anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O is a macromolecule consisting of 10-formyltetrahydrofolic acid with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one. It derives from a 10-formyltetrahydrofolic acid.
The molecule [H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)C(=O)C[C@H]2C(C)=C [H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)C(=O)C[C@H]2C(C)=C is rel-(1R,3E,7E,11S,12R)-14-Oxo-3,7,18-dolabellatriene. It has the role of metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as dolabellane diterpenoid .
The molecule C1=CC=C(C=C1)[C@H](CC(=O)[O-])[NH3+] is an optically active form of 3-ammonio-3-phenylpropanoate having (S)-configuration. It is an enantiomer of a (R)-3-ammonio-3-phenylpropanoate. It is a tautomer of a (S)-3-amino-3-phenylpropanoic acid.
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C is N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CSSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] is an S-substituted glutathione(1-) resulting from the protonation of the primary amino group and the deprotonation of both of the carboxy groups of S-methylthio glutathione. The major microspecies at pH 7.3. It derives from a glutathionate(1-).
The molecule [NH3+]CCCC(=O)C([O-])=O [NH3+]CCCC(=O)C([O-])=O is zwitterionic form of 5-amino-2-oxopentanoic acid. It is also related to or classified as amino-acid zwitterion .
The molecule O1[C@@]2([C@]1(C#CC=C3[C@@H](O)[C@H](OC(=O)C=4C5=C(C(=CC(OC)=C5)C)C=CC4O)C=C3C#C2)[H])[C@@]6(OC(OC6)=O)[H] O1[C@@]2([C@]1(C#CC=C3[C@@H](O)[C@H](OC(=O)C=4C5=C(C(=CC(OC)=C5)C)C=CC4O)C=C3C#C2)[H])[C@@]6(OC(OC6)=O)[H] is (+)-neocarzinostatin chromophore aglycone. It is also related to or classified as naphthalenes , carbonyl compound .
The molecule CC1(C)Oc2c(C=C1)c(O)c1ccc(=O)oc1c2C(C)(C)C=C CC1(C)Oc2c(C=C1)c(O)c1ccc(=O)oc1c2C(C)(C)C=C is Nor-dentatin. It has the role of metabolite . It is also related to or classified as coumarins .
The molecule CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of dodecanoic acid. It has a role as a mouse metabolite. It derives from a dodecanoic acid. It is a conjugate acid of a S-dodecanoyl-4'-phosphopantetheine(2-).
The molecule C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C is a diterpenoid that is hexadec-2-en-1-ol substituted by methyl groups at positions 3, 7, 11 and 15. It has a role as a plant metabolite, a schistosomicide drug and an algal metabolite. It is a diterpenoid and a long-chain primary fatty alcohol.
The molecule C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C is 1-(3,5-dichlorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [NH3+][C@@H](CCC(=O)NCCCC([O-])=O)C([O-])=O [NH3+][C@@H](CCC(=O)NCCCC([O-])=O)C([O-])=O is conjugate base of 4-(L-gamma-glutamylamino)butanoic acid. It is also related to or classified as alpha-amino-acid anion .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@@H](C)C(=O)O is an N-acyl-L-alanine resulting from the formal condensation of the amino group of L-alanine with the carboxy group of arachidonic acid. It has a role as a mammalian metabolite. It is a N-acyl-L-alanine and a N-(fatty acyl)-L-alpha-amino acid. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-L-alaninate.
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)O is a 2-acyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 2-oleoyl-sn-glycero-3-phosphate(2-).
The molecule CC1=NC=C(C(=C1O)CN[C@@H](CCCCN)C(=O)O)COP(=O)(O)O is an L-lysine derivative arising from reductive alkylation of the N(2)-position of L-lysine by pyridoxal-5-phosphate. It has a role as an epitope. It is a L-lysine derivative and an organic phosphate. It derives from a pyridoxal.
The molecule COc1c2C=CC(C)(C)Oc2c(c2oc(=O)ccc12)C(C)(C)C=C COc1c2C=CC(C)(C)Oc2c(c2oc(=O)ccc12)C(C)(C)C=C is Dentatin. It has the role of metabolite . It is also related to or classified as coumarins .
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)C is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and stearoyl (octadecanoyl) respectively. It derives from a N-acetylsphingosine and an octadecanoic acid.
The molecule CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)c2ccccc12)C(=O)Nc1ccccn1 CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)c2ccccc12)C(=O)Nc1ccccn1 is A benzothiazine that is the 1-[(ethoxycarbonyl)oxy]ethyl ether of piroxicam. A prodrug for piroxicam, it is used for the relief of pain and inflammation in musculoskeletal disorders such as rheumatoid arthritis and osteoarthritis. It has the role of non-steroidal anti-inflammatory drug . It has the role of analgesic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of antirheumatic drug . It has the role of prodrug . Its functional parent is piroxicam . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as sulfonamide  . It is also related to or classified as aminopyridine , benzothiazine , etabonate ester , acetal .
The molecule CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]5[C@]6([C@@]4(C(=O)C[C@H]([C@@H]6O)O5)C)O)C)CO is a withanolide that is 3,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 4, 5 and 27 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, a 5beta-hydroxy steroid, a cyclic ether, an ergostanoid, a primary alcohol, a secondary alcohol and a withanolide.
The molecule COc1ccc2c(c1)[nH]c1cc(OC)c(cc21)C(O)=O COc1ccc2c(c1)[nH]c1cc(OC)c(cc21)C(O)=O is Clausine K. It has the role of metabolite . It is also related to or classified as carbazoles .
The molecule C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)[O-])[NH3+] is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-tryptophan; major species at pH 7.3. It is a tryptophan zwitterion and a L-alpha-amino acid zwitterion. It is a tautomer of a L-tryptophan.
The molecule C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3(C1=CC(=O)O[C@]2(C5=COC=C5)O)C)O)(C)C)C is a limonoid found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a cyclic terpene ketone, an enone, a member of furans, a limonoid, a tertiary alcohol, a tetracyclic triterpenoid and a secondary alcohol.
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC is a 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are linoleoyl and oleoyl respectively. It has a role as an antigen.
The molecule COc1ccc2[nH]c3cc(O)c(C=O)cc3c2c1 COc1ccc2[nH]c3cc(O)c(C=O)cc3c2c1 is Lansine. It has the role of metabolite . It is also related to or classified as carbazoles .
The molecule 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(C(=O)NCCC(=O)NCCSC(=O)C(=O)CCC(=O)[O-])O is an acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of 2-oxoglutaryl-CoA; major species at pH 7.3. It is a conjugate base of a 2-oxoglutaryl-CoA.
The molecule O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO is A glycosylmannose consisting of a beta-D-mannopyranose residue and an alpha-D-mannopyranose residue joined in sequence by a (1->3) glycosidic bond. It is also related to or classified as glycosylmannose .
The molecule C/C/1=C\\CC/C(=C/[C@H]([C@H](CC1)C(C)C)O)/C is a sesquiterpenoid obtained formally from (-)-germacrene A by hydroxylation at position 6 and hydrogenation across the C(11)-C(12) double bond. It is a sesquiterpenoid and a secondary allylic alcohol. It derives from a hydride of a (-)-germacrene A.
The molecule COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC is a member of the class of thioureas that is the dimethyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has a role as an antifungal agrochemical. It is a member of thioureas, a carbamate ester, a benzimidazole precursor fungicide and a carbamate fungicide. It derives from a 1,2-phenylenediamine.
The molecule Oc1ccc2c(c1)[nH]c1cc(O)c(C=O)cc21 Oc1ccc2c(c1)[nH]c1cc(O)c(C=O)cc21 is Clausine O. It has the role of metabolite . It is also related to or classified as carbazoles .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide, a member of acetamides and a glycosylglucose derivative.
The molecule CC(=O)Nc1ccc(O)c(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c1 CC(=O)Nc1ccc(O)c(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c1 is acetaminophen glutathione conjugate. Its functional parent is paracetamol . It is also related to or classified as glutathione derivative .
The molecule C1[C@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4([C@H]([C@@H](C[C@@H]5O)C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C C1[C@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4([C@H]([C@@H](C[C@@H]5O)C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C is A pentacyclic triterpenoid with formula C30H48O4, originally isolated from the roots of Tripterygium wilfordii. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .
The molecule O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)CO O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)CO is A glycosyl alditol consisting of alpha-D-galactopyranose and D-glucitol residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is D-glucitol . Its functional parent is alpha-D-galactose . It is also related to or classified as glycosyl alditol .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC/C=C/C(=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 is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA(4-).
The molecule COc1ccc2c(c1)[nH]c1c3C=CC(C)(C)Oc3c(C=O)cc21 COc1ccc2c(c1)[nH]c1c3C=CC(C)(C)Oc3c(C=O)cc21 is 7-Methoxymurrayacine. It has the role of metabolite . It is also related to or classified as carbazoles .
The molecule COC1=C(C=C(C=C1)CS(=O)(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)NCC(=O)[O-].[Na+] is the sodium salt of rigosertib. It is an anti-cancer agent which has been granted Orphan Drug Designation by the FDA for use in patients with myelodysplastic syndromes (MDS). It has a role as a microtubule-destabilising agent, an antineoplastic agent, an EC 2.7.11.21 (polo kinase) inhibitor and an apoptosis inducer. It contains a rigosertib(1-).
The molecule COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)COC3=O)C5=CC6=C(C=C5)OCO6)OC is a member of the class of cleistanthins that is cleistanthin A in which the 3,4-di-O-methyl-D-xylopyranosyl group is replaced by a beta-D-glucopyranosyl group. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and a diuretic. It is a member of cleistanthins, a beta-D-glucoside and a monosaccharide derivative.
The molecule COC1=CC=C(C=C1)C(=O)[O-] is a methoxybenzoate that is the conjugate base of 4-methoxybenzoic acid. It has a role as a plant metabolite. It derives from a benzoate. It is a conjugate base of a 4-methoxybenzoic acid.
The molecule COc1cc(C=O)cc2c3ccccc3[nH]c12 COc1cc(C=O)cc2c3ccccc3[nH]c12 is Murrayanine. It has the role of metabolite . It is also related to or classified as carbazoles .
The molecule S1C=C1 S1C=C1 is thiirene. It is also related to or classified as mancude organic heteromonocyclic parent , organosulfur heterocyclic compound , monocyclic heteroarene .
The molecule O[C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O O[C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O is conjugate base of 2'-deoxymugineic acid. It is also related to or classified as tricarboxylic acid trianion , amino-acid zwitterion .
The molecule C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C is 4-fluoro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=C(C=C(C(=C1I)[O-])I)CC(=O)C(=O)[O-] is the conjugate base of (3,5-diiodo-4-hydroxyphenyl)pyruvic acid; major species at pH 7.3. It is a conjugate base of a (3,5-diiodo-4-hydroxyphenyl)pyruvic acid.
The molecule [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O is conjugate base of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid.  It is also related to or classified as carboxylic acid anion  . It is also related to or classified as steroid acid anion .
The molecule CC(C)=CCc1c(O)c(C=O)cc2c3ccc(O)cc3[nH]c12 CC(C)=CCc1c(O)c(C=O)cc2c3ccc(O)cc3[nH]c12 is 7-Hydroxyheptaphylline. It has the role of metabolite . It is also related to or classified as carbazoles .
The molecule C1=CC(=C(C=C1C(CN)O)O)O is a catecholamine in which C-1 of the aminoethyl side-chain is hydroxy-substituted. It has a role as a human xenobiotic metabolite.
The molecule C[C@@H](C(=O)NCCOC(=O)C[C@](CC(=O)O)(C(=O)O)O)N1C(=O)CCC1(C(=O)O)O.[Fe] is an iron coordination entity comprising equimolar amounts of iron(3+) and vibrioferrin(3-). It contains an iron(3+) and a vibrioferrin(3-).
The molecule O([C@@H]1[C@H](O[C@]2(O[C@H]([C@H](NC(=O)C)[C@@H](O)C2)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)[C@@H]4O[C@@H]([C@H](O)[C@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O[C@]6(O[C@H]([C@H](NC(=O)C)[C@@H](O)C6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)CO)[C@H]4NC(=O)C)CO O([C@@H]1[C@H](O[C@]2(O[C@H]([C@H](NC(=O)C)[C@@H](O)C2)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)[C@@H]4O[C@@H]([C@H](O)[C@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O[C@]6(O[C@H]([C@H](NC(=O)C)[C@@H](O)C6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)CO)[C@H]4NC(=O)C)CO is (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid. It is a conjugate acid of alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-D-Glcp(2-) . It is also related to or classified as neuraminic acids .
The molecule C[N+]12CCC3=CC4=C(C(=C3[C@@H]1[C@H](C5=C(C2)C(=C(C=C5)OC)OC)O)O)OCO4 is a quaternary ammonium ion resulting from the methylation of the amino group of (S)-canadine in which the hydrogen at position 1 and the pro-S hydrogen at position 13 have been replaced by hydroxy groups. It derives from a (S)-canadine.
The molecule COC1=CC(=C(C=C1)Cl)S(=O)(=O)NC(=O)C2=CN3C=C(C=C(C3=N2)Cl)C(F)(F)F is a member of the class of imidazopyridines that is the amide formed from the formal condensation of the carboxy group of 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid with the sulfonamide nitrogen of 2-chloro-5-methoxybenzene-1-sulfonamide. It has a role as a nematicide and an agrochemical. It is a monocarboxylic acid amide, an aromatic amide, a monomethoxybenzene, a member of monochlorobenzenes, an organofluorine pesticide, an imidazopyridine and a N-sulfonylcarboxamide.
The molecule Oc1cc(C=O)cc2c3ccccc3[nH]c12 Oc1cc(C=O)cc2c3ccccc3[nH]c12 is O-Demethylmurrayanine. It has the role of metabolite . It is also related to or classified as carbazoles .
The molecule C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)N[C@@H](CC(=O)O)C(=O)O is an N-acyl-L-aspartic acid in which the acyl group is specified as 2-oxindole-3-acetyl. It has a role as a Brassica napus metabolite. It is a member of oxindoles and a N-acyl-L-aspartic acid. It derives from a 2-oxindole-3-acetic acid.
The molecule C(C(=O)O)(N)NC(=O)N is allantoic acid in which one of the aminocarbonyl groups is replaced by hydrogen. It is a member of ureas and a non-proteinogenic alpha-amino acid. It is a tautomer of a 2-ureidoglycine zwitterion.
The molecule CC(C)(C=C)C1=CC(=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C3)C=CO4)O is an organic heteropentacyclic compound that is 6H-furo[3,2-c]xanthen-6-one substituted by hydroxy groups at positions 7 and 10 and a 2-methylbut-3-en-2-yl group at position 8. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a cyclic ether, a cyclic ketone, an organic heterotetracyclic compound and a polyphenol.
The molecule C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)[C@@H](O)C1=O C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)[C@@H](O)C1=O is CDP-4-dehydro-6-deoxy-D-glucose. Its functional parent is CDP-D-glucose . It is a conjugate acid of CDP-4-dehydro-6-deoxy-D-glucose(2-) . It is also related to or classified as CDP-sugar  . It is also related to or classified as secondary alpha-hydroxy ketone  .
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC is N-[(4S,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COc1ccc2c(c1)[nH]c1c(O)cc(C=O)cc21 COc1ccc2c(c1)[nH]c1c(O)cc(C=O)cc21 is 3-Formyl-1-hydroxy-7-methoxycarbazole. It has the role of metabolite . It is also related to or classified as carbazoles .
The molecule C(C(C(CCl)Cl)Cl)Cl is a chloroalkane that is butane substituted by chloro groups at positions 1,2,3 and 4. It has a role as a human metabolite. It is a chloroalkane and a volatile organic compound.
The molecule CCCCCCCCCCCCCCCC(=O)OCCOCC([C@@H]1[C@@H](C(CO1)OCCO)OCCO)OCCO is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a palmitoyl group. It has a role as a nonionic surfactant.
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC is N-[(4S,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O [H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O is conjugate base of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid.  It is also related to or classified as carboxylic acid anion  . It is also related to or classified as steroid acid anion .
The molecule COC(=O)c1cc(O)c2[nH]c3ccccc3c2c1 COC(=O)c1cc(O)c2[nH]c3ccccc3c2c1 is Clausine E. It has the role of metabolite . It is also related to or classified as carbazoles .
The molecule CC(=O)[C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O is dianion of 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate arising from deprotonation of both of the phosphate OH groups. It is a conjugate base of a 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate.
The molecule COC1=CC=CC(=C1O)/C=N/NC2=CC=CC=N2 is a hydrazone obtained by formal condensation of the carbonyl group of 2-hydroxy-3-methoxybenzaldehyde with 2-hydrazinopyridine. It has a role as a chelator. It is a member of phenols, an aromatic ether, a member of pyridines and a hydrazone. It derives from a salicylaldehyde.
The molecule CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O is alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc. It is also related to or classified as acetamides , high-mannose oligosaccharide , amino nonasaccharide .
The molecule CC(=O)C(=O)[C@H](CO)O is pentane substituted at the 2- and 3-positions by oxo groups, at the 4- and 5-positions by hydroxy groups and with S stereoconfiguration at C-4. It has a role as an Escherichia coli metabolite. It is an alpha-diketone and a secondary alpha-hydroxy ketone.
The molecule CCCNC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@H]1C)C)OC)C CCCNC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@H]1C)C)OC)C is (5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-14-(1-oxopropylamino)-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COc1c2C=CC(C)(C)Oc2cc2oc(=O)ccc12 COc1c2C=CC(C)(C)Oc2cc2oc(=O)ccc12 is Xanthoxyletin. It has the role of metabolite . It is also related to or classified as coumarins .
The molecule CCCCC[C@@H]([C@H](C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O)O is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid in which the two stereocentres at positions 14 and 15 both have S-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid.