anonymous041/ChEBI-Augmented huggingface dataset:
The molecule O([C@]([C@@]1([N+]2(C([C@@]([C@](C1([H])[H])(C(C2([H])[H])([H])[H])[H])(C(=C([H])[H])[H])[H])([H])[H])C([H])([H])[H])[H])(C3=C4C(=NC(=C3[H])[H])C(=C(C(OC([H])([H])[H])=C4[H])[H])[H])[H])[H] O([C@]([C@@]1([N+]2(C([C@@]([C@](C1([H])[H])(C(C2([H])[H])([H])[H])[H])(C(=C([H])[H])[H])[H])([H])[H])C([H])([H])[H])[H])(C3=C4C(=NC(=C3[H])[H])C(=C(C(OC([H])([H])[H])=C4[H])[H])[H])[H])[H] is n-methyl-quinidine (NMQ)is a low permeability amphipathic monoquaternary molecule. It is also related to or classified as organic molecular entity .
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3O[C@@H](CC(=O)C3C=C2)C4=CC=C(O)C=C4)CO O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3O[C@@H](CC(=O)C3C=C2)C4=CC=C(O)C=C4)CO is Neoliquiritin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule [H]C(=O)CCS([O-])(=O)=O [H]C(=O)CCS([O-])(=O)=O is an organosulfonate oxoanion that is the conjugate base of 3-oxopropane-1-sulfonic acid, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as alkanesulfonate oxoanion  .
The molecule C(NC1=CC=C(C=C1)Cl)(NC=2C=CC(=CC2)Cl)=O C(NC1=CC=C(C=C1)Cl)(NC=2C=CC(=CC2)Cl)=O is A phenylurea that is urea in which one of the hydrogens of each amino group is replaced by a 4-chlorophenyl group. It is also related to or classified as phenylureas , monochlorobenzenes .
The molecule CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H](C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O C[C@H](C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O is coA ester of bhas#12. It is also related to or classified as organic molecular entity .
The molecule COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O is a flavonolignan isolated from Silybum marianum. It has a role as a plant metabolite. It is a flavonolignan, a polyphenol, a member of guaiacols and a secondary alpha-hydroxy ketone.
The molecule CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O is a 1,8-naphthyridine derivative that is 1,4-dihydro-1,8-naphthyridine with an ethyl group at the 1 position, a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a piperazin-1-yl group at the 7 position. An antibacterial, it is used in the treatment of urinary-tract infections and gonorrhoea. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a monocarboxylic acid, an amino acid, a 1,8-naphthyridine derivative, a N-arylpiperazine, a quinolone antibiotic and a fluoroquinolone antibiotic.
The molecule C[C@@]1([C@H]2[C@H](C(O)=O)[C@@]34CC(=C)[C@@](O)(C3)CC[C@H]4C2=CC(=O)[C@@H]1O)C(O)=O C[C@@]1([C@H]2[C@H](C(O)=O)[C@@]34CC(=C)[C@@](O)(C3)CC[C@H]4C2=CC(=O)[C@@H]1O)C(O)=O is A tetracyclic diterpenoid obtained by catabolism of gibberellin A8. It has the role of metabolite . Its functional parent is gibberellin A8 . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as enone  . It is also related to or classified as dicarboxylic acid , tetracyclic diterpenoid .
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CC4 C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CC4 is 1-cyclohexyl-3-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1 Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1 is A purine 2'-deoxyribonucleoside 5'-diphosphate having adenine as the nucleobase. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of dADP(3-) . It is also related to or classified as 2'-deoxyadenosine 5'-phosphate , purine 2'-deoxyribonucleoside 5'-diphosphate .
The molecule O1C(C(O)C(O)C(O)C1OC=2C=C3OCC(C(=O)C3=C(O)C2)C=4C(OC)=CC=5OCOC5C4)COC(=O)CC(O)=O O1C(C(O)C(O)C(O)C1OC=2C=C3OCC(C(=O)C3=C(O)C2)C=4C(OC)=CC=5OCOC5C4)COC(=O)CC(O)=O is Cicerin 7-(6-malonylglucoside). It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .
The molecule C(NC1=CC=C(C=C1)OC(F)(F)F)(NC2CCN(CC2)S(=O)(=O)C)=O C(NC1=CC=C(C=C1)OC(F)(F)F)(NC2CCN(CC2)S(=O)(=O)C)=O is A phenylurea that is urea substituted by 1-(methylsulfonyl)piperidin-4-yl and 4-(trifluoromethoxy)phenyl groups at positions 1 and 3 respectively. It has the role of EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor . It is also related to or classified as phenylureas .
The molecule C[C@H](C[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](C[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is conjugate base of bhas#12. It is also related to or classified as organic molecular entity .
The molecule CC(C)CCCCCCC/C=C\\C(=O)N1CCCCC1 is an N-acylpiperidine resulting from the formal condensation of the carboxy group of (Z)-11-methyldodec-2-enoic acid with the amino group of piperidine. It is an enamide, a fatty amide, a N-acylpiperidine and a tertiary carboxamide. It derives from a piperidine.
The molecule COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O is a monomethoxyflavone that is quercetin in which the hydroxy group at position 3' is replaced by a methoxy group. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor, an anticoagulant and a metabolite. It is a 7-hydroxyflavonol, a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin. It is a conjugate acid of an isorhamnetin(1-).
The molecule O=C1N(OC)[C@@](OC)(C(=O)NC1=C)CC=2C3=C(C=CC=C3)NC2 O=C1N(OC)[C@@](OC)(C(=O)NC1=C)CC=2C3=C(C=CC=C3)NC2 is Oidioperazine D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C(NC1=CC=C(C=C1)OC(F)(F)F)(NC2CCN(CC2)C(=O)C)=O C(NC1=CC=C(C=C1)OC(F)(F)F)(NC2CCN(CC2)C(=O)C)=O is A phenylurea that is urea substituted by 1-acetylpiperidin-4-yl and 4-(trifluoromethoxy)phenyl groups at positions 1 and 3 respectively. It has the role of EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor . It is also related to or classified as phenylureas .
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3 C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3 is 1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-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 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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O)O)[C@H](CO)O)O[C@@H]8[C@@H](C[C@@](O[C@@H]8[C@@H](CO)O)(C(=O)O)O)O)O)[C@H](CO)O)O)OP(=O)(O)OCCN)CO)O)O is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo in which the terminal Kdo residue has alpha anomeric configuration. A branched octasaccharide corresponding to the core oligosaccharide of N. meningitis L3,7,9 type.
The molecule C[C@H](CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O C[C@H](CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O is conjugate base of bhas#10-CoA. It is also related to or classified as organic molecular entity .
The molecule CC/C=C/C(C#CCC(C=C)O)O is a glycol that is (8E)-undeca-1,8-dien-5-yne with the two hydroxy substituents located at positions 3 and 7. It is a glycol, an olefinic compound, a secondary alcohol and an acetylenic compound.
The molecule C(C(=O)/C=C\\C(=O)O)C(=O)O is a 4-oxohex-2-enedioic acid with a Z-configuration. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a maleylacetate.
The molecule O=C1O/C(=C(\C2=CC=C(O)C=C2)/C(=O)O)/C(=C1C=3C=4C=5C(OC(C5C=C(C4)C=6C(=O)O\C(\C6O)=C(/C7=CC=C(O)C=C7)\C(=O)O)=O)=C(C3)O)O O=C1O/C(=C(\C2=CC=C(O)C=C2)/C(=O)O)/C(=C1C=3C=4C=5C(OC(C5C=C(C4)C=6C(=O)O\C(\C6O)=C(/C7=CC=C(O)C=C7)\C(=O)O)=O)=C(C3)O)O is Norbadion A. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule O[C@@H]1C=CC=C([C@@H]1C(O)=O)C(=O)CCC(O)=O O[C@@H]1C=CC=C([C@@H]1C(O)=O)C(=O)CCC(O)=O is the (1S,6R)-stereoisomer of 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid. It is a conjugate acid of (1S,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate(2-) . It is also related to or classified as 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid  .
The molecule CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C is N-[(4R,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@@]12NC(O)[C@]3([H])NC(=O)[C@@]4([H])NC(=O)[C@](CC=5C=C(Cl)C(OC6=C(O)C(=CC3=C6)OC7=CC=C(C=C7Cl)[C@@]([H])(O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(=O)C)[C@]([H])(C(=O)N[C@@H](C(=O)O)C9=C(C%10=CC1=CC=C%10O)C(O)=CC(=C9)O)NC2=O)=CC5)([H])NC(=O)[C@H](N%11C(=O)C(SCCCCCC)=C(SCCCCCC)C%11=O)C=%12C=C(C(=CC%12)O)OC=%13C=C4C=C(C%13)O [H][C@@]12NC(O)[C@]3([H])NC(=O)[C@@]4([H])NC(=O)[C@](CC=5C=C(Cl)C(OC6=C(O)C(=CC3=C6)OC7=CC=C(C=C7Cl)[C@@]([H])(O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(=O)C)[C@]([H])(C(=O)N[C@@H](C(=O)O)C9=C(C%10=CC1=CC=C%10O)C(O)=CC(=C9)O)NC2=O)=CC5)([H])NC(=O)[C@H](N%11C(=O)C(SCCCCCC)=C(SCCCCCC)C%11=O)C=%12C=C(C(=CC%12)O)OC=%13C=C4C=C(C%13)O is (1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[3,4-bis(hexylsulfanyl)-2,5-dioxopyrrol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent . It is also related to or classified as oligopeptide  .
The molecule CCCCCCCCCC1=CC=CO1 CCCCCCCCCC1=CC=CO1 is A member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a nonyl group. It has the role of volatile oil component . It has the role of flavouring agent . It has the role of fungal metabolite . It is also related to or classified as furans .
The molecule COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O is A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by a methoxy group at position 4'. It has the role of plant metabolite . It has the role of phytoestrogen . Its functional parent is daidzein . It is a conjugate acid of formononetin(1-) . It is also related to or classified as 4'-methoxyisoflavones  . It is also related to or classified as 7-hydroxyisoflavones  .
The molecule CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4 CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4 is (6S,7R,8S)-4-(benzenesulfonyl)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@H](CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O C[C@H](CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O is coA ester of bhas#10. It is also related to or classified as organic molecular entity .
The molecule C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@@H](C(O3)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O is a mannotetraose comprised of a trisaccharide unit of D-mannose residues linked sequentially alpha(1->2) and alpha(1->6), while to the residue proximal to that at the reducing end is linked alpha(1->6) the fourth D-mannose residue.
The molecule C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])[C@@H](CO)[C@H](CO)O)CC(=O)[O-].[Gd+3] is a gadolinium coordination entity consisting of a central Gd(III) atom bound to a macrocyclic tetraamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI). It has a role as a MRI contrast agent.
The molecule O=C/1N([C@@H](C(=O)N\C1=C/C2=CC=CC=C2)CC(C)C)C O=C/1N([C@@H](C(=O)N\C1=C/C2=CC=CC=C2)CC(C)C)C is (6R,3Z)-3-benzylidene-6-isobutyl-1-methylpiperazine-2,5-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3 C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3 is N-[(3R,9S,10S)-9-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C(OCC(=O)O)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+](=O)[O-] O=C(OCC(=O)O)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+](=O)[O-] is an aromatic ether that is 2-chloro-4-(trifluoromethyl)phenol in which the hydroxy group is replaced by a 3-[(carboxymethoxy)carbonyl]-4-nitrophenoxy group. It is a post-emergence herbicide used for the control of broad leaf weeds and grasses. It has the role of herbicide . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor . It is also related to or classified as monocarboxylic acid , aromatic ether , C-nitro compound , benzoate ester , monochlorobenzenes , (trifluoromethyl)benzenes .
The molecule OC(=O)CC\C=C\CC/C=C/CC/C=C/C\C=C\CC/C=C/CC OC(=O)CC\C=C\CC/C=C/CC/C=C/C\C=C\CC/C=C/CC is 4,8,12,15,19-Docosapentaenoic acid. It is also related to or classified as very long-chain fatty acid  .
The molecule CC1=C(SC2=C1C(=O)NC(=N2)CSC3=NN=C(N3C4CCCCC4)CC5=CC=CS5)C CC1=C(SC2=C1C(=O)NC(=N2)CSC3=NN=C(N3C4CCCCC4)CC5=CC=CS5)C is 2-[[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .
The molecule C[C@@H](O)[C@H](NC(=O)[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@H]1O)C(O)=O C[C@@H](O)[C@H](NC(=O)[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@H]1O)C(O)=O is an L-threonine derivative in which L-threonine is linked via its nitrogen to C-6 of the non-reducing-end galactose residue of 3-O-acetyl-alpha-D-galacto-hexodialdo-1,5-pyranosyl-(1->3)-N-acetyl-acetamido-2-deoxy-beta-D-galactosamine; an important threonine-containing epitope of the Proteus penneri O-specific polysaccharide. It has the role of epitope . It is also related to or classified as amino disaccharide , L-threonine derivative .
The molecule O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O is A cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 3-hydroxy group of quinic acid. It is an intermediate metabolite in the biosynthesis of lignin. It has the role of plant metabolite . It has the role of food component . Its functional parent is trans-caffeic acid . Its functional parent is (-)-quinic acid . It is a conjugate acid of chlorogenate . It is also related to or classified as tannin , cinnamate ester .
The molecule C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C is a 3beta-sterol, a cholestanoid and a Delta(5),Delta(7)-sterol. It has a role as a human metabolite and a mouse metabolite.
The molecule C[Se+](CC[C@@H](C(=O)[O-])[NH3+])C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O is an organic cation that is the zwitterionic tautomer of L-adenosylselenomethionine arising from shift of the proton from the carboxy group to the amino group; major species at pH 7.3. It is a tautomer of a L-adenosylselenomethionine.
The molecule CCc1cc(c2cc(cccc12)C(C)C)S([O-])(=O)=O CCc1cc(c2cc(cccc12)C(C)C)S([O-])(=O)=O is an arenesulfonate oxoanion obtained by deprotonation of the sulfo group of egualen. It is also related to or classified as arenesulfonate oxoanion .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C is N-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-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 [C@@]12([C@]3([C@@]([C@@]4([C@](C(OC(C[C@@H]4OC(C)=O)=O)(C)C)(CC3=O)[H])C)(CC[C@@]1(C)[C@@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=6C=COC6)[H])C)[C@H](O2)C([O-])=O [C@@]12([C@]3([C@@]([C@@]4([C@](C(OC(C[C@@H]4OC(C)=O)=O)(C)C)(CC3=O)[H])C)(CC[C@@]1(C)[C@@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=6C=COC6)[H])C)[C@H](O2)C([O-])=O is major species at pH 7.3. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as epoxy monocarboxylic acid , 5-oxo monocarboxylic acid anion .
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4 C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4 is N-[(3R,9R,10R)-12-[(2S)-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]-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4 C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4 is N-[(4R,7S,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule N[C@@H](CC1=C[NH+]c2ccccc12)C(O)=O N[C@@H](CC1=C[NH+]c2ccccc12)C(O)=O is L-tryptophanyl radical cation. Its functional parent is L-tryptophan . It is a conjugate acid of L-tryptophanyl radical . It is also related to or classified as tryptophanyl radical cation  .
The molecule C(NC1=C(C=C(C=C1)Cl)OS(=O)(=O)O)(NC2=CC=C(C(=C2)Cl)Cl)=O C(NC1=C(C=C(C=C1)Cl)OS(=O)(=O)O)(NC2=CC=C(C(=C2)Cl)Cl)=O is A phenylurea that is urea substituted by 4-chloro-2-sulfooxyphenyl and 3,4-dichlorophenyl groups at positions 1 and 3 respectively. A metabolite of triclocarban.  It is also related to or classified as dichlorobenzene  . It is also related to or classified as phenylureas , monochlorobenzenes .
The molecule CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O is A fully saturated beta-D-mannose polyisoprenoid phosphoglycolipid (C27 chain-length) obtained from Mycobacterium tuberculosis.  It is also related to or classified as glycophospholipid  . It is also related to or classified as mannose phosphate .
The molecule C[C@H](CCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#10 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans as well as the sour paste nematode, Panagrellus redivivus. It has the role of Caenorhabditis elegans metabolite . Its functional parent is ascr#10 . Its functional parent is (3R,8R)-3,8-dihydroxynonanoic acid . It is a conjugate acid of bhas#10(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .
The molecule C1=CC(=CC=C1/C=C\\C(=O)NCCCC[NH+]=C(N)N)O is a p-coumaroylagmatine(1+) in which the double bond of the coumaroyl component has Z-geochemistry. It is a conjugate base of a (Z)-p-coumaroylagmatine.
The molecule CC1(C(C(C2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)O)OC)O)C is a member of the class of rotenones that is 4',5'-dihydrotephrosin substituted by hydroxy groups at positions 11 and 5' and a methoxy group at position 4'. It is isolated from the stems of Tephrosia toxicaria and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heteropentacyclic compound, an aromatic ether, a cyclic ketone, a tertiary alcohol, a secondary alcohol, a member of rotenones and a tertiary alpha-hydroxy ketone. It derives from a tephrosin.
The molecule C1(=CC(=CC=C1)F)C([H])=O C1(=CC(=CC=C1)F)C([H])=O is A member of the class of benzaldehydes that is benzaldehyde substituted by a fluoro group at position 3.  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as benzaldehydes .
The molecule C(NC1=C(C=C(C=C1)Cl)O)(NC2=CC=C(C(=C2)Cl)Cl)=O C(NC1=C(C=C(C=C1)Cl)O)(NC2=CC=C(C(=C2)Cl)Cl)=O is A phenylurea that is urea substituted by 4-chloro-2-hydroxyphenyl and 3,4-dichlorophenyl groups at positions 1 and 3 respectively. A metabolite of triclocarban.  It is also related to or classified as dichlorobenzene  . It is also related to or classified as phenylureas , monochlorobenzenes .
The molecule [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](C[C@@H](O)[C@@]21[H])C(C)=O [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](C[C@@H](O)[C@@]21[H])C(C)=O is progesterone in which the hydrogen at the 15beta position is substituted by a hydroxy group. Its functional parent is progesterone .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 20-oxo steroid , 15beta-hydroxy steroid .
The molecule C[C@H](CCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is conjugate base of bhas#10. It is also related to or classified as organic molecular entity .