jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
The molecule is a flavan-3,3',4',5,5',7-hexol having (2R,3R)-configuration. It has a role as an antioxidant, a plant metabolite and a food component. It is a flavan-3,3',4',5,5',7-hexol and a catechin. It is an enantiomer of a (+)-epigallocatechin.
SMILES: C1CC(C2=CC=CC=C2C1)C3=[NH+]CCN3
The molecule is an imidazolium ion resulting from the protonation of the dihydro imidazole ring of tetryzoline. It is a conjugate acid of a tetryzoline.
SMILES: C1=CC=C(C=C1)CC=[N+](O)[O-]
The molecule is an aci-nitro compound resulting from the formal tautomerisation of the nitro group of (2-nitroethyl)benzene. It is an aci-nitro compound and a member of benzenes.
SMILES: CCCCCCCCCCCCCC/C=C\\CC[C@H]([C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O
The molecule is a member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 13,14-dihydroxydotriacont-17-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety has been assigned as threo. It has not yet been established whether it is the (R,R)-diol (as shown here) or the (S,S)-diol. It has a role as a mouse metabolite and a rat metabolite.
SMILES: C1CNCCC1NS(=O)(=O)C2=C(C=CC(=C2)S(=O)(=O)C3=CC=CC=C3)C(F)(F)F
The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonic acid with the primary amino group of piperidin-4-amine. An inhibitor of secreted Frizzled-Related Protein-1 (sFRP-1). It has a role as a secreted frizzled-related protein 1 inhibitor. It is a sulfone, a sulfonamide, a member of (trifluoromethyl)benzenes, a member of piperidines and a secondary amino compound.
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)O)O)O)[NH3+]
The molecule is an organic cation obtained by protonation of the three amino groups of 2'-deamino-2'-hydroxyneamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 2'-deamino-2'-hydroxyneamine.
SMILES: C1=CC(=C(C(=C1)O)CC(=O)[O-])O
The molecule is a dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group. It derives from an acetate. It is a conjugate base of a (2,6-dihydroxyphenyl)acetic acid.
SMILES: C(CCCCCCCCC[C@H](CC(=O)O)O)CCCCCCCCCO
The molecule is a dihydroxy monocarboxylic acid that is behenic acid (docosanoic acid) in which the pro-R hydrogen at position 3 and and one of the hydrogens of the terminal methyl group are replaced by hydroxy groups. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a docosanoic acid.
SMILES: C[C@@]([C@H](CC(=O)[O-])C(=O)[O-])(C(=O)[O-])O
The molecule is a tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a tricarboxylic acid trianion and a 3-hydroxybutane-1,2,3-tricarboxylate. It is a conjugate base of a (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid.
SMILES: CCCCCC/C=C\\CCCCCCCCCC(=O)[O-]
The molecule is a vaccenate(1-) that is the conjugate base of cis-vaccenic acid, arising from deprotonation of the carboxylic acid group. It is a vaccenate(1-) and an octadecenoate. It is a conjugate base of a cis-vaccenic acid.
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C8N=C(NC9=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)O)O
The molecule is an RNA fragment comprised of six guanosine, seven adenosine, seven uridine and seven cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-U-A-U-A-C-A-C-G-C-A-U-A-U-C-A-G-C-G-U-U-C-G-C-G-U.
SMILES: CCOCN1C(=C(C(=O)NC1=O)C(C)C)SC2CCCCC2
The molecule is a pyrimidone that is uracil in which positions 1, 5, and 6 are substituted by ethoxymethyl, isopropyl, and cyclohexylsulfanyl groups, respectively. It is a pyrimidone and an aliphatic sulfide. It derives from a uracil.
SMILES: CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O.[Na+]
The molecule is the sodium salt of cerivastatin. Formerly used to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity. It is an organic sodium salt and a statin (synthetic). It contains a cerivastatin(1-).
SMILES: C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC[NH+]=C(N)N)[NH3+])C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-]
The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of bradykinin; major species at pH 7.3. It is a tautomer of a bradykinin.
SMILES: C1=CC=[NH+]C(=C1)CCl
The molecule is a pyridinium ion obtained by protonation of the nitrogen of 2-(chloromethyl)pyridine. It is a conjugate acid of a 2-(chloromethyl)pyridine.
SMILES: C(=O)(O)O
The molecule is a carbon oxoacid and a chalcocarbonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a hydrogencarbonate.
SMILES: C1C2C(C(=O)C3C(O2)NC4=C(N3)C(=O)NC(=N4)N)OP(=O)(O1)O
The molecule is a linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran-4-one ring which is in turn fused to a pteridine ring system. It is an organic heterotetracyclic compound, an oxacycle and an organonitrogen heterocyclic compound. It is a conjugate acid of a precursor Z(1-).
SMILES: COC(=O)C1=CC=CC=C1O
The molecule is a benzoate ester that is the methyl ester of salicylic acid. It has a role as a flavouring agent, a metabolite and an insect attractant. It is a benzoate ester and a member of salicylates. It derives from a salicylic acid.
SMILES: C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(C[C@H]([C@@H]1O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)OC(=O)C)C)C)[C@@H](CCC(=C)C(C)C)C(=O)O
The molecule is a steroid saponin that is 4-methylergosta-7,24(28)-dien-21-oic acid attached to an acetyloxy group at position 2, and a alpha-L-rhamnopyranosyloxy group at position 3 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a steroid acid, a deoxymannose derivative, a steroid ester, a steroid saponin, an acetate ester and a monocarboxylic acid. It derives from an alpha-L-rhamnopyranose.
SMILES: CCCCC/C=C\\C[C@@H](/C=C/CCCCCCC(=O)[O-])OO
The molecule is an unsaturated fatty acid anion that is the conjugate base of (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid, obtained by deprotonation of the carboxy group. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroperoxy polyunsaturated fatty acid anion. It is a conjugate base of an (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid. It is an enantiomer of an (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoate.
SMILES: C(CNC(=S)S)NC(=S)S
The molecule is a dithiocarbamic acid resulting from the formal addition of a molecule of carbon disulfide to each amino group of ethylenediamine. It derives from an ethylenediamine. It is a conjugate acid of an ethylenebis(dithiocarbamate).
SMILES: CCC(CCCCCCCCCCCCC(=O)[O-])O
The molecule is a hydroxy fatty acid anion that is the conjugate base of 14-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 14-hydroxypalmitic acid.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5
The molecule is a 17beta-hydroxy steroid and a terminal acetylenic compound. It has a role as an anti-estrogen and an estrogen antagonist. It derives from a hydride of a pregnane.
SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCN=C(N)N)O
The molecule is a member of the class of cinnamamides obtained by formal condensation of the carboxy group of ferulic acid with the amino group of agmatine. It has a role as an antifungal agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alkaloid and a 4-hydroxy-3-methoxycinnamoylagmatine. It derives from an agmatine and a ferulic acid.
SMILES: CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O
The molecule is a cyclitol ether that is D-myo-inositol carrying methyl and alpha-D-galactosyl substituents at positions 4 and 3 respectively. It is an alpha-D-galactoside, a monosaccharide derivative and a cyclitol ether. It derives from a myo-inositol.
SMILES: C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C=O)O
The molecule is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by a alpha-hydroxy group at position 3, an oxo group at position 23 and a carboxy group at position 28. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits anti-HBV activity. It has a role as an anti-HBV agent, a plant metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and an aldehyde. It derives from a hydride of an oleanane.
SMILES: CC(=O)OC1=C(C=C2C(C3=CC(=C(C=C3OC2=C1)OC(=O)C)Cl)C4=C(C=C(C=C4)CCl)C(=O)OC(=O)C)Cl
The molecule is a member of the class of xanthenes that is the acetic anhydride of dihydrofluorescein diacetate carrying additional chloro substituents at positions 2 and 7 as well as a chloromethyl substituent meta to the anhydride function. It is a member of xanthenes, an acetate ester, an organochlorine compound and an acyclic carboxylic anhydride. It derives from a fluorescein.
SMILES: CC(C)N(C1=CC=CC=C1)C(=O)CCl
The molecule is an anilide that consists of 2-chloroacetanilide bearing an N-isopropyl substituent. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is an anilide, an organochlorine compound and a monocarboxylic acid amide.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CC[C@@H](C(C)C)O)C)C
The molecule is a sterol ester that is the 3-linoleoyl derivative of (24S)-24-hydroxycholesterol. It is a sterol ester and a 24-hydroxy steroid. It derives from a linoleic acid.
SMILES: CN(C(=O)N(CCC[C@@H](C(=O)[O-])[NH3+])O)N=O
The molecule is an L-citrulline derivative in which the delta-nitrogen atoms carries a hydroxy group, one of the omega-nitrogen atoms carries a methyl group and the other omega-nitrogen atoms carries a nitroso group; major species at pH 7.3. It is an amino acid zwitterion and a non-proteinogenic L-alpha-amino acid. It derives from a L-citrulline zwitterion.
SMILES: C/C(=C\\CC[C@]1([C@@H]2[C@@H]3C[C@@H]4C[C@]2(C[C@@]4(O3)C)C=CC1=O)C)/C(=O)N[C@@H](CCC(=O)N)C(=O)O
The molecule is a polycyclic cage compound isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a monocarboxylic acid and a dicarboxylic acid monoamide.
SMILES: C1=CC2=C(C=C1O)C(=O)C=CN2
The molecule is quinoline substituted by hydroxy groups at the 4- and 6-positions. It is the product of 5-hydroxytryptophan metabolism, via monoamine oxidase catalysed conversion of 5-hydroxykynurenamine. It has a role as a human metabolite and a mouse metabolite.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O
The molecule is a nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins.
SMILES: CC[C@@H]1[C@@H]2[C@@H]([C@H](C1=O)C)C(=C[C@@]([C@@]2(CC)C(=O)O)(CC)/C=C/C3=CC=CC=C3)CC
The molecule is a carbobicyclic compound that is 2,3,3a,4,5,7a-hexahydro-1H-indene substituted by ethyl groups at positions 3, 4, 5 and 7, a methyl group at position 1, an oxo group at position 2, a 2-phenylethenyl group at position 5 and a carboxy group at position 4 (the 1R,3R,3aS,4S,5R,7aS stereoisomer). Isolated from Plakortis angulospiculatus, it exhibits cytotoxicity against human breast cancer MCF-7 cells. It has a role as a metabolite and an antineoplastic agent. It is a carbobicyclic compound, a cyclic ketone, an oxo monocarboxylic acid and a member of styrenes.
SMILES: CCC(CC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O)O
The molecule is a leukotriene that is leukotriene B4 carrying an additional hydroxy substituent at position 18. It has a role as a mouse metabolite. It is a leukotriene, a long-chain fatty acid, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 18-hydroxyleukotriene B4(1-).
SMILES: CC(=CCC1=C(C(=CC(=C1)C(=O)O)OC)O)C
The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted with a methoxy group at C-3 and a polyprenyl chain of unspecified length at C-5. It is an olefinic compound, a monohydroxybenzoic acid and a methoxybenzoic acid. It is a conjugate acid of a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate.
SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
The molecule is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-hydroxycyclohexyl and 4-hydroxyphenyl group. It is a metabolite of the drug venlafaxine. It has a role as a marine xenobiotic metabolite, a drug metabolite and an antidepressant. It is a member of cyclohexanols, a member of phenols and a tertiary amino compound.
SMILES: C([C@@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O
The molecule is conjugate base of L-arabinonic acid. It is a conjugate base of a L-arabinonic acid. It is an enantiomer of a D-arabinonate.
SMILES: CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C
The molecule is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7 and 4' and prenyl groups at positions 3' and 5' respectively. It has a role as a plant metabolite. It is a dihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
SMILES: C[C@H]1[C@H]2C(=O)C[C@]3([C@@](O2)([C@H]([C@H](O3)C)C(=O)[O-])O[C@@H]1[C@H](C)/C=C(\\C)/C=C/C(=C\\4/C(=O)CNC4=O)/[O-])C
The molecule is a monocarboxylic acid anion that is a dianion resulting from the deprotonation of the carboxy group and the enol group of nocamycin E. The major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a nocamycin E.
SMILES: C1=CC(=CN=C1)C2=CC(=CC(=O)O2)[O-]
The molecule is an enolate resulting from the deprotonation of the hydroxy group of 4-hydroxy-6-(pyridin-3-yl)-2H-pyran-2-one. Major species at pH 7.3. It is a conjugate base of a 4-hydroxy-6-(pyridin-3-yl)-2H-pyran-2-one.
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
The molecule is a lysophosphatidylcholine 14:0 in which the acyl group specified is myristoyl. The major species at pH 7.3. It is a lysophosphatidylcholine 14:0, a 1-O-acyl-sn-glycero-3-phosphocholine and a tetradecanoate ester.
SMILES: CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=[NH2+]
The molecule is an iminium ion obtained by protonation of the imino group of rosanilin free base. It is a conjugate acid of a rosanilin free base.
SMILES: C1C(C(=O)C2=C(O1)C=C(C=C2)O)C3=CC=C(C=C3)O
The molecule is a hydroxyisoflavanone that is isoflavanone carrying two hydroxy substituents located at positions 4' and 7. It has a role as a metabolite.
SMILES: COC1=C(C=C2C=NC=CC2=C1)OC
The molecule is a member of the class of isoquinolines carrying two methoxy substituents at positions 6 and 7. It has a role as a plant metabolite. It is an isoquinoline alkaloid and a member of isoquinolines.
SMILES: COC1=C2C(=C3C4=C(C=CC(=C4OC)O)C(=O)C5=NC=CC1=C35)OCO2
The molecule is an isoquinoline alkaloid that is 4,5,6,6a-tetradehydronoraporphin-7-one substituted by a methylenedioxy group across positions 1 and 2, methoxy groups at positions 3 and 11 and a hydroxy group at position 10. Isolated from the roots of Lindera chunii, it exhibits anti-HIV activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an isoquinoline alkaloid, an organic heteropentacyclic compound, a cyclic ketone, a member of phenols, an aromatic ether and an oxacycle. It derives from an aporphine.
SMILES: CC(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-]
The molecule is an N-acyl-L-alpha-amino acid anion arising from deprotonation of both carboxy groups of N-acetyl-L-2-aminoadipic acid; major species at pH 7.3. It has a role as a metabolite. It is a N-acyl-L-alpha-amino acid anion and a dicarboxylic acid dianion. It is a conjugate base of a N-acetyl-L-2-aminoadipic acid.
SMILES: CC(=O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
The molecule is an O-acyl carbohydrate consisting of maltose carrying an anomeric O-acetyl substituent. It is an O-acyl carbohydrate and a disaccharide derivative. It derives from a maltose.
SMILES: CC(CCCCCC/C=C\\CCCCCCCC(=O)O)O
The molecule is an (omega-1)-hydroxy fatty acid that is (9Z)-octadec-9-enoic acid (oleic acid) in which a hydrogen at position 17 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an oleic acid. It is a conjugate acid of a (9Z)-17-hydroxyoctadec-9-enoate.
SMILES: C[C@]1([C@H](CC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C(=O)O)O)C(=O)O
The molecule is a C20-gibberellin that is gibberellin A12 in which the 4a-methyl group is oxidised to the corresponding carboxylic acid and a hydroxy substituent is present at the 2beta-position. It is a C20-gibberellin and a tricarboxylic acid. It derives from a gibberellin A12.
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)O)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5-hydroxyferulic acid. It derives from a 5-hydroxyferulic acid.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)O[C@@H]4CO[C@H]([C@@H]([C@H]4O)O)O)O)O)O
The molecule is a polyanionic polymer obtained by deprotonation of the carboxy groups of glucuronoxylan D-glucuronate. Major microspecies at pH 7.3 It is a polyanionic polymer and a carbohydrate acid anion. It is a conjugate base of a glucuronoxylan D-glucuronate.
SMILES: C/C(=C\\C=C\\O)/C=C/C=O
The molecule is a hydroxyaldehyde in which the hydroxy group is at C-7 of (2E,4E,6E)-4-methylhepta-2,4,6-trienal. It is a hydroxyaldehyde and an enal. It derives from a hydride of a 4-methylheptane.
SMILES: CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-])O
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin C2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin C2.
SMILES: CC1=C[C@@H]2[C@](CC[C@H]3[C@]2(CC[C@@H](C3(C)C)OC(=O)C)CO)([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C
The molecule is a 17-oxo steroid that is andrastin C in which a hydrogen of the methyl group at position 19 has been replaced by a hydroxy group. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and a Penicillium metabolite. It is a 5beta steroid, an acetate ester, a 17-oxo steroid, a 15-hydroxy steroid, an enol, a 19-hydroxy steroid, a methyl ester, a meroterpenoid and a primary alcohol. It derives from an andrastin C. It is a conjugate acid of an andrastin B(1-).
SMILES: C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O
The molecule is an alkyl caffeate ester obtained by the formal condensation of the carboxy group of trans-caffeic acid with the 1-hydroxy group of (-)-quinic acid. It has a role as a Camellia sinensis metabolite, a NF-kappaB inhibitor, an antineoplastic agent and an antioxidant. It is a quinic acid and an alkyl caffeate ester. It derives from a trans-caffeic acid. It derives from a hydride of a (-)-quinic acid.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
The molecule is a steroid glucosiduronic acid that is 2-methoxyestrone having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a mouse metabolite. It is a 17-oxo steroid, a beta-D-glucosiduronic acid, an aromatic ether and a steroid glucosiduronic acid. It derives from a 2-methoxyestrone. It is a conjugate acid of a 2-methoxyestrone 3-O-(beta-D-glucuronide)(1-).
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=NC6=C(N=CN=C65)N)O
The molecule is a single-stranded DNA oligonucleotide comprising 2'-deoxyadenosine and 2'-deoxyguanosine connected by a 3'->5 linkage and with a phosphoric group at the 5'-terminus.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)OC[C@@H]4[C@@H]([C@@H]([C@H](C(O4)O)NC(=O)C)O)O)NC(=O)C)O)O)O
The molecule is a branched amino tetrasaccharide that is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc in which position 3 of the non-terminal 2-acetamido-beta-D-glucopyranoysyl residue has been glycosylated by an alpha-L-fucosyl group (6-deoxy-alpha-L-galactosyl group). It is an amino tetrasaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc.
SMILES: CC[C@H](C)[C@@H](C(=O)N)N
The molecule is an amino acid amide that is L-isoleucine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-isoleucine derivative.