anonymous041/ChEBI-Augmented huggingface dataset:
The molecule O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=C(C2)Cl)Cl)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=C(C2)Cl)Cl)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O is A glycophytoceramide having a 4-O-[3-(3,4-dichlorophenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC(=O)O)O)O is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 15-hydroxypentadecanoic 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 15-hydroxypentadecanoic acid. It is a conjugate acid of an oscr#26(1-).
The molecule CN(C)C(=N)NC(=O)c1nc(Cl)c(N)nc1N CN(C)C(=N)NC(=O)c1nc(Cl)c(N)nc1N is 6-chloro-3,5-diaminopyrazine-3-carboxamide. It is also related to or classified as organochlorine compound  . It is also related to or classified as pyrazines .
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#36. Its functional parent is oscr#36 . It is a conjugate acid of oscr#36-CoA(4-) . It is also related to or classified as acyl-CoA  .
The molecule C1=C(C(=C(C(=C1SC[C@@H](C(=O)O)N)O)O)SC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N is an L-tyrosine derivative that is L-DOPA in which the hydrogens at positions 2 and 5 on the phenyl ring are replaced by cysteinyl groups. Found in the urine of patients with melanoma. It has a role as a human urinary metabolite. It is a S-conjugate, a S-organyl-L-cysteine, a L-tyrosine derivative, a tricarboxylic acid, a triamine, an aryl sulfide and a member of catechols. It derives from a L-dopa.
The molecule CCCCC\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO CCCCC\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO is A monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 9(S)-HPODE. It is also related to or classified as 9-HPODE(1-)  .  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as HPODE(1-) .
The molecule CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C is a trihydroxyflavanone that is (2S)-flavanone substituted by a lavandulyl group at position 8, hydroxy groups at positions 5, 7 and 4' and a methoxy group at position 2'. Isolated from the roots of Sophora flavescens and Sophora leachiana, it exhibits antineoplastic and antimalarial activity. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a monomethoxyflavanone, a trihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
The molecule [H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])[C@H](C)CC1=C2CCC(=O)C1 [H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])[C@H](C)CC1=C2CCC(=O)C1 is estran-3-one with a double bond between positions 5 and 10, and bearing both an ethynyl group and a hydroxy group at position 17 (R-configuration). A synthetic steroid hormone drug which acts as an agonist at all five type I steroid hormone receptors, it is used in the prevention of postmenopausal osteoporosis and for treatment of endometriosis. It has the role of bone density conservation agent . It has the role of hormone agonist . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as terminal acetylenic compound  .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C is 1-[[(3S,9S,10S)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C([O-])[C@@H](NC(CCC[NH3+])=O)CCCC[NH3+] O=C([O-])[C@@H](NC(CCC[NH3+])=O)CCCC[NH3+] is major species at pH 7.3. It is also related to or classified as dipeptide  .
The molecule CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4C CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4C is (6S,7R,8R)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-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=C\C=C(C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C CC(\C=C\C=C(C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C is A carotenone that consists of beta,beta-carotene bearing two oxo substituents at positions 4 and 4'. It has the role of biological pigment . It has the role of fungal metabolite . It has the role of Escherichia coli metabolite . It has the role of food colouring . It is also related to or classified as carotenone .
The molecule O=C(O[C@@H]1OC[C@@H](O)[C@H](C1OC(=O)CCCCCCCCCCCCC(C)C)O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)\C)/C)/C)/C O=C(O[C@@H]1OC[C@@H](O)[C@H](C1OC(=O)CCCCCCCCCCCCC(C)C)O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)\C)/C)/C)/C is Diapolycopenedioic acid xylosyl ester C. It is also related to or classified as triterpenoid  .
The molecule C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)(O)O)O is a deoxyinosine phosphate that is 5'-inosinic acid in which the hydroxy group at position 2' by a hydrogen atom. It has a role as an Escherichia coli metabolite, a human metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is a purine 2'-deoxyribonucleoside 5'-monophosphate and a deoxyinosine phosphate. It derives from an IMP. It is a conjugate acid of a 2'-deoxyinosine 5'-phosphate(2-).
The molecule O=C(O)C(N)CC=1C=CC=C(OC)C1 O=C(O)C(N)CC=1C=CC=C(OC)C1 is A phenylalanine derivative that is phenylalanine substituted by a methoxy group at position 3 of the phenyl ring. It is also related to or classified as monomethoxybenzene , phenylalanine derivative .
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCC([O-])=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCC([O-])=O is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#36, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .
The molecule CC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O is a member of the class of resolvins that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid carrying two hydroxy substituents at positions 5 and 18 (the 5S,18R stereoisomer). It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a rat metabolite. It is a resolvin, a diol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin E2(1-).
The molecule Cl[C@@]12C(=O)C3=C(O)C4=C5OCC(C4)=CCCC(=CC[C@]1(OC(C)(C)[C@@H](C2)Cl)C(=O)C3=C5)C Cl[C@@]12C(=O)C3=C(O)C4=C5OCC(C4)=CCCC(=CC[C@]1(OC(C)(C)[C@@H](C2)Cl)C(=O)C3=C5)C is Napyradiomycin SR. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO is A tetrasaccharide consisting of three beta-D-galactopyranosyl residues and a D-glucopyranosyl residue joined in sequence by three (1->4) glycosidic bonds. Its functional parent is beta-(1->4)-galactotriose . Its functional parent is beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp . It is also related to or classified as tetrasaccharide  .
The molecule CCCCCCCCCCCCCCCC(=O)CN is a sphingoid which is the 1-deoxymethylated derivative of 3-dehydrosphinganine. It derives from a 3-dehydrosphinganine. It is a conjugate base of a 1-deoxymethyl-3-dehydrosphinganine(1+).
The molecule N=C=[Se] N=C=[Se] is isoselenocyanic acid. It is a conjugate acid of selenocyanate . It is also related to or classified as hydracid  . It is also related to or classified as one-carbon compound .
The molecule O=C1N[C@](O)(C(OC)=N[C@@]1(OC)C(C)C)[C@H](O)C2=CC=CC=C2 O=C1N[C@](O)(C(OC)=N[C@@]1(OC)C(C)C)[C@H](O)C2=CC=CC=C2 is Terezine C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C is N-[(5S,6S,9R)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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 [NH3+][C@H](Cc1ccccc1)C(O)=O [NH3+][C@H](Cc1ccccc1)C(O)=O is an optically active form of phenylalaninium having D-configuration. It is a conjugate acid of D-phenylalanine . It is also related to or classified as phenylalaninium  .
The molecule O=C([O-])[C@@H](NC(CCC[NH3+])=O)CCCNC(=[NH2+])N O=C([O-])[C@@H](NC(CCC[NH3+])=O)CCCNC(=[NH2+])N is major species at pH 7.3. It is also related to or classified as dipeptide  .
The molecule O=C1C2=C(O)C3=C(OC)C=C(OC)C=C3C=C2O[C@H]([C@@H]1C)C O=C1C2=C(O)C3=C(OC)C=C(OC)C=C3C=C2O[C@H]([C@@H]1C)C is (2S,3S)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-4H-2,3-dihydronaphtho[2,3-b]pyran-4-one. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule OC(=O)c1ccc2ccccc2c1 OC(=O)c1ccc2ccccc2c1 is A naphthoic acid that is naphthalene carrying a carboxy group at position 2. It has the role of mouse metabolite . It has the role of xenobiotic metabolite . It is a conjugate acid of 2-naphthoate . It is also related to or classified as naphthoic acid .
The molecule C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O is a piperidine alkaloid comprising the 14,15,16,17-tetradehydro derivative of veratraman having two hydroxy groups at the 3- and 23-positions. It derives from a hydride of a veratraman.
The molecule CN(C)CCNC(=O)CCC1=[N+]2C(C=C1)=Cc1c(C)cc(C)n1[B-]2(F)F CN(C)CCNC(=O)CCC1=[N+]2C(C=C1)=Cc1c(C)cc(C)n1[B-]2(F)F is DND-26 dye. It has the role of fluorochrome . It is also related to or classified as BODIPY dye .
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#35-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .
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)O)NC(=O)C)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
The molecule C\C=C/CCC1CCCC(=O)O1 C\C=C/CCC1CCCC(=O)O1 is A jasmolactone in which the double bond adopts a cis-configuration. It is also related to or classified as jasmolactone  .
The molecule C[C@H](CCCC(C)C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O is a 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholest-8(14)-ene having an additional oxo group at the 15-position. It is a 3beta-hydroxy steroid and a 15-oxo steroid.
The molecule CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=C3)C)OC)C CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=C3)C)OC)C is 1-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(=O)(N[C@@H](CCCNC(=[NH2+])N)C(=O)[O-])CC[NH3+] C(=O)(N[C@@H](CCCNC(=[NH2+])N)C(=O)[O-])CC[NH3+] is A peptide cation that is the conjugate acid of beta-alanyl-L-arginine, arising from the deprotonation of the carboxy group and protonation of both the primary amino and guanidino groups; major species at pH 7.3. It is a conjugate acid of beta-alanyl-L-arginine . It is also related to or classified as peptide cation .
The molecule O(C[C@@H]([C@@H]([C@H](C([O-])=O)O)O)O)P([O-])(=O)[O-] O(C[C@@H]([C@@H]([C@H](C([O-])=O)O)O)O)P([O-])(=O)[O-] is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 5-phospho-L-arabinonic acid. Major microspecies at pH 7.3. It is also related to or classified as 4-hydroxy monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion .
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)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)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C is 1-[(4S,7R,8S)-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-cyclohexylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C1OC(NC(=O)CCCCC)=C(C)C([C@H]2N1CCC2)=O O=C1OC(NC(=O)CCCCC)=C(C)C([C@H]2N1CCC2)=O is Cyclocarbamide B. It is also related to or classified as organonitrogen heterocyclic compound , organosulfur heterocyclic compound .
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC is 1-(4-fluorophenyl)-3-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O is a trimethoxyflavone that is 6-hydroxyluteolin in which the phenolic hydogens at positions 4', 6 and 7 have been replaced by methyl groups. It has a role as a Brassica napus metabolite, an apoptosis inducer, a vasodilator agent, a calcium channel blocker, an anti-inflammatory agent, a P450 inhibitor and an antineoplastic agent. It is a dihydroxyflavone, a trimethoxyflavone and a polyphenol. It derives from a 6-hydroxyluteolin.
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#35. Its functional parent is oscr#35 . It is a conjugate acid of oscr#35-CoA(4-) . It is also related to or classified as acyl-CoA  .
The molecule CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3[O-])O is a phenolate anion that is the conjugate base of nataloe-emodin, obtained by deprotonation of the phenolic hydroxy group at position 2. Major species at pH 7.3. It is a conjugate base of a nataloe-emodin.
The molecule O=C1C2=C(O)C3=C(OC)C=C(OC)C=C3C=C2O[C@H]([C@H]1C)C O=C1C2=C(O)C3=C(OC)C=C(OC)C=C3C=C2O[C@H]([C@H]1C)C is (2S,3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2,3-dihydro-4H-naphtho[2,3-b]-pyran-4-one. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C(CCN)CN is a four-carbon alkane-alpha,omega-diamine. It is obtained by the breakdown of amino acids and is responsible for the foul odour of putrefying flesh. It has a role as a fundamental metabolite and an antioxidant. It is a conjugate base of a 1,4-butanediammonium.
The molecule CCCCCCCC/C=C\\CCCCCCCCCCC(C(=O)O)O is a 2-hydroxy fatty acid that is erucic acid which is substituted by a hydroxy group at position 2. It has a role as a plant metabolite. It is a 2-hydroxy fatty acid, a hydroxy monounsaturated fatty acid and a long-chain fatty acid. It derives from an erucic acid. It is a conjugate acid of a 2-hydroxyerucate.
The molecule C(C(CCCCCCCC(O)=O)O)(/C=C/C(CCCCC)O)O C(C(CCCCCCCC(O)=O)O)(/C=C/C(CCCCC)O)O is A TriHOME that is (11E)-octadec-11-enoic acid in which the three hydroxy substituents are located at positions 9, 10 and 13. It has the role of human blood serum metabolite .   It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain fatty acid , TriHOME , monounsaturated fatty acid .
The molecule O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)F)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)F)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O is A glycophytoceramide having a 4-O-[3-(4-fluorophenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .
The molecule Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1 Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1 is A derivative of folic acid in which the pteridine ring is fully reduced; it is the parent compound of a variety of coenzymes that serve as carriers of one-carbon groups in metabolic reactions. It has the role of cofactor . It is a conjugate acid of (6S)-5,6,7,8-tetrahydrofolate(2-) . It is also related to or classified as 5,6,7,8-tetrahydrofolic acid  .
The molecule O[C@H]1[C@@H]([C@H]([C@@H](OC1)O[C@H]2[C@@H]([C@H](C(OC2)=O)O)O)O)O O[C@H]1[C@@H]([C@H]([C@@H](OC1)O[C@H]2[C@@H]([C@H](C(OC2)=O)O)O)O)O is D-xylobiono-1,5-lactone. Its functional parent is D-xylono-1,5-lactone . It is also related to or classified as disaccharide  .
The molecule C(=O)([C@@H](NC(=O)[C@@H](NC(=O)C)CC1=CC=C(C=C1)O)C(C)C)N[C@H](C(=O)N[C@H](C(=O)NC=2C=C3OC(C=C(C3=CC2)C(F)(F)F)=O)CC(=O)O)C C(=O)([C@@H](NC(=O)[C@@H](NC(=O)C)CC1=CC=C(C=C1)O)C(C)C)N[C@H](C(=O)N[C@H](C(=O)NC=2C=C3OC(C=C(C3=CC2)C(F)(F)F)=O)CC(=O)O)C is A tetrapeptide obtained by formal condensation of the C-terminal carboxy group of Ac-Tyr-Val-Ala-Asp with the amino group of 7-amino-4-trifluoromethylcoumarin. It has the role of protease inhibitor . Its functional parent is 7-amino-4-(trifluoromethyl)coumarin .   It is also related to or classified as organofluorine compound  . It is also related to or classified as tetrapeptide  . It is also related to or classified as acetamides , coumarins .
The molecule C1=C[C@@H]([C@@H](C(=C1)CCC(=O)[O-])O)O is the anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid. It is a conjugate base of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid. It is an enantiomer of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate.
The molecule C[C@H]1\C=C\C=C(C)/C(=O)NC2=CC(=O)C3=C(C(O)C(C)C(O)=C3C(=O)\C(C)=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O C[C@H]1\C=C\C=C(C)/C(=O)NC2=CC(=O)C3=C(C(O)C(C)C(O)=C3C(=O)\C(C)=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O is A 26-membered macrocylic polyketide incorporating a quinone ring as well as lactam and enone functionality. An intermediate in the biosynthesis of rifamycin. It has the role of metabolite . It is also related to or classified as lactam  .  It is also related to or classified as polyketide  . It is also related to or classified as macrocycle  . It is also related to or classified as enone  . It is also related to or classified as p-quinones .
The molecule OCCN1CCN(CC\C=C2\C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1 OCCN1CCN(CC\C=C2\C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1 is A flupenthixol in which the double bond adopts a cis-configuration. It has the role of dopaminergic antagonist . It is also related to or classified as flupenthixol  .
The molecule CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)Cl)OC is an ethyl ester resulting from the formal condensation of the carboxy group of chlorimuron with ethanol. A proherbicide for chloimuron, it is used as herbicide for the control of broad-leaved weeds in peanuts, soya beans, and other crops. It has a role as a proherbicide, an EC 2.2.1.6 (acetolactate synthase) inhibitor and an agrochemical. It is a sulfamoylbenzoate, a N-sulfonylurea, an aromatic ether, an ethyl ester, an organochlorine pesticide and a member of pyrimidines. It derives from a chlorimuron.
The molecule S1CNC=2C(=O)OCC2C1 S1CNC=2C(=O)OCC2C1 is AC107. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC/C=C/C([O-])=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC/C=C/C([O-])=O is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#35, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .
The molecule C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)OCC(=O)O is a steroid acid comprising (20S)-20-hydroxypregn-4-en-3-one having a carboxymethyl group attached to the 20-hydroxy function. It is a steroid acid, a 3-oxo-Delta(4) steroid and a monocarboxylic acid.
The molecule C([C@@H](C1=CC(=C(C=C1)O)O)O)(=O)[O-] C([C@@H](C1=CC(=C(C=C1)O)O)O)(=O)[O-] is major microspecies at pH 7.3 of (R)-3,4-dihydroxymandelate. It is also related to or classified as 3,4-dihydroxymandelate  .
The molecule O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]1O)CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]1O)CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO is an amino disaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. Its functional parent is N-acetyl-alpha-D-galactosamine .   It is also related to or classified as beta-D-glucoside  . It is also related to or classified as acetamides , amino disaccharide .