mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-heptadecanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-heptadecanoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CCCC(C)(CC(=O)N[C@@H](CCC(=O)N)C(=O)[O-])O</smiles> is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutamine.
The molecule <smiles>C[C@H]1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=C(C=C4)OC)CO)N5CCOC[C@@H]5C</smiles> is a pyridopyrimidine that is pyrido[2,3-d]pyrimidine which is substituted at positions 2 and 4 by (3S)-3-methylmorpholin-4-yl groups and at position 5 by a 3-(hydroxymethyl)-4-methoxyphenyl group. It is an mTOR complex 1/2 (mTORC1/2) dual inhibitor [mTOR = mammalian target of rapamycin]. It has a role as a mTOR inhibitor, an apoptosis inducer and an antineoplastic agent. It is a member of benzyl alcohols, a tertiary amino compound, a pyridopyrimidine and a member of morpholines.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@H](C)CC[C@@H](C(C)C)CC)[H])[H])C)[H])C</smiles> is A member of the class of phytosterols that is poriferast-5-ene carrying a beta-hydroxy substituent at position 3. It has the role of marine metabolite. It has the role of plant metabolite. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid .  It is also related to or classified as 3beta-sterol . It is also related to or classified as phytosterols.
The molecule <smiles>CC1=CC(=CC=C1)C2C[NH+](CCC3=C(C(=C(C=C23)O)O)Cl)C</smiles> is an organic cation obtained by protonation of the tertiary amino function of N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol.
The molecule <smiles>C1=CC=C(C=C1)C2=NC=NC=C2</smiles> is a biaryl that is pyrimidine substituted at position 4 by a phenyl group. It is a member of pyrimidines and a biaryl.
The molecule <smiles>O[C@H]1[C@@H](C[C@@](O)(C[C@@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is muco-Quinic acid in which the hydroxy functions at C-3 and C-5 have been esterified with trans-caffeic acid. It is also related to or classified as cyclitol carboxylic acid.
The molecule <smiles>CCOCCN1C(=NC2=CC=CC=C12)N3CCN(CCC3)C.C(=C\\C(=O)O)\\C(=O)O.C(=C\\C(=O)O)\\C(=O)O</smiles> is the fumaric acid salt of emedastine containing two molecules of fumaric acid for each molecule of emedastine. A relatively selective histamine H1 antagonist, it is used for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis. It has a role as a H1-receptor antagonist, an anti-allergic agent and an antipruritic drug. It contains an emedastine.
The molecule <smiles>COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a member of the class of coumarins that is scopoletin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a monosaccharide derivative, a member of coumarins and a beta-D-glucoside. It derives from a scopoletin.
The molecule <smiles>[C@@H]12[C@H](O[C@@]3(O[C@H](C)CC([C@@]3(O1)O)=O)[H])[C@H]([C@H]([NH2+]C)[C@@H]([C@@H]2NC)O)O</smiles> is A secondary ammonium ion derived from spectinomycin by protonation of the secondary amino group located between the two alcoholic hydroxy groups. It is a conjugate acid of spectinomycin. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)C</smiles> is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and palmitoyl (hexadecanoyl) respectively. It derives from a hexadecanoic acid and a N-acetylsphingosine.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@@](C(=O)O)(O)CC(=O)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an (S)-3-hydroxyacyl-CoA having (3S)-citryl as the S-acyl group. Its functional parent is coenzyme A. Its functional parent is citric acid. It is a conjugate acid of (3S)-citryl-CoA(6-). It is also related to or classified as (S)-3-hydroxyacyl-CoA .
The molecule <smiles>COCCNC(=O)CN(CCN(CCN(CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]</smiles> is a gadolinium coordination entity that consists of Gd(3+) coordinated to 3,6,9-triazaundecadiamide in which each of the amide nitrogens is substituted by a 2-methoxyethyl group and in which the nitrogens at positions 3, 6, and 9 are each substituted by carboxylatomethyl group. The gadolinium is coordinated to the three tertiary amino groups as well as to the carboxylate groups. A white odourless powder that is freely soluble in water, gadoversetamide has paramagnetic properties and is used as a contrast agent in magnetic resonance imaging. It distributes mainly in extracellular fluid, but does not cross the blood-brain barrier. It is used particularly in imaging the brain, spine and liver. It has a role as a MRI contrast agent.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is an N-acylsphingosine in which the ceramide N-acyl group is specified as octacosanoyl. It is a N-acylsphingosine and a N-(ultra-long-chain-acyl)-sphingoid base. It derives from an octacosanoic acid.
The molecule <smiles>Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc23)cc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O</smiles> is benzylpenicillin clemizole. It has the role of H1-receptor antagonist. It is also related to or classified as clemizole(1+) salt.
The molecule <smiles>CC(=C)C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a methyl group. It derives from an acrylic acid. It is a conjugate acid of a methacrylate.
The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O</smiles> is a tetracyclic triterpenoid that is 24-methylidenelanosta-7,9(11)-diene substituted by hydroxy groups at positions 3 and 15 (3beta,15alpha stereoisomer). Isolated from Polyalthia suberosa, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a diol and a tetracyclic triterpenoid. It derives from a hydride of a lanostane.
The molecule <smiles>CCCCCCCCC(C)CC(=O)O</smiles> is a methyl-branched fatty acid that is undecanoic acid bearing a methyl substituent at position 3. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a medium-chain fatty acid. It derives from an undecanoic acid. It is a conjugate acid of a 3-methylundecanoate.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)/C)C</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a heptaprenyl group. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-all-trans-heptaprenylbenzoate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)[C@H](CO)O)O[C@@H]6[C@@H](CC(O[C@@H]6[C@@H](CO)O)(C(=O)O)O)O)O)[C@H](CO)O)O)OP(=O)(O)OCCN)CO)O)O</smiles> is a branched oligosaccharide phosphate comprising a D-galactose residue, a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the lgtA mutant of the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino hexasaccharide.
The molecule <smiles>CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2</smiles> is an alanine derivative that is the N-phenylacetyl derivative of methyl N-(2,6-dimethylphenyl)alaninate It is an alanine derivative, an aromatic amide, a carboxamide and a methyl ester.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It has a role as a human metabolite. It is a conjugate acid of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc(1-).
The molecule <smiles>CCCCCCCCCC[C@H](C(O)=O)[C@@](O)(CCC(O)=O)C(O)=O</smiles> is (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid. Its functional parent is pentadecanoic acid. It is a conjugate acid of (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate. It is also related to or classified as tricarboxylic acid.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O</smiles> is a pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphate having thymine as the nucleobase. It is a thymidine phosphate and a pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphate. It is a conjugate acid of a ddTTP(4-).
The molecule <smiles>CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl</smiles> is a symmetrical oxalamide-based bis-quaternary ammonium ion having ethyl and 2-chlorobenzyl groups attached to the nitrogens. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor.
The molecule <smiles>CCCCCCCCCCCCC[C@H]([C@H](C)[C@@H]1[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)COC(=O)C)[C@@H](C)O)C(C)C)C)O</smiles> is a 13-membered cyclodepsipeptide isolated from the culture broth of Penicillium sp. It exhibits significant immunosuppressive effect on T-cell activiation. It has a role as an immunosuppressive agent and a Penicillium metabolite. It is a cyclodepsipeptide and a macrocycle.
The molecule <smiles>C=CCOP(=O)(O)OP(=O)(O)O</smiles> is an organic diphosphate formed by condensation of diphosphoric acid with allyl alcohol. It derives from an allyl alcohol.
The molecule <smiles>[NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1</smiles> is the conjugate acid of benzyl cetraxate; major species at pH 7.3. It is a conjugate acid of benzyl cetraxate. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[NH+](CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)C[C@H]3CC4=CC(=C(C=C34)OC)OC</smiles> is an organic cation obtained by protonation of the tertiary amino group of ivabradine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ivabradine.
The molecule <smiles>C[C@H](N)C[C@H](N)CC(O)=O</smiles> is A chiral diamino acid consisting of hexanoic acid having amino substituents at the 3- and 5-positions and (S,S)-configuration. Its functional parent is hexanoic acid. It is a conjugate acid of (3S,5S)-3,5-diaminohexanoate. It is also related to or classified as beta-amino acid, diamino acid.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@H]1O</smiles> is A cardenolide glycoside consisting of digitoxigenin having a beta-D-glucopyrananosyl-(1->4)-alpha-L-acofriopyranosyl moiety attached at the 3-position. Its functional parent is digitoxigenin. It is also related to or classified as cardenolide glycoside.
The molecule <smiles>C/C(=C/CC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=CC(=C(C=C4O)O)O)/CO</smiles> is an extended flavonoid that is flavone substituted by hydroxy groups at positions 5, 2', 4' and 5', a 3-(hydroxymethyl)but-2-en-1-yl group at position 3 and a 6,6-dimethyl-3,6-dihydro-2H-pyran group across positions 7 and 8. It has been isolated from Artocarpus odoratissimus. It has a role as a plant metabolite. It is a tetrahydroxyflavone and an extended flavonoid.
The molecule <smiles>C1=CC(=CC=C1CCCC[C@@H](CCC2=CC(=C(C=C2)O)O)O)O</smiles> is a diarylheptanoid that is heptan-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)[O-])C=O)CO[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)O)O)O</smiles> is a 3-oxo monocarboxylic acid anion that is the conjugate base of 4'-O-demethylsordarin, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4'-O-demethylsordarin.
The molecule <smiles>[C@H]1([C@]2(C[C@H](C(O2)=O)CC[C@@H](C(=CC1)C)O)[H])C(C)=C</smiles> is A sesquiterpene lactone with formula C15H22O3 that is isolated from Viola yedoensis and Aristolochia versicolor. It has the role of plant metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as sesquiterpene lactone, oxabicycloalkane, germacrane sesquiterpenoid, olefinic compound.
The molecule <smiles>CC(C1OCCO1)C2=CC=CC=C2</smiles> is a dioxolane that is 1,3-dioxolane substituted by a 1-phenylethyl group at position 2. It has a role as a metabolite. It is a dioxolane, a cyclic acetal and a member of benzenes. It derives from a hydride of a 1,3-dioxolane.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]3[C@]4(NC(N[C@]4(CS3)[H])=O)[H])=O)=O)NC(C)=O)O</smiles> is A disaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is also related to or classified as biotins, disaccharide derivative.
The molecule <smiles>C=1(C=NC(=CC1)C(F)(F)F)[C@@H]([S@@](C)(=NC#N)=O)C</smiles> is A [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has S configuration at both the sulfur atom and at the carbon attached to position 3 of the pyridine ring. It is also related to or classified as [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide .
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)[NH3+])O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the five free amino groups of 6'''-hydroxyneomycin C; major species at pH7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 6'''-hydroxyneomycin C.
The molecule <smiles>COC(=O)C(CC1=CC2=C(C=C1)N=C(C=C2)C3=C(C=CC=C3Cl)Cl)NCC4=C(C=CC=C4Cl)Cl</smiles> is an alanine derivative that is methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate in which one of the hydrogens attached to the primary amino group is replaced by a 2,6-dichlorobenzyl group. It is a member of quinolines, an alpha-amino acid ester, a dichlorobenzene, a non-proteinogenic amino acid derivative and a secondary amino compound. It derives from a methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O</smiles> is a purine ribonucleoside 5'-monophosphate having xanthine as the nucleobase. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine ribonucleoside 5'-monophosphate and a xanthosine 5'-phosphate. It is a conjugate acid of a 5'-xanthylate(2-).
The molecule <smiles>C1=CC(=CC=C1CCNC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of gamma-glutamyltyramine It is a tautomer of a gamma-glutamyltyramine.
The molecule <smiles>OC(C1C2(C(C3C(C4(C(=CC3)CC(OC5OC(C(O)C(O)C5O)CO)CC4OC(=O)C)C)CC2)CC1)C)(C6OC(=O)C(=C(C6)C)C)C</smiles> is Physalolactone B 3-glucoside. It is also related to or classified as glycoside . It is also related to or classified as withanolide.
The molecule <smiles>CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\3=C\C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C</smiles> is the (3Z)-isomer of (2R)-phycocyanobilin. It is a conjugate acid of (2R,3Z)-phycocyanobilin(2-). It is also related to or classified as (2R)-phycocyanobilin .
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C)[C@@H]6OC([C@@H](O)[C@H](O)C6OC(=O)C)CO</smiles> is Acacetin 7-Rhamnosyl-(1->6)[2''-acetylglucosyl-(1->2)glucoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1N=NC2=C(C=C(C=C2)O)O)[N+](=O)[O-]</smiles> is an azobenzene in which the phenyl rings are 4-nitro- and 2,4-dihydroxy-substituted respectively. It is a member of resorcinols, a C-nitro compound and a member of azobenzenes.
The molecule <smiles>Cc1c(CC(=O)NN)c(=O)oc2c(F)c(O)c(F)cc12</smiles> is marina blue dye. It has the role of fluorochrome. Its functional parent is 6,8-difluoro-7-hydroxy-4-methylcoumarin. It is also related to or classified as carbohydrazide .
The molecule <smiles>CC/C=C\\C[C@H]1[C@H](CCC1=O)CC(=O)[O-]</smiles> is a jasmonate anion resulting from the removal of a proton from the carboxy group of (+)-7-isojasmonic acid. The major species at pH 7.3. It is a conjugate base of a (+)-7-isojasmonic acid.
The molecule <smiles>CCCN1C=CC=C1C(=O)CO</smiles> is a pyrrole carrying propyl and hydroxyacetyl groups at the 1- and 2-positions respectively. It is a member of pyrroles and a primary alpha-hydroxy ketone.
The molecule <smiles>C1(C=2C=C(C(O)=CC2)O)OC=3C(=C(C=C(C3)O)O)CC1O</smiles> is members of the class of hydroxyflavan that have a flavan-3-ol skeleton and its substituted derivatives. It is also related to or classified as hydroxyflavan.
The molecule <smiles>C1=C(C(=O)C(=CC1=O)Cl)Cl</smiles> is a member of the class of 1,4-benzoquinones that is p-benzoquinone in which the hydrogens at positions 2 and 6 have been replaced by chlorines. A highly toxic and carcinogenic disinfection by-product found in drinking water. It has a role as a carcinogenic agent and a poison. It is a member of 1,4-benzoquinones and an organochlorine compound.
The molecule <smiles>C(=O)([C@@H](N)CCS(C)(=O)=O)O</smiles> is an L-methionine derivative in which the sulfur has been oxidised to the corresponding sulfone. It has the role of animal metabolite. It is also related to or classified as methionine sulfone . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-methionine derivative.
The molecule <smiles>C1=CC(=CC(Br)=C1O)CC[NH3+]</smiles> is this compound belongs to the class of organic compounds known as o-bromophenols. Brominated marine phenethylamine derivative. It is also related to or classified as organic molecular entity.
The molecule <smiles>CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO</smiles> is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a glycoloyl(methyl)amino group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is a benzenedicarboxamide and an organoiodine compound.
The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)OC</smiles> is a trimethoxyflavone that is the 7,3',4'-trimethyl ether derivative of quercetin. It has been isolated from Euodia confusa. It has a role as a metabolite and a plant metabolite. It is a dihydroxyflavone, a member of flavonols, a trimethoxyflavone and a member of 3'-methoxyflavones. It derives from a quercetin.
The molecule <smiles>Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O</smiles> is A tetrahydroxyanthraquinone having the four hydroxy groups at the 1-, 2-, 5- and 8-positions. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is also related to or classified as tetrahydroxyanthraquinone.
The molecule <smiles>Cc1c(CCC(O)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O</smiles> is protoporphyrinate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as protoporphyrins.
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)/C)/C</smiles> is a retinoid that is retinoic acid in which the carboxy proton has been replaced by a beta-D-glucuronyl residue. It has a role as a human metabolite. It is a member of glucuronic acids and a retinoid. It derives from an all-trans-retinoic acid. It is a conjugate acid of a 1-O-(all-trans-retinoyl)-beta-D-glucuronate.
The molecule <smiles>Oc1cc(O)c2C(=O)c3c(O)c(O)cc(O)c3C(=O)c2c1O</smiles> is A hexahydroxyanthraquinone that is anthracene-9,10-dione in which the six hydroxy substituents are located at positions 1, 2, 4, 5, 6 and 8. Used as as a hematoxylin substitute in H&E staining. It has the role of histological dye. It is also related to or classified as hexahydroxyanthraquinone.
The molecule <smiles>C1[C@@]2(N3C\C(\[C@]1([C@H]([C@@]45C[C@@]3(O[C@@]24N(C6=C5C=CC=C6)C)[H])C(OC)=O)[H])=C\C)[H]</smiles> is ervincine. Its functional parent is picrinine. It is also related to or classified as furans, alkaloid ester.
The molecule <smiles>C=1C=CC(=CC1)C(=O)OCCC</smiles> is A benzoate ester obtained by condensation of benzoic acid and propanol. It has a balsamic odor reminescent of nuts with a sweet, fruity, nut-like taste. It has the role of flavouring agent. It has the role of antimicrobial food preservative. It has the role of plant metabolite. It is also related to or classified as benzoate ester.
The molecule <smiles>CCCCCCCC(C(=O)O)C(=O)O</smiles> is a dicarboxylic acid that is malonic acid substituted with a heptyl group at position C-2. It has a role as a metabolite. It derives from a malonic acid.
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C(CC=CC2=O)C3=CN=CC=C3</smiles> is LSM-36615. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1</smiles> is the ethyl ester of clofibric acid. It has the role of geroprotector. It has the role of antilipemic drug. It has the role of anticholesteremic drug. It has the role of PPARalpha agonist. Its functional parent is clofibric acid. It is also related to or classified as ethyl ester . It is also related to or classified as aromatic ether, monochlorobenzenes.
The molecule <smiles>C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl</smiles> is 2,1,3-Benzothiadiazole substituted at C-4 by a Delta(1)-imidazolin-2-ylamino group and at C-4 by a chloro group. It is an agonist at alpha2-adrenergic receptor sites. It has a role as an alpha-adrenergic agonist and a muscle relaxant. It is a benzothiadiazole and a member of imidazoles.