jablonkagroup/chebi_20 huggingface dataset:
SMILES: COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)OC
The molecule is a member of the class of xanthones that is xanthone substituted by a hydroxy group at position 1 and methoxy groups at positions 1, 2 and 6. It has been isolated from Centaurium erythraea and Gentiana verna. It has a role as a plant metabolite. It is a member of xanthones, an aromatic ether and a member of phenols.
SMILES: CC1=C(N=C2C(=O)NC(=NC2=N1)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O
The molecule is a methanopterin derivative in which the methanopterin is modified by amide formation with L-glutamic acid. It is a conjugate acid of a sarcinapterin(4-).
SMILES: CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC
The molecule is a member of the class of quinazolines that is quinazolin-4-one substituted at positions 2, 3 and 6 by propoxy, propyl and iodo groups respectively. A fungicide with the potential to control powdery mildew in a range of crops including cereals and grapes. It has a role as an antifungal agrochemical. It is a member of quinazolines, an organoiodine compound and an aromatic ether.
SMILES: C1=CC(=C(C=C1C(=O)OC2=CC(=CC(=C2C(=O)O)O)O)O)[O-]
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid. It is a conjugate base of a 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid.
SMILES: CCCCCCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C\\C=C(/C)\\C=C\\C1=C(CCCC1(C)C)C
The molecule is the 11-cis-isomer of retinyl palmitate. It has a role as a human metabolite. It derives from an 11-cis-retinol.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)CO)CO)O)O
The molecule is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the anomeric configuration of the reducing-end N-acetyl-D-glucosamine residue is beta. It has a role as an epitope.
SMILES: CCCCCCCCCCCCCC(CCCC(=O)[O-])OC(=O)CCCCCCC/C=C\\CCCCCC
The molecule is a monocarboxylic acid anion that is the conjugate base of 5-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-[(9Z)-hexadecenoyloxy]octadecanoic acid.
SMILES: C1=C[C@@H]([C@](C=C1)(C(=O)[O-])O)O
The molecule is the (1R,6S)-enantiomer of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate. It is a conjugate base of a (1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is an enantiomer of a (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate.
SMILES: CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3
The molecule is a semisynthetic cephamycin antibiotic which, in addition to the methoxy group at the 7alpha position, has 2-thienylacetamido and carbamoyloxymethyl side-groups. It is resistant to beta-lactamase. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative, a beta-lactam antibiotic allergen and a cephamycin. It is a conjugate acid of a cefoxitin(1-).
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)CO)O)O)O)O
The molecule is a maltotetraose tetrasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form. It has a role as an antibacterial agent and an Escherichia coli metabolite.
SMILES: COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC
The molecule is a member of the class of pterocarpans that is 3-hydroxy-9,10-dimethoxypterocarpan in which the phenol hydrogen is replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite. It is a monosaccharide derivative, a beta-D-glucoside, a member of pterocarpans and an aromatic ether.
SMILES: C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N
The molecule is a ketone that is alanine in which one of the methyl hydrogens is substituted by a 2-aminobenzoyl group. It has a role as a human metabolite. It is a substituted aniline, an aromatic ketone and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a kynureninate.
SMILES: CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)N
The molecule is a five amino acid oligopeptide fragment of the human and bovine milk protein, beta-casein. It acts as an inducer of macrophage chemotaxis. It has a role as a human metabolite and a mammalian metabolite. It is a conjugate acid of a beta-casochemotide-1(1-).
SMILES: C(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of formic acid. Induces severe metabolic acidosis and ocular injury in human subjects. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a formic acid.
SMILES: C(C#N)[C@@H](C(=O)[O-])[NH3+]
The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-cyano-L-alanine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a 3-cyano-L-alaninate. It is a tautomer of a 3-cyano-L-alanine.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
The molecule is a 1-phosphatidyl-1D-myo-inositol 3-phosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It is a 1-phosphatidyl-1D-myo-inositol 3-phosphate and a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate). It derives from a hexadecanoic acid.
SMILES: CCCC(CCC)C(=O)O
The molecule is a branched-chain saturated fatty acid that comprises of a propyl substituent on a pentanoic acid stem. It has a role as an anticonvulsant, a GABA agent, an EC 3.5.1.98 (histone deacetylase) inhibitor, a teratogenic agent, a psychotropic drug, a neuroprotective agent and an antimanic drug. It is a branched-chain saturated fatty acid and a branched-chain fatty acid. It derives from a valeric acid. It is a conjugate acid of a valproate.
SMILES: CC1=C(NC(=O)N=C1)OC
The molecule is a methylthymine in which the methyl group is located at the O4-position. It has a role as a human metabolite. It is an aromatic ether and a methylthymine.
SMILES: CCN(CC)C1=CC2=[N+](C3=C(C=CC(=C3)N=NC4=CC=C(C=C4)N(C)C)N=C2C=C1)C5=CC=CC=C5.[Cl-]
The molecule is an organic chloride salt. It has a role as a dye. It contains a Janus Green B cation.
SMILES: C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=N.Cl
The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of ancitabine and hydrogen chloride. It has a role as an antimetabolite and an antineoplastic agent. It contains an ancitabine(1+).
SMILES: CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)COP(=O)(O)OCCN
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as (6Z,9Z,12Z,15Z)-octadecatetraenoyl and (15Z)-tetracosenoyl respectively. It has a role as a metabolite.
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)SCCC(=O)NCCCCCC(=O)O)C
The molecule is a steroid acid consisting of 6-[(3-thiopropionyl)amino]hexanoic acid having a progesterone-4-yl group attached to the sulfur. It is a steroid acid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a steroid sulfide and a monocarboxylic acid. It derives from a progesterone.
SMILES: CCCCC[C@@H](/C=C/C=C\\C/C=C\\CCCCCCC(=O)O)O
The molecule is a 15-HETrE consisting of (8Z,11Z,13E)-icosatrienoic acid in which the 15-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite and a mouse metabolite.
SMILES: CCCCCCCC/C=C\\CCCCCCCCOC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O
The molecule is a 1-alkyl-3-acyl-sn-glycerol that has octadec-9-en-1-yl as the alkyl group and octadec-9-enoyl as the acyl group. It is a 1-alkyl-3-acyl-sn-glycerol and a 1-[(9Z)-octadecenyl]monooleoylglycerol.
SMILES: C1=CC(=CC=C1CCC(=O)O)O
The molecule is a hydroxy monocarboxylic acid consisting of propionic acid having a 4-hydroxyphenyl group at the 3-position. It has a role as a plant metabolite. It derives from a propionic acid. It is a conjugate acid of a phloretate.
SMILES: C/C/1=C\\C[C@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C2=C
The molecule is a germacranolide that is (3aR,5E,9E,11aS)-2,3,3a,4,7,8,11,11a-octahydrocyclodeca[b]furan substituted by an oxo group, methylidene group, methyl group and methyl group at positions 2,3,6 and 10, respectively. It has a role as a plant metabolite. It derives from an 8alpha-hydroxygermacra-1(10),4,11(13)-trien-12-oate.
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)[NH3+])O
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose; major microspecies at pH 7.3. It is a conjugate base of a dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose.
SMILES: C[N+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC)C
The molecule is a tembetarine obtained by methylation of the tertiary amino function of (R)-reticuline. It has a role as a plant metabolite. It is a benzylisoquinoline alkaloid and a tembetarine. It derives from a (S)-reticuline. It is an enantiomer of a (R)-tembetarine.
SMILES: C1=CC2=C(C(=C1)O)C(=O)O[C@@H]2[C@@H](C3=CC=C(C=C3)O)O
The molecule is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a (R)-hydroxy(4-hydroxyphenyl)methyl group at position 3. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is an isobenzofuranone, a gamma-lactone, a member of phenols and a secondary alcohol.
SMILES: CC(CCCCCCCCCCCCCCCCCCC(=O)O)O
The molecule is an (omega-1)-hydroxy fatty acid that is henicosanoic acid in which one of the hydrogens at position 20 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, a secondary alcohol and a straight-chain saturated fatty acid. It derives from a henicosanoic acid. It is a conjugate acid of a 20-hydroxyhenicosanoate.
SMILES: CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)O
The molecule is a 1,3-diglyceride in which both acyl groups are specified as octanoyl. It has a role as a Brassica napus metabolite and an excipient. It derives from an octanoic acid.
SMILES: CC1=CC2=C(O1)C(=O)C(=CC2=O)OC
The molecule is a member of the class of 1-benzofurans that is 1-benzofuran-4,7-dione bearing additional methyl and methoxy substituents at positions 2 and 7 respectively. It is a member of 1-benzofurans and a member of p-quinones.
SMILES: CCCCCC(C(CCO)NCCCC[C@@H](C(=O)O)NC(=O)C)O
The molecule is an L-lysine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with acetic acid and the epsilon-amino nitrogen carries a 1,4-dihydroxynonan-3-yl substituent. It has been synthesised by reaction of (E)-4-hydroxynon-2-enal (HNE) with N(2)-acetyl-L-lysine, the epsilon amino group of lysine reacting with the double bond function of HNE via formation of a Michael adduct.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OCCNC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of anandamide. It is a fatty acid ester and a fatty amide. It derives from an anandamide and an oleic acid.
SMILES: CC(=CCC[C@@]1(C2C[C@H]3C1([C@H]3C2)C)C)C
The molecule is a sesquiterpene consisting of a tricyclo[2.2.1.0(2,6)]heptane skeleton substituted by methyl groups at positions 1 and 7 and by a 4-methylpent-3-en-1-yl group at position 7 (the 1S,2R,4S,6R,7R diastereoisomer). It is a sesquiterpene and a bridged compound.
SMILES: CC/C=C\\CC1=C([C@H](CC1=O)O)C
The molecule is a beta-hydroxy ketone that is (ZZ,S)-cinerolone in which the (2Z)-but-2-en-1-yl substituent has been replaced by a (2Z)-pent-2-en-1-yl group. It is an alicyclic ketone, a beta-hydroxy ketone, an enone, a monoterpenoid and a secondary allylic alcohol.
SMILES: C[N@+]1(CCC2=CC(=C(C(=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N@@+]4(CCC5=CC(=C(C(=C5[C@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C.[Cl-].[Cl-]
The molecule is the dichloride salt of (1R,2S,1'R,2'S)-doxacurium. It is a chloride salt, a quaternary ammonium salt and a diester. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium chloride.
SMILES: Cl[Zr](Cl)(Cl)Cl
The molecule is a zirconium coordination entity comprising four chlorine atoms bound to a central zirconium atom. It has a role as a catalyst. It is a zirconium coordination entity and an inorganic chloride.
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)NCC2([C@H]([C@@H]([C@H](O2)CO)O)O)O
The molecule is an L-phenylalanine derivative in which one of the amino hydrogens of L-phenylalanine has been replaced by a 1-fructosyl group. It has a role as a Camellia sinensis metabolite. It is a L-phenylalanine derivative and a monosaccharide derivative. It derives from a D-fructofuranose.
SMILES: C[C@H]1CC=C[C@@]23[C@@]1([C@H]([C@@H]([C@H](O2)OC)C)C(=O)CC3)C
The molecule is a sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava. It has a role as a coral metabolite. It is a cyclic ether, an organic heterotricyclic compound, a cyclic ketone and a sesquiterpenoid.
SMILES: C(C#N)NCC(=O)[O-]
The molecule is an alpha-amino-acid anion that is the conjugate base of N-(cyanomethyl)glycine, obtained by deprotonation of the carboxy group. It is a conjugate base of a N-(cyanomethyl)glycine.
SMILES: CC(C)CCCCCCCCNS(=O)(=O)[O-]
The molecule is an organic sulfamate oxoanion that is the conjugate base of (9-methyldecyl)sulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (9-methyldecyl)sulfamic acid.
SMILES: CC1(CCC=C(C1)[C@H]2CCC(=CC2)C=O)C
The molecule is a sesquiterpenoid that is (S)-beta-macrocarpen-15-ol in which the hydroxy group has been oxidised to an aldehyde group. The second step in the biosynthesis of the sesquiterpene phytoalexin zealexin A1 from (S)-beta-macrocarpene in maize. It is a sesquiterpenoid and an aldehyde. It derives from a (S)-beta-macrocarpen-15-ol.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)[O-]
The molecule is a long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of icosanoic acid (arachidic acid). It has a role as a human metabolite. It is a long-chain fatty acid anion, a fatty acid anion 20:0 and a 2-saturated fatty acid anion. It is a conjugate base of an icosanoic acid.
SMILES: C1=CC(=C(C=C1[C@H]2OC3=C4[C@@H]2C5=CC(=C(C6=CC(=C(C=C6/C=C/C7=CC8=C([C@H](C9=CC(=C(C1=CC(=C(C=C1/C=C/C(=C3)OC4=O)O)O)C(=O)O9)O)[C@H](O8)C1=CC(=C(C=C1)O)O)C(=O)O7)O)O)C(=O)O5)O)O)O
The molecule is a macrocycle isolated from the fungus Phellinus igniarius and has been shown to exhibit antioxidant activity. It has a role as an antioxidant and a fungal metabolite. It is a polyphenol, a furopyran, a delta-lactone and a macrocycle.
SMILES: CCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCC/C=C\\CCCCCCCC)O
The molecule is a 1-alkyl-3-acylglycerol in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and oleoyl. It derives from an oleic acid and a 1-O-palmitylglycerol.
SMILES: C1=CC=C(C=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
The molecule is an organic sodium salt resulting from the formal condensation of Sirius red 4B (acid form) with two equivalents of sodium hydroxide. Used as the plasma stain in some trichrome staining methods. It has a role as a histological dye, a fluorochrome, an environmental contaminant and a poison. It contains a Sirius red 4B(2-).
SMILES: COC1=C(C2=C(C=C1)C(=O)C(=C(O2)C3=CC(=C(C=C3O)OC)O)OC)OC
The molecule is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 2' and 5' and methoxy groups at positions 3, 7, 8 and 4'. It has been isolated from the aerial parts of Mimosa diplotricha. It has a role as a plant metabolite. It is a dihydroxyflavone and a tetramethoxyflavone. It derives from a flavone.
SMILES: CCCCC/C=C\\CC(=O)/C=C/C=C\\C/C=C\\CCCC(=O)O
The molecule is an oxoicosatetraenoic acid having a 12-oxo group; and (5Z)-, (8Z), (10E)- and (14Z)-double bonds. It has a role as a mouse metabolite. It derives from an icosa-5,8,10,14-tetraenoic acid. It is a conjugate acid of a 12-oxo-ETE(1-).
SMILES: C1=CC(=C(C=C1[N+](=O)[O-])OS(=O)(=O)O)O
The molecule is an aryl sulfate that is 4-nitrocatechol in which the hydroxy group that is meta to the nitro group has been converted into the corresponding hydrogen sulfate. It is used (commonly as its dipotassium salt) as a chromogenic substrate for sulphatase. It has a role as a chromogenic compound. It is a member of 4-nitrophenols and an aryl sulfate. It derives from a 4-nitrocatechol.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a phosphatidylcholine 30:0 in which the phosphatidyl acyl groups at positions 1 and 2 are myristoyl (tetradecanoyl) and palmitoyl (hexadecanoyl) respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 30:0, a tetradecanoate ester and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine.
SMILES: CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(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[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O)NC(=O)C
The molecule is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man1GlcNAc2 linear trisaccharide beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a dolichyl diphosphooligosaccharide and a glucosamine oligosaccharide. It is a conjugate acid of a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
SMILES: CCCCC/C=C\\C[C@H]1[C@@H](O1)C(/C=C\\C/C=C\\CCCC(=O)O)O
The molecule is a hepoxilin having (5Z,9E,14Z) double bond stereochemistry, a 10-hydroxy substituent and an (11S,12S)-epoxy group. It has a role as a human xenobiotic metabolite and an algal metabolite. It is a hepoxilin, an epoxy fatty acid, a long-chain fatty acid, a trienoic fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an all-cis-icosa-5,8,14-trienoic acid. It is a conjugate acid of a hepoxilin B3(1-).
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC(=O)O)O)O
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 5-hydroxypentanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 5-hydroxypentanoic acid. It is a conjugate acid of an oscr#9(1-).
SMILES: CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C
The molecule is amide formed between amoxicillin and benzylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It contains an amoxicilloyl group.
SMILES: C[C@H](CCCCCCCCCCCCCCC(=O)O)O
The molecule is an (omega-1)-hydroxy fatty acid that is heptadecanoic acid in which the 16-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a heptadecanoic acid.
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)C4=CC=CC=C4F)O
The molecule is a fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-fluorobenzoic acid. It derives from a benzoyl-CoA and a 2-fluorobenzoic acid.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)OS(=O)(=O)O)O
The molecule is a heparin disaccharide that is 2-N-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 2-O-sulfo-alpha-L-idopyranuronic acid. Sequence: IdoA(2-OSO3)-GlcNSO3. It is a heparin disaccharide, an oligosaccharide sulfate and an amino disaccharide. It derives from a HP_dp02_0003.
SMILES: C(CC(=O)[O-])/C=C\\C/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCO)O
The molecule is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a dihydroxydocosahexaenoate and an omega-hydroxy fatty acid anion. It is a conjugate base of a (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoate.
SMILES: COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O
The molecule is a methoxyisoflavone that is isoflavone substituted at positions 4' and 7 by hydroxy and methoxy groups respectively. It has a role as a metabolite, a bone density conservation agent and an apoptosis inhibitor. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a daidzein.
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC
The molecule is 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a heptadecanoic acid. It is a tautomer of a 1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
SMILES: CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)[O-])C
The molecule is a monocarboxylic acid anion that is the conjugate base of dehydroabietic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a dehydroabietic acid.
SMILES: C[C@H](C(=O)N[C@H](C)C(=O)O)N
The molecule is a dipeptide comprising D-alanine with a D-alanyl residue attached to the alpha-nitrogen. It is a component of bacterial peptidoglycan and forms an important target for development of antibacterial drugs. It has a role as an Escherichia coli metabolite. It is a tautomer of a D-alanyl-D-alanine zwitterion.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]([C@H](CO)O)[C@@H]([C@@H](CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O
The molecule is a glycosyl alditol that is D-glucitol in which the hydroxy groups at positions 3 and 4 have been converted to the corresponding 6-deoxy-alpha-L-galactopyranoside (also known as alpha-L-fucoside) and beta-D-galactopyranoside, respectively. It is a galactoside and a glycosyl alditol. It derives from a D-glucitol.
SMILES: CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1(CC(=CC4)C=O)C)C)(C)C)C
The molecule is a scalarane sesterterpenoid with formula C26H40O3, originally isolated from the marine sponge Hyrtios erecta. It has a role as a marine metabolite. It is a scalarane sesterterpenoid, an enal and an acetate ester.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
The molecule is an ultra-long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of octacosanoic acid (montanic acid). It derives from an octacosanoic acid. It is a conjugate acid of a montanoyl-CoA(4-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)CO)O)O
The molecule is a tetrasaccharide derivative consisting of D-glucitol having an N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl group attached at the 4-position. It is a tetrasaccharide derivative and a glucosamine oligosaccharide. It derives from a D-glucitol.