_id": "HBIN010093","Ingredient_name": "4,7-Dihydroxy-3-butylphthalide","Alias": "3-butyl-4,7-dihydroxy-3H-2-benzofuran-1-one; AC1NSUMB; 4,7-dihydroxy-3-butylphthalide","Ingredient_formula": "C12H14O4","Ingredient_Smile": "CCCCC1C2=C(C=CC(=C2C(=O)O1)O)O","Ingredient_weight": "222.26","OB_score": "106.0864703","CAS_id": "NA","SymMap_id": "SMIT01029","TCMID_id": "5781","TCMSP_id": "MOL002178","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
5,6,7-Trimethoxy-1-indanone
{"Ingredient_id": "HBIN011117","Ingredient_name": "5,6,7-Trimethoxy-1-indanone","Alias": "NA","Ingredient_formula": "C12H14O4","Ingredient_Smile": "COC1=C(C(=C2C(=C1)CCC2=O)OC)OC","Ingredient_weight": "222.24 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "40860","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "610210","DrugBank_id": "NA"}