anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO is an amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae. It is also related to or classified as amino trisaccharide .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC/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,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-).
The molecule 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)O[C@@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)O)C)O)C)O)O)O)NC(=O)CC(C)(C)O is a linear amino tetrasaccharide comprising 2-O-demethyl-beta-anthrose at the non-reducing end and two alpha-L-rhamnose units joined by sequential (1->3)- and (1->2)-linkages.
The molecule [H][C@]12CC[C@]3([H])[C@@]([H])(CCCC3(C)C)[C@]1(C)CC[C@@](C)(CC)C2 [H][C@]12CC[C@]3([H])[C@@]([H])(CCCC3(C)C)[C@]1(C)CC[C@@](C)(CC)C2 is rosane. It is also related to or classified as diterpene  . It is also related to or classified as terpenoid fundamental parent .
The molecule C(C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)N)CN is a dipeptide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of D-glutamic acid. It is a constituent of bacterial peptidoglycan type A4beta. It derives from a L-ornithine and a D-glutamic acid.
The molecule [H][C@@]1(CO[C@H](OC)[C@H](Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c3ccccc3)c3ccc(OC)cc3)c2)O1)[C@@H](O)CO [H][C@@]1(CO[C@H](OC)[C@H](Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c3ccccc3)c3ccc(OC)cc3)c2)O1)[C@@H](O)CO is 2''',5'''-diepisilvestrol. It has the role of metabolite . It is also related to or classified as flavagline .
The molecule [H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO [H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO is an amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae. It is also related to or classified as amino trisaccharide .
The molecule C=1(C=CSC1)[C@H](O)C#N C=1(C=CSC1)[C@H](O)C#N is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .
The molecule C1=COC(=C1)C2=NN3C(=N2)C4=C(C=CC(=C4)Cl)N=C3N is a member of the class of triazoloquinazolines that is [1,2,4]triazolo[1,5-c]quinazoline substited at positions 2, 5 and 9 by furan-2-yl, amino and chloro groups respectively. A potent antagonist at adenosine A1 and adenosine A2A receptors. It has a role as an adenosine A1 receptor antagonist, an adenosine A2A receptor antagonist, a central nervous system stimulant and an antineoplastic agent. It is a triazoloquinazoline, an organochlorine compound, a member of furans, a biaryl, an aromatic amine and a primary amino compound.
The molecule [H][C@@]1(CO[C@H](OC)[C@H](Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c3ccccc3)c3ccc(OC)cc3)c2)O1)[C@H](O)CO [H][C@@]1(CO[C@H](OC)[C@H](Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c3ccccc3)c3ccc(OC)cc3)c2)O1)[C@H](O)CO is 2'''-episilvestrol. It has the role of metabolite . It is also related to or classified as flavagline .
The molecule Cc1c(CCC([O-])=O)c2C=c3c(\C=C\C([O-])=O)c(C)c4=CC5=[N+]6C(=CC7=[N+]8C(=Cc1n2[Fe--]68n34)C(=O)[C@]7(C)CC([O-])=O)C(=O)[C@]5(C)CC([O-])=O Cc1c(CCC([O-])=O)c2C=c3c(\C=C\C([O-])=O)c(C)c4=CC5=[N+]6C(=CC7=[N+]8C(=Cc1n2[Fe--]68n34)C(=O)[C@]7(C)CC([O-])=O)C(=O)[C@]5(C)CC([O-])=O is A cyclic tetrapyrrole anion arising from deprotonation of the four carboxy groups of ferroheme d1; major species at pH 7.3. It is also related to or classified as tetracarboxylic acid anion , cyclic tetrapyrrole anion .
The molecule [O-]C(C(C(=O)[O-])CC)=O [O-]C(C(C(=O)[O-])CC)=O is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of ethylmalonic acid.  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as ethylmalonate .
The molecule C=1C=CSC1[C@H](O)C#N C=1C=CSC1[C@H](O)C#N is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/10.1016/0040-4020(96)00354-7). It is also related to or classified as cyanohydrin  .
The molecule C[C@H](CCC(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C is an oxysterol that is cholesterol which is substituted by a hydroxy group at position 24. It is a 24-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
The molecule CCCC(=O)c1c(O)c(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)CCC)c2O)c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c1O CCCC(=O)c1c(O)c(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)CCC)c2O)c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c1O is Yungensin G. It has the role of metabolite . It is also related to or classified as 1-benzopyran .
The molecule CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O is dexibuprofen. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It is also related to or classified as ibuprofen  .
The molecule C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C is a cholanic acid conjugate anion that is the conjugate base of tauro-beta-muricholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3. It has a role as a rat metabolite and a human metabolite. It is a cholanic acid conjugate anion and an organosulfonate oxoanion. It is a conjugate base of a tauro-beta-muricholic acid.
The molecule C([C@@H](C(=O)O)O)O is an optically active form of glyceric acid having L-configuration. It is a glyceric acid and a (2S)-2-hydroxy monocarboxylic acid. It is an enantiomer of a D-glyceric acid.
The molecule C[C@H]1C[C@@]2(OC(C)=O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1O C[C@H]1C[C@@]2(OC(C)=O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1O is A  lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as lathyrane diterpenoid .
The molecule CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O is a marmesin with R-configuration. It has a role as a plant metabolite, a rat metabolite and a xenobiotic metabolite. It is an enantiomer of a (+)-marmesin.
The molecule C[C@H]1C[C@@]2(O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(C)=O C[C@H]1C[C@@]2(O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(C)=O is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as lathyrane diterpenoid .
The molecule C1=NC2=C(N1)C(=S)N=C(N2)N is a 2-aminopurine that is the 6-thiono derivative of 2-amino-1,9-dihydro-6H-purine. Incorporates into DNA and inhibits synthesis. Used in the treatment of leukaemia. It has a role as an antineoplastic agent, an antimetabolite and an anticoronaviral agent.
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO is A 3-acyl-sn-glycerol in which the acyl group is specified as palmitoyl (hexadecanoyl). It has the role of metabolite . It is also related to or classified as 3-acyl-sn-glycerol  . It is also related to or classified as 1-monopalmitoylglycerol  .
The molecule C[C@H]1C[C@@]2(OC(C)=O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(C)=O C[C@H]1C[C@@]2(OC(C)=O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(C)=O is A  lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as lathyrane diterpenoid .
The molecule C1(=C(NC(=O)N1)O)NC(=O)N is an imidazolidinone that is imidazolin-2-one substituted at positions 4 and 5 by hydroxy and ureido groups respectively. It is a member of ureas and an imidazolidinone. It derives from a hydantoin. It is a tautomer of an allantoin.
The molecule CN1CCCC(=O)N(C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C CN1CCCC(=O)N(C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C is LSM-41246. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CN=CC=C4 CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CN=CC=C4 is (6S,7S,8S)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(O)=O CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(O)=O is A dipeptide formed from L-isoleucine and L-leucine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule [H][C@]12C[C@H](O)[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3(C1)C(=O)[C@@H]2COC [H][C@]12C[C@H](O)[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3(C1)C(=O)[C@@H]2COC is Adenolin E. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .
The molecule C1=CC(=C(C=C1/C=C\\C(=O)OC(C(CC(=O)[O-])C(=O)[O-])C(=O)[O-])O)O is tricarboxylate anion of 2-caffeoylisocitric acid; major species at pH 7.3. It is a conjugate base of a 2-caffeoylisocitric acid.
The molecule [Li+].[Li+].[Li+].O.O.O.O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O [Li+].[Li+].[Li+].O.O.O.O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O is A hydrate that is the tetrahydrate form of lithium citrate. It is used as a source of lithium for the treatment of anxiety disorders, bipolar disorder, and depression. It has the role of antidepressant . It is also related to or classified as hydrate .
The molecule [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO is A branched amino tetrasaccharide comprising a chain of alpha-N-acetylneuraminyl, N-acetyl-beta-D-glucosaminyl and beta-D-galactose residues linked sequentially (2->6) and (1->3), to the N-acetyl-beta-D-glucosaminyl residue of which is also attached via a beta(1->3) linkage a futher D-galactosyl residue. A 5-aminopentyl linker may be attached to the oxygen at position 1 of the galactose residue. It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .
The molecule [H][C@]12C[C@@H](O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)C2=C [H][C@]12C[C@@H](O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)C2=C is Longikaurin D. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .
The molecule CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O is a hexosamine that is D-glucitol in which the hydroxy group at position 1 is substituted by the nitrogen of a methylamino group. A crystalline base, it is used in preparing salts of certain acids for use as diagnostic radiopaque media, while its antimonate is used as an antiprotozoal in the treatment of leishmaniasis. It is a hexosamine and a secondary amino compound.
The molecule CCCC/C=C/C(=O)OCC is the fatty acid ethyl ester of 2-heptenoic acid. It has a role as a metabolite. It derives from a 2-heptenoic acid.
The molecule [H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)C2=C [H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)C2=C is Longikaurin F. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .
The molecule C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C3COC=CC3=C(C4=CC=CC=C42)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O is a naphthopyran that is 1H-naphtho[2,3-c]pyran-5,10-diol in which the hydroxy group at position 5 (furthest from the pyran oxygen) has been converted to the corresponding beta-D-glucoside, while that at position 10 has been converted to the corresponding 6-deoxy-beta-D-glucopyranoside (beta-D-quinovoside). It was isolated from the flowered aerial parts of the annual plant Mitracarpus scaber. It has a role as an anti-inflammatory agent and a plant metabolite. It is a naphthopyran and a beta-D-glucoside.
The molecule C\C(=C/c1ccc(cc1)C(O)=O)c1ccc2c(c1)C(C)(C)CCC2(C)C C\C(=C/c1ccc(cc1)C(O)=O)c1ccc2c(c1)C(C)(C)CCC2(C)C is A  retinoid that consists of benzoic acid substituted at position 4 by a 2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl group. It is a synthetic retinoid that acts as a selective agonist for the retinoic acid receptors (RAR). It has the role of antineoplastic agent . It has the role of teratogenic agent . It has the role of retinoic acid receptor agonist .   It is also related to or classified as retinoid  . It is also related to or classified as benzoic acids , naphthalenes .
The molecule [H][C@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(O[C@@H]5OC)[C@]3([C@@H]1O)C(=O)C2=C [H][C@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(O[C@@H]5OC)[C@]3([C@@H]1O)C(=O)C2=C is Xerophilusin XII. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .
The molecule CC/C=C\\CC1C(O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O is an EpDPE obtained by formal epoxidation of the 16,17-double bond of docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoate.
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@@]3([C@H](O)C1=C)[C@@H]2O [H][C@@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@@]3([C@H](O)C1=C)[C@@H]2O is Lasiokaurinol. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .
The molecule CCC1=CCC[N@+]23[C@@H]1[C@@]4(CC2)C5=CC=CC=C5NC4=C(C3)C(=O)OC is a methyl ester resulting from the formal condensation of the carboxy group of (5S,12bR,12cS)-7-carboxy-1-ethyl-3,6,8,12c-tetrahydro-4H-5,12b-ethanoindolo[3,2-a]quinolizin-5-ium with methanol. It is an alkaloid ester, a methyl ester, a monoterpenoid indole alkaloid, an organic heteropentacyclic compound and a quaternary ammonium ion.
The molecule COC(=O)C1=CC=C(C=C1)CN2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br COC(=O)C1=CC=C(C=C1)CN2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br is 4-[[(6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4 C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4 is N-[[(3S,9R,10S)-16-benzamido-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5O)[C@]3(C1)C(=O)[C@@H]2COC [H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5O)[C@]3(C1)C(=O)[C@@H]2COC is Nervosanin A. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .
The molecule C(COP(=O)(O)O)[C@@H](C(=O)O)N is the L-enantiomer of O-phosphohomoserine. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an O-phosphonato-L-homoserine(2-).
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CC3 C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CC3 is N-[(3S,9S,10S)-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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]12CC[C@@]3([H])[C@]45[C@@H](O)CCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(O[C@H]5OC)[C@]3([C@@H]1O)C(=O)C2=C [H][C@]12CC[C@@]3([H])[C@]45[C@@H](O)CCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(O[C@H]5OC)[C@]3([C@@H]1O)C(=O)C2=C is Rabdoternin E. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .
The molecule C(=C/C(=O)[O-])\\C=C/C(=O)[O-] is a muconate that is the dianion obtained by the deprotonation of both the carboxy groups of cis,trans-muconic acid. It has a role as a human xenobiotic metabolite. It is a muconate and a dicarboxylic acid dianion. It is a conjugate base of a cis,trans-muconic acid.
The molecule [H][C@@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5=O)[C@@]3([C@H](O)C1=C)[C@@H]2O [H][C@@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5=O)[C@@]3([C@H](O)C1=C)[C@@H]2O is Rabdoternin A. It has the role of metabolite . It is also related to or classified as diterpene lactone .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=O)CC(=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 (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-CoA(4-).
The molecule N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O is A phytochelatin that is a nonapeptide consisting of 4 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus. It is also related to or classified as oligopeptide  . It is also related to or classified as phytochelatin .
The molecule CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are palmitoyl and stearoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and a hexadecanoic acid.
The molecule [H][C@]12C[C@]3([H])OC(C)(C)O[C@@]4([H])CCC(C)(C)[C@@]5([H])[C@H](O)[C@@]6(O)OC[C@@]45[C@@]3([H])[C@@]6(C1)C(=O)C2=C [H][C@]12C[C@]3([H])OC(C)(C)O[C@@]4([H])CCC(C)(C)[C@@]5([H])[C@H](O)[C@@]6(O)OC[C@@]45[C@@]3([H])[C@@]6(C1)C(=O)C2=C is Lasiodonin acetonide. It has the role of metabolite . It is also related to or classified as oxacycle .
The molecule C1=CC(=CC=C1C(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O is a benzoate resulting from the removal of a proton from the carboxylic acid group of 4-(beta-D-glucosyloxy)benzoic acid. It is a conjugate base of a 4-(beta-D-glucosyloxy)benzoic acid.
The molecule O.[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O O.[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O is A hydrate that is the monohydrate form of potassium citrate. It has the role of diuretic . It is also related to or classified as hydrate .
The molecule C(=O)([C@@H](N)CC1=CC=CC=C1)N[C@H](C(=O)O)CC(C)C C(=O)([C@@H](N)CC1=CC=CC=C1)N[C@H](C(=O)O)CC(C)C is A dipeptide obtained by formal condensation of the carboxy group of L-phenylalanine with the amino group of L-leucine. It has the role of plant metabolite . It is also related to or classified as dipeptide  .
The molecule C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O is an anthocyanidin 3-O-beta-D-sambubioside having pelargonidin as the anthocyanidin component. It has a role as a metabolite. It derives from a pelargonidin.
The molecule [H][C@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3([C@@H]1O)C(=O)C2=C [H][C@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3([C@@H]1O)C(=O)C2=C is Longikaurin A. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)O)O)O)O)O is an oligosaccharide phosphate consisting of beta-D-galactose having 3-O-phosphono-beta-D-glucosyl and alpha-L-rhamnosyl residues attached at positions 4 and 2 respectively. It is an oligosaccharide phosphate and a trisaccharide derivative.
The molecule N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(O)=O N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(O)=O is A phytochelatin that is a heptapeptide consisting of 3 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus. It is also related to or classified as oligopeptide  . It is also related to or classified as phytochelatin .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC is 4-chloro-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .