The molecule <smiles>CN1C(=O)C2=C(N=CN2)N(C1=O)CCC</smiles> <smiles>CN1C(=O)C2=C(N=CN2)N(C1=O)CCC</smiles> is an oxopurine that is 1-methyl-7H-xanthine in which the hydrogen attached to the nitrogen at position 3 has been replaced by a propyl group. It has the role of bronchodilator agent . Its functional parent is enprofylline . Its functional parent is 1-methyl-7H-xanthine . It is also related to or classified as oxopurine .


The molecule <smiles>[C@]12([C@]([C@]3([C@@]([C@@]4([C@@](CC3)([C@](CC4)([C@@H](CC[C@H]([C@H]([C@H](CO[C@@H]5[C@]([C@H]([C@@H]([C@H]5N)O)O)(CO)O)O)O)O)C)[H])[H])C)(CC1)[H])C)(CC[C@@]6([C@@]2(CCCC6(C)C)C)[H])C)[H]</smiles> <smiles>[C@]12([C@]([C@]3([C@@]([C@@]4([C@@](CC3)([C@](CC4)([C@@H](CC[C@H]([C@H]([C@H](CO[C@@H]5[C@]([C@H]([C@@H]([C@H]5N)O)O)(CO)O)O)O)O)C)[H])[H])C)(CC1)[H])C)(CC[C@@]6([C@@]2(CCCC6(C)C)C)[H])C)[H]</smiles> is A hopanoid that is isolated from Burkholderia cenocepacia and Methylobacterium organophilum. It has the role of bacterial metabolite . Its functional parent is bacteriohopane-32,33,34,35-tetrol . It is also related to or classified as hopanoid  . It is also related to or classified as amino cyclitol .


The molecule <smiles>CNc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1</smiles> <smiles>CNc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1</smiles> is 2-[4'-(Methylamino)phenyl]quinazolin-4(3H)-one. It has the role of metabolite . It is also related to or classified as quinazolines .


The molecule <smiles>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)CC3=CC4=C(C=C3)OCO4</smiles> <smiles>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)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3R,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-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-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C</smiles> is the (1S,2R)-(+)-diastereoisomer of propoxyphene. It has a role as an opioid analgesic and a mu-opioid receptor agonist. It is an enantiomer of a levopropoxyphene.


The molecule <smiles>C[C@@H]1[C@@H]2CC[C@]([C@@H](C2)OC1=O)(C)O</smiles> is an organic heterobicyclic compound that is 2-oxabicyclo[3.3.1]nonan-3-one which has been substituted by an oxo group at position 3, methyl groups at positions 4 and 8, and by a hydroxy group at position 8 (the 1R,4R,5R,8S stereoisomer). Isolated from the plant endophytic fungus Pestalotiopsis foedan. It has a role as an antifungal agent and a fungal metabolite. It is a monoterpene, an organic heterobicyclic compound, a tertiary alcohol, a monoterpenoid and a delta-lactone.


The molecule <smiles>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)CN(C)C</smiles> <smiles>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)CN(C)C</smiles> is 1-[(3S,9R,10R)-9-[(dimethylamino)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]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1\C=C\C=C/C(=O)NC2=C(C)C(=O)c3c4[C@H](O)[C@](C)(O\C=C\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)Oc4c(C)c(O)c3C2=O</smiles> <smiles>C[C@H]1\C=C\C=C/C(=O)NC2=C(C)C(=O)c3c4[C@H](O)[C@](C)(O\C=C\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)Oc4c(C)c(O)c3C2=O</smiles> is Chaxamycin D, rel-. It has the role of metabolite . It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC[C@@]1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@@]1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion that is the dianion of beta-D-fructofuranose 6-phosphate arising from deprotonation of the phosphate OH groups. It has the role of fundamental metabolite . Its functional parent is beta-D-fructofuranose . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3R,9S,10R)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-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-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C=C/[C@@H]([C@@H](/C=C/C1=C(C(=CC=C1)O)C=O)O)O</smiles> is a benzaldehyde that is salicylaldehyde which is substituted at position 6 by a (3R,4S,5E)-3,4-dihydroxyhepta-1,5-dien-1-yl group. It is a phytotoxic metabolite, isolated from the rice blast fungi Magnaporthe oryzae and Magnaporthe grisea. It has a role as a fungal metabolite. It is a heptaketide, a triol, a secondary allylic alcohol, a homoallylic alcohol, a member of benzaldehydes and a member of phenols.


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O</smiles> is an aryl phosphate resulting from the mono-esterification of phosphoric acid with 4-nitrophenol. It has a role as a mouse metabolite. It derives from a 4-nitrophenol. It is a conjugate acid of a 4-nitrophenyl phosphate(2-).


The molecule <smiles>C[C@H]1\C=C\C=C/C(=O)NC2=C(C)C(=O)c3c(C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)c(O)c(C)c(O)c3C2=O</smiles> <smiles>C[C@H]1\C=C\C=C/C(=O)NC2=C(C)C(=O)c3c(C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)c(O)c(C)c(O)c3C2=O</smiles> is Chaxamycin C, rel-. It has the role of metabolite . It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C12=C(C)C3=[N+]4C(=CC5=[N+]6C(=C(C7=[N+]8[C@@]([C@@]9(N1[Co-4]864[N+]=%10C%11=CC=C(C=C%11N(C%10)[C@@H]%12[C@@H]([C@@H]([C@H](O%12)CO)OP(O[C@@H](CNC(CC[C@@]2([C@H]9CC(=O)N)C)=O)C)(=O)[O-])O)OC)[H])([C@]([C@@H]7CCC(N)=O)(CC(=O)N)C)C)C)[C@@]([C@@H]5CCC(=O)N)(C)CC(N)=O)C([C@@H]3CCC(=O)N)(C)C</smiles> <smiles>C12=C(C)C3=[N+]4C(=CC5=[N+]6C(=C(C7=[N+]8[C@@]([C@@]9(N1[Co-4]864[N+]=%10C%11=CC=C(C=C%11N(C%10)[C@@H]%12[C@@H]([C@@H]([C@H](O%12)CO)OP(O[C@@H](CNC(CC[C@@]2([C@H]9CC(=O)N)C)=O)C)(=O)[O-])O)OC)[H])([C@]([C@@H]7CCC(N)=O)(CC(=O)N)C)C)C)[C@@]([C@@H]5CCC(=O)N)(C)CC(N)=O)C([C@@H]3CCC(=O)N)(C)C</smiles> is 5-methoxybenzimidazolylcob(I)amide(1-). It is also related to or classified as corrinoid  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=CC(=C(C=C5)OCCO)OCCO)O)O)O)O)O)O</smiles> <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=CC(=C(C=C5)OCCO)OCCO)O)O)O)O)O)O</smiles> is 2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a stilbenoid that is piceatannol substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite, an antioxidant and an antineoplastic agent. It is a polyphenol, a stilbenoid, a beta-D-glucoside and a monosaccharide derivative. It derives from a piceatannol.


The molecule <smiles>CC(C)[C@]1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)[O-])C</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazapyr. It is a conjugate base of a (S)-imazapyr. It is an enantiomer of a (R)-imazapyr(1-).


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1\C=C\C=C/C(=O)NC2=C(C)C(=O)c3c(cc(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</smiles> <smiles>C[C@H]1\C=C\C=C/C(=O)NC2=C(C)C(=O)c3c(cc(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</smiles> is Chaxamycin B, rel-. It has the role of metabolite . It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O</smiles> is a glycosyloxyisoflavone that is genistein substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group at position 7. It has a role as a plant metabolite. It is a disaccharide derivative, a gentiobioside, a glycosyloxyisoflavone and a hydroxyisoflavone. It derives from a genistein.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC</smiles> is a diacylglycerol 34:0 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and octadecanoyl respectively. It is a 1,2-diacyl-sn-glycerol and a DG(18:0/16:0). It derives from a hexadecanoic acid and an octadecanoic acid.


The molecule <smiles>C[C@H]1\C=C\C=C/C(=O)NC2=C(C)C(=O)c3c(C(=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)c(O)c(C)c(O)c3C2=O</smiles> <smiles>C[C@H]1\C=C\C=C/C(=O)NC2=C(C)C(=O)c3c(C(=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)c(O)c(C)c(O)c3C2=O</smiles> is Chaxamycin A, rel-. It has the role of metabolite . It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is 1-[(3R,9R,10S)-12-[(2R)-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]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=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</smiles> is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of heptadecanoic acid, It has a role as a metabolite. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a heptadecanoic acid. It is a conjugate acid of a heptadecanoyl-CoA(4-).


The molecule <smiles>C[C@@H]1[C@H]2[C@@H](CC3=C1C(=O)C[C@@]4([C@H]3C[C@]5([C@H]4CC[C@@H]6C(=C5)C=CC(=O)OC6(C)C)O)C)C=C(C(=O)O2)C</smiles> is a hexacyclic triterpenoid isolated from the leaves and stems of Kadsura longipedunculata and has been found to exhibit cytotoxicity aganist human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a hexacyclic triterpenoid, a terpene lactone, a tertiary alcohol and an enone.


The molecule <smiles>[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CC[C@@H](O)[C@@]2(C)CO</smiles> <smiles>[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CC[C@@H](O)[C@@]2(C)CO</smiles> is 14-Deoxy-11,12-didehydroandrographolide. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H](C1O)NC(C)=O)O[C@H]2[C@@H]([C@H](C=C(O2)C([O-])=O)O)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@H](C1O)NC(C)=O)O[C@H]2[C@@H]([C@H](C=C(O2)C([O-])=O)O)O)O)CO</smiles> is A monocarboxylic acid anion obtained by deprotonation of the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-D-GlcpNAc; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>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)CCCN(C)C</smiles> <smiles>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)CCCN(C)C</smiles> is N-[(3S,9S,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-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-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCC[C@H](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</smiles> is a (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methylpentadecanoic acid. It is a long-chain fatty acyl-CoA, a (2S)-2-methylacyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2S)-2-methylpentadecanoyl-CoA(4-).


The molecule <smiles>CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)O</smiles> is an aromatic ketone that is thiophene substituted at C-2 by a 4-(1-carboxyethyl)benzoyl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antirheumatic drug, a peripheral nervous system drug and a drug allergen. It is a member of thiophenes, a monocarboxylic acid and an aromatic ketone.


The molecule <smiles>[H]C1[C@@H](O)[C@@H](O)CO[C@@]1([H])O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)\C=C\c2ccc(O)c(OC)c2)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H]C1[C@@H](O)[C@@H](O)CO[C@@]1([H])O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)\C=C\c2ccc(O)c(OC)c2)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Helioside C. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


The molecule <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is trianion of UDP-alpha-D-galacturonate arising from deprotonation of carboxy and diphosphate groups. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C=12C(=C(N=CN1)N[C@H]3CN(CC3)CC=4C=CC=CC4)C(=C(S2)C)C</smiles> <smiles>C=12C(=C(N=CN1)N[C@H]3CN(CC3)CC=4C=CC=CC4)C(=C(S2)C)C</smiles> is an N-(1-benzylpyrrolidin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine in which the chiral centre has R configuration. Both enantiomers act as fatty acid synthase inhibitors, although the (S)-enantiomer was found to be more than 4 times as active as the (R)-enantiomer. It has the role of fatty acid synthesis inhibitor . It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor . It is also related to or classified as N-(1-benzylpyrrolidin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine  .


The molecule <smiles>CCCCCCCCCCNCCN[C@]1(C[C@@H](O[C@H]([C@H]1O)C)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C(=C(C=C9[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)CNCP(=O)(O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)C</smiles> is a glycopeptide that is vancomycin substituted at position N-3'' by a 2-(decylamino)ethyl group and at position C-29 by a (phosphonomethyl)aminomethyl group. Used as its hydrochloride salt for treatment of adults with complicated skin and skin structure infections caused by bacteria. It has a role as an antibacterial drug and an antimicrobial agent. It derives from a vancomycin.


The molecule <smiles>N(=O)[O-]</smiles> is the nitrogen oxoanion formed by loss of a proton from nitrous acid. It has a role as a human metabolite. It is a nitrogen oxoanion, a member of reactive nitrogen species and a monovalent inorganic anion. It is a conjugate base of a nitrous acid.


The molecule <smiles>[H]C1[C@@H](O)[C@@H](O)CO[C@@]1([H])O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O[C@]1([H])O[C@H](COC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H]C1[C@@H](O)[C@@H](O)CO[C@@]1([H])O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O[C@]1([H])O[C@H](COC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Helioside B. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a homoflavonoid glycoside that is ophioglonol attached to a 2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl and beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.


The molecule <smiles>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)NC3=CC=C(C=C3)OC</smiles> <smiles>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)NC3=CC=C(C=C3)OC</smiles> is 1-[[(3R,9R,10S)-16-(dimethylamino)-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]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@H]([C@H](C(=O)CO)O)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of CDP-D-ribulose. Major microspecies at pH 7.3. It is a conjugate base of a CDP-D-ribulose.


The molecule <smiles>C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CS5)NC(=O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H]7CCCN7C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N</smiles> is a ten-membered synthetic oligopeptide consisting of D-Arg, Arg, Pro, Hyp, Gly, Thi, Ser, D-Tic, Oic, and Arg residues joined in sequrence. A bradykinin receptor antagonist used as its acetate salt for the treatment of acute attacks of hereditary angioedema in adult patients. It has a role as a peptidomimetic, a beta-adrenergic antagonist and a bradykinin receptor antagonist.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6R,9S)-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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C1[C@@H](O)[C@@H](O)CO[C@@]1([H])O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H]C1[C@@H](O)[C@@H](O)CO[C@@]1([H])O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Helioside A. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


The molecule <smiles>[C@@]12([C@@H]([C@@H]([C@@]3([C@H]([C@]14[C@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C=5C=CC=CC5)OC([C@H](CCC6=NC=CC=C6C(OC[C@@]3(O4)C)=O)C)=O)(O)C)OC(C)=O)[H])OC(C)=O)OC(=O)C)COC(C)=O</smiles> <smiles>[C@@]12([C@@H]([C@@H]([C@@]3([C@H]([C@]14[C@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C=5C=CC=CC5)OC([C@H](CCC6=NC=CC=C6C(OC[C@@]3(O4)C)=O)C)=O)(O)C)OC(C)=O)[H])OC(C)=O)OC(=O)C)COC(C)=O</smiles> is an organic heteropentacyclic compound and pyridine alkaloid with formula C43H49NO18 originally isolated from the roots of Tripterygium wilfordii. It has the role of phytogenic insecticide . It has the role of plant metabolite .    It is also related to or classified as acetate ester  . It is also related to or classified as pyridine alkaloid , benzoate ester , organic heteropentacyclic compound , macrocyclic lactone , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>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)S(=O)(=O)C</smiles> <smiles>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)S(=O)(=O)C</smiles> is N-[[(3S,9S,10R)-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]-N-methylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@H]1[C@H]([C@H]([C@@H](C(O1)OP(=O)(O)O)O)O)O)O</smiles> is a galactose phosphate compound with undefined anomeric stereochemistry having L-configuration and the phosphate group at the 1-position. It has a role as a fundamental metabolite. It derives from a L-galactopyranose. It is a conjugate acid of a L-galactose 1-phosphate(2-).


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)O</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and heptadecanoyl respectively. It derives from a heptadecanoic acid and an oleic acid. It is a conjugate acid of a 1-oleoyl-2-heptadecanoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>[H]C1[C@@H](O)[C@@H](O)CO[C@@]1([H])O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO)[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H]C1[C@@H](O)[C@@H](O)CO[C@@]1([H])O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO)[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is aragoside. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


The molecule <smiles>C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1</smiles> is an ortho- and peri-fused polycyclic arene that consists of a benzene ring fused with a acephenanthrylene ring. It has a role as a mutagen.


The molecule <smiles>CC1C(C2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC=C4O)O)(C)C</smiles> is a member of the class of xanthones that is a tetracyclic compound 1,2-dihydro-6H-furo[2,3-c]xanthen-6-one substituted by hydroxy groups at positions 5 and 10 and methyl groups at positions 1,1 and 2. It has been isolated from Calophyllum pauciflorum and Garcinia vieillardii. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an organic heterotetracyclic compound.


The molecule <smiles>[C@@H]1([C@H](CC([C@@H]1/C=C/[C@H](C/C=C\CC)O)=O)O)C/C=C\CCCC([O-])=O</smiles> <smiles>[C@@H]1([C@H](CC([C@@H]1/C=C/[C@H](C/C=C\CC)O)=O)O)C/C=C\CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl (arachidonoyl). It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-), a phosphatidylinositol 38:4(1-) and a 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO</smiles> is 4-fluoro-N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(O[C@H](COC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@]3([H])O[C@]3(CO)[C@@]12[H]</smiles> <smiles>[H][C@]1(O[C@H](COC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@]3([H])O[C@]3(CO)[C@@]12[H]</smiles> is 6,6'-Di-O-caffeoylcatalpol. It has the role of metabolite . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4</smiles> is N-[(5S,6R,9R)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CCCCCCC1C(O1)CCCCCCCC(=O)[O-])O</smiles> is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 9,10-epoxy-17-hydroxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a 9,10-epoxyoctadecanoate. It is a conjugate base of a 9,10-epoxy-17-hydroxyoctadecanoic acid.


The molecule <smiles>CC/C=C\\C[C@H]1[C@H](CCC1=O)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O</smiles> is a fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA.


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C</smiles> is 1-[(4R,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-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(O[C@H](COC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](O)[C@]3([H])O[C@]3(CO)[C@@]12[H]</smiles> <smiles>[H][C@]1(O[C@H](COC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](O)[C@]3([H])O[C@]3(CO)[C@@]12[H]</smiles> is 6'-O-Caffeoylcatalpol. It has the role of metabolite . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>C(=C/[C@]1([C@](C/C=C\CCCCC)(O1)[H])[H])\[C@H](C/C=C\CCCC(=O)[O-])O</smiles> <smiles>C(=C/[C@]1([C@](C/C=C\CCCCC)(O1)[H])[H])\[C@H](C/C=C\CCCC(=O)[O-])O</smiles> is A hepoxilin A3 anion that is the conjugate base of (8S)-hepoxilin A3, obtained by deprotonation of the carboxylic acid group; major species at pH 7.3. It is also related to or classified as hepoxilin A3(1-)  .


The molecule <smiles>CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)OC)N=NC4=C(C=C5C=C(C=CC5=C4O)NC6=CC=CC=C6)S(=O)(=O)O</smiles> is a naphthalenesulfonic acid that is the free acid form of the dye Sirius red F3B (the trisodium salt). It has a role as a fluorochrome and a histological dye. It is a member of naphthols, a member of azobenzenes, a bis(azo) compound, an aminonaphthalenesulfonic acid, a secondary amino compound and an aromatic ether. It is a conjugate acid of a Durazol blue 4R(3-).


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CCC(=O)N5</smiles> is a 12 amino acid peptide fragment of neurotensin. It has a role as a human metabolite. It is a conjugate base of a neurotensin (1-12)(1+).


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](OC(=O)\C=C\c3ccc(OC)c(O)c3)[C@]3([H])O[C@]3(CO)[C@@]12[H]</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](OC(=O)\C=C\c3ccc(OC)c(O)c3)[C@]3([H])O[C@]3(CO)[C@@]12[H]</smiles> is minecoside. It has the role of metabolite . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>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)CC3=CC=C(C=C3)OC</smiles> <smiles>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)CC3=CC=C(C=C3)OC</smiles> is (3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>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)O)O)O)O)O)O)O</smiles> is a glycosylmannose consisting of alpha-D-galactopyranose and beta-D-mannopyranose joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-D-galactose and a beta-D-mannose.


The molecule <smiles>CCOCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O</smiles> <smiles>CCOCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O</smiles> is A pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by ethoxymethyl, isopropyl, and 3,5-dimethylbenzyl groups, respectively. Its functional parent is uracil . It is also related to or classified as pyrimidone .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#10 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#10.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2[C@H](C([C@H](O[C@H]2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O</smiles> <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2[C@H](C([C@H](O[C@H]2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O</smiles> is 1-[4-[[(2S,4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-1-propanone. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](OC(=O)\C=C\c3ccc(O)c(OC)c3)[C@]3([H])O[C@]3(CO)[C@@]12[H]</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](OC(=O)\C=C\c3ccc(O)c(OC)c3)[C@]3([H])O[C@]3(CO)[C@@]12[H]</smiles> is 6-O-feruloylcatalpol. It has the role of metabolite . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>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)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)CO)O)O)O)O</smiles> is a trisaccharide consisting of alpha-L-fucopyranose and two beta-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It derives from a beta-(1->6)-galactobiose and an alpha-L-fucose.


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 4-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N/C=C(/C(CO)C(=O)O)\\C(=O)O</smiles> is a dicarboxylic acid that is succinic acid substituted at position 2 by an acetamidomethylidene group and at position 3 by a hydroxymethyl group. It is a dicarboxylic acid, a primary alcohol and a 3-hydroxy carboxylic acid. It derives from a succinic acid. It is a conjugate acid of a 3-(acetamidomethylene)-2-(hydroxymethyl)succinate(2-).


The molecule <smiles>CC1CCC(CO)CC1</smiles> <smiles>CC1CCC(CO)CC1</smiles> is an alicyclic primary alcohol that is cyclohexane substituted by a hydroxy methyl group and methyl group at positions 1 and 4. It acts as a hydrotrope, solubilizing hydrophobic substances in aqueous environments. It also prevents protein aggregation, alters membrane dynamics and metal homeostasis, and is used in a flotation process for cleaning and processing coal. It is also related to or classified as primary alcohol  . It is also related to or classified as aliphatic alcohol  . It is also related to or classified as carbocyclic compound .


The molecule <smiles>CC12C(C3C1(C(=O)NC(=O)N3[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)C)N(C(=O)NC2=O)[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O</smiles> is a cyclobutadipyrimidine bis(deoxyribonucleotide) obtained by formal cyclodimerisation of thymidine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite.


The molecule <smiles>O1[C@H](C(O)=O)[C@H]([C@H](O)[C@H]([C@@H]1N2C=CC(=NC2=O)N)O)O</smiles> <smiles>O1[C@H](C(O)=O)[C@H]([C@H](O)[C@H]([C@@H]1N2C=CC(=NC2=O)N)O)O</smiles> is an N-glycosyl compound that is cytosine in which the proton at position 1 is replaced by a beta-D-glucuronosyl residue. It has the role of bacterial metabolite . Its functional parent is cytosine . Its functional parent is beta-D-glucuronic acid . It is a conjugate acid of cytosylglucuronate . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as nucleobase-containing molecular entity , monosaccharide derivative , carbohydrate acid derivative .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@]3([H])O[C@]3(CO)[C@@]12[H]</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@]3([H])O[C@]3(CO)[C@@]12[H]</smiles> is verminoside. It has the role of metabolite . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>CC1=CC(=O)[C@]2([C@@H](C1OC(=O)C)O2)C/C=C(\\C)/CC/C=C(\\C)/CCCC(C)(C)O</smiles> is a class I yanuthone that is yanuthone K in which the double bond at the terminal end of the farnesyl substituent has undergone hydration to afford the corresponding tertiary alcohol. Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 77.5 +-3.7 muM). It has a role as an Aspergillus metabolite and an antifungal agent. It is an acetate ester, a class I yanuthone and a tertiary amine. It derives from a yanuthone K.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)([O-])[O-]</smiles> is a 2',3'-dideoxyribonucleoside monophosphate oxoanion obtained from 2',3'-dideoxythymidine phosphate by deprotonation of the phosphate OH groups; major species at pH 7.3


The molecule <smiles>CN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)COC</smiles> is a diterpene alkaloid with formula C24H39NO8, originally isolated from Aconitum carmichaeli. It has a role as a plant metabolite, a human urinary metabolite and a xenobiotic. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tetrol and a tertiary amino compound. It derives from a hydride of an aconitane.


The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1</smiles> <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1</smiles> is A monocarboxylic acid amide formed between benzylpenicillin and benzylamine. It has the role of allergen . Its functional parent is benzylpenicillin . Its functional parent is benzylamine . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as thiazolidinemonocarboxylic acid .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](OC(=O)c3ccc(O)c(O)c3)[C@]3([H])O[C@]3(CO)[C@@]12[H]</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](OC(=O)c3ccc(O)c(O)c3)[C@]3([H])O[C@]3(CO)[C@@]12[H]</smiles> is verproside. It has the role of metabolite . It is also related to or classified as glycoside  .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCS)O</smiles> is tetraanion of coenzyme A. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a coenzyme A.


The molecule <smiles>[C@]123[C@]([C@H]([C@H]([C@]([C@H]1OC(C)=O)(C(O2)(C)C)[H])OC(C=4C=CC=CC4)=O)OC(C5=CC=CC=C5)=O)([C@H]([C@H](C[C@]3(O)C)O)OC(=O)C)C</smiles> <smiles>[C@]123[C@]([C@H]([C@H]([C@]([C@H]1OC(C)=O)(C(O2)(C)C)[H])OC(C=4C=CC=CC4)=O)OC(C5=CC=CC=C5)=O)([C@H]([C@H](C[C@]3(O)C)O)OC(=O)C)C</smiles> is A dihydroagarofuran sesquiterpenoid that is isolated from Tripterygium wilfordii. It has the role of antiviral agent . It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  .     It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , bridged compound , benzoate ester , oxacycle , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5[N+](=O)[O-])N=C4C3=C2)O</smiles> is a pyranoindolizinoquinoline that is camptothecin in which the hydrogen at position 9 has been replaced by a nitro group. It is a prodrug for 9-aminocamptothecin. It has a role as an antineoplastic agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a prodrug. It is a pyranoindolizinoquinoline, a C-nitro compound, a semisynthetic derivative, a tertiary alcohol and a delta-lactone.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@@]2([H])C[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](C)[C@@]12[H]</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@@]2([H])C[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](C)[C@@]12[H]</smiles> is Lavaudioside C. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>CCOP(O)([O-])=O</smiles> <smiles>CCOP(O)([O-])=O</smiles> is an organophosphate oxoanion that is the conjugate base of ethyl dihydrogen phosphate arising from deprotonation of one of the OH groups of the phosphate. It has the role of epitope . It has the role of phosphoantigen . It is a conjugate acid of ethyl phosphate(2-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1CC2C(CC2C(CCC(C1=C)=NO)=C)(C)C</smiles> <smiles>C1CC2C(CC2C(CCC(C1=C)=NO)=C)(C)C</smiles> is 11,11-dimethyl-4,8-dimethylenebicyclo[7.2.0]undecan-5-one oxime. It is also related to or classified as ketoxime  . It is also related to or classified as carbobicyclic compound .


The molecule <smiles>C[C@@H](C#CC#CC#CC#CCCCCCCCC(=O)O)O</smiles> is a straight-chain, C18 polyunsaturated fatty acid having four conjugated C#C bonds at positions 9, 11, 13 and 15 as well as an (S)-hydroxy group at position 17. It has a role as an antimalarial, an antineoplastic agent and an antiviral agent. It is a tetrayne, a long-chain fatty acid, an acetylenic fatty acid, a straight-chain fatty acid and a hydroxy polyunsaturated fatty acid.


The molecule <smiles>C[C@H](C(=O)C([O-])=O)c1c[nH]c2ccccc12</smiles> <smiles>C[C@H](C(=O)C([O-])=O)c1c[nH]c2ccccc12</smiles> is the conjugate base of (S)-3-(indol-3-yl)-2-oxobutyric acid. It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1[C@]2(C[C@@]3([C@]1([C@H](C4=C5[C@H](C(=O)O[C@H]([C@@]5(CC[C@@H]4[C@@]3([C@H]2CC(=O)OC)C)C)C6=COC=C6)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is a limonoid that is the 15-acetyl derivative of trichagmalin E. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, an acetate ester, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a tiglic acid and a trichagmalin E.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@]2([H])C[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)C(=C)[C@@]12[H]</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@]2([H])C[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)C(=C)[C@@]12[H]</smiles> is Lavaudioside B. It has the role of metabolite . It is also related to or classified as O-acyl carbohydrate .


The molecule <smiles>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)C(=O)CCCN(C)C</smiles> <smiles>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)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)O</smiles> <smiles>CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)O</smiles> is 2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol. It has the role of estrogen . It is also related to or classified as steroid  .


The molecule <smiles>C([C@@H](C(=O)C(=O)O)O)O</smiles> is a ketoaldonic acid that is butyric acid carrying an oxo substituent at position 2 as well as two hydroxy substituents at positions 3 and 4 (the S-enantiomer). It is a dihydroxy monocarboxylic acid, a 2-oxo monocarboxylic acid, a ketoaldonic acid and a secondary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a (S)-3,4-dihydroxy-2-oxobutanoate. It is an enantiomer of a (R)-3,4-dihydroxy-2-oxobutanoic acid.


The molecule <smiles>C/C=C/C1=C(C(=C(C(=C1O)C(=O)N)C(=O)O)OC)C</smiles> is a member of the class of benzoic acids that is benzoic acid which is substituted at positions 2, 3, 4, 5, and 6 by carbamoyl, hydroxy, E)-prop-1-en-1-yl, methyl, and methoxy groups, respectively. Obtained from solid-state fermentation of Aspergillus niger CFR-W-105, it inhibits soy bean lipoxygenase-1 (LOX-1) and rat lens aldose reductase (RLAR). It also shows free radical scavenging activity. It has a role as an Aspergillus metabolite, an EC 1.1.1.21 (aldehyde reductase) inhibitor, a lipoxygenase inhibitor, an antioxidant and a radical scavenger. It is a member of benzoic acids, a member of benzamides, a member of phenols, an aromatic ether and a member of styrenes.


The molecule <smiles>C1(C(C(=NC(N1[C@H]2C[C@@H]([C@H](O2)CO)O)=O)N)N)C3N4C(N(C4=C3)[C@@H]5O[C@@H]([C@H](C5)O)CO)=O</smiles> <smiles>C1(C(C(=NC(N1[C@H]2C[C@@H]([C@H](O2)CO)O)=O)N)N)C3N4C(N(C4=C3)[C@@H]5O[C@@H]([C@H](C5)O)CO)=O</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as azabicycloalkane , pyrimidone , aminopyrimidine .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@]2([H])C[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](C)[C@@]12[H]</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@]2([H])C[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](C)[C@@]12[H]</smiles> is Lavaudioside A. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>CC(=O)O[C@@H]1CC2C([C@H](CCC2(C3C1(C4=CC(=O)O[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C)O)(C)C</smiles> <smiles>CC(=O)O[C@@H]1CC2C([C@H](CCC2(C3C1(C4=CC(=O)O[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C)O)(C)C</smiles> is acetic acid [(1R,5R,8S,12aR)-1-(3-furanyl)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f][2]benzopyran-5-yl] ester. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC1=CC(=C(C=C1)C(=O)[O-])C</smiles> is a dimethylbenzoate in which the two methyl groups are located at positions 2 and 4. It derives from a benzoate. It is a conjugate base of a 2,4-dimethylbenzoic acid.


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](COC5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)OC6[C@@H]([C@H]([C@@H]([C@H](O6)COC7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)OC8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)OC9[C@@H]([C@H]([C@@H]([C@H](O9)COC1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)O)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A where the free primary hydroxy group of lipid A has a branched decasaccharide attached. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a lipid A-core(10-).


The molecule <smiles>N1(C(NC(C(C1C2N3C(N(C3=C2)[C@@H]4O[C@@H]([C@H](C4)O)CO)=O)(C)N)=O)=O)[C@H]5C[C@@H]([C@H](O5)CO)O</smiles> <smiles>N1(C(NC(C(C1C2N3C(N(C3=C2)[C@@H]4O[C@@H]([C@H](C4)O)CO)=O)(C)N)=O)=O)[C@H]5C[C@@H]([C@H](O5)CO)O</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as azabicycloalkane , pyrimidone , aminopyrimidine .


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O</smiles> is hebitol II. It has the role of metabolite . It is also related to or classified as O-acyl carbohydrate .


The molecule <smiles>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)C</smiles> <smiles>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)C</smiles> is 1-cyclohexyl-3-[(3S,9R,10R)-9-[(dimethylamino)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 <smiles>COC(=O)CCC(=O)CN</smiles> is the methyl ester of 5-aminolevulinic acid. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application (often as the hydrochloride salt) results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells. It has a role as an antineoplastic agent, a photosensitizing agent, a prodrug and a dermatologic drug. It derives from a 5-aminolevulinic acid.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC/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</smiles> 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,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4-).


The molecule <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)[C@@]3(OC)OC(=O)C(C)=C3C3=C1[C@]2(O)C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C(C)=C\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O</smiles> <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)[C@@]3(OC)OC(=O)C(C)=C3C3=C1[C@]2(O)C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C(C)=C\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O</smiles> is spicachlorantin B. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(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]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CS4)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of thiophene-2-carboxylic acid. It derives from a thiophene-2-carboxylic acid and a coenzyme A. It is a conjugate acid of a thiophene-2-carbonyl-CoA(4-).


The molecule <smiles>C[C@H](C(=O)O)N[C@@H](CCCCN)C(=O)O</smiles> is the N(2)-(R)-1-carboxyethyl derivative of L-lysine. It is an amino acid opine and a L-lysine derivative. It is a tautomer of a D-lysopine dizwitterion.


The molecule <smiles>CC1=CN(C(=O)NC1C=2N(C(=O)N=C(N)C2O)[C@@H]3O[C@@H]([C@H](C3)O)CO)[C@@H]4O[C@@H]([C@H](C4)O)CO</smiles> <smiles>CC1=CN(C(=O)NC1C=2N(C(=O)N=C(N)C2O)[C@@H]3O[C@@H]([C@H](C3)O)CO)[C@@H]4O[C@@H]([C@H](C4)O)CO</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as ring assembly , pyrimidone , aminopyrimidine .


The molecule <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)[C@@]3(O)OC(=O)C(C)=C3C3=C1[C@]2(O)C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C(C)=C\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O</smiles> <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)[C@@]3(O)OC(=O)C(C)=C3C3=C1[C@]2(O)C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C(C)=C\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O</smiles> is chloramultilide C. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@@H](C)CO</smiles> <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@@H](C)CO</smiles> is LSM-21529. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OP(=O)(O)O</smiles> is an acyl monophosphate in which the acyl group is specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a hexadecanoyl phosphate(2-).


The molecule <smiles>[H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12</smiles> <smiles>[H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12</smiles> is an aflatoxin having a hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene skeleton with oxygen functionality at positions 1, 4 and 11. It is also related to or classified as aflatoxin .


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C</smiles> is a C21-steroid that is pregn-4-ene substituted by hydroxy groups at positions 17 and 21 and oxo group at positions 3, 11 and 20. It has a role as a human metabolite and a mouse metabolite. It is a 17alpha-hydroxy steroid, a 21-hydroxy steroid, an 11-oxo steroid, a 20-oxo steroid, a C21-steroid, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and a glucocorticoid. It derives from a hydride of a pregnane.


The molecule <smiles>C1(C(C(=NC(N1[C@H]2C[C@@H]([C@H](O2)COP(O)(=O)O)O)=O)N)N)C3N4C(N(C4=C3)[C@@H]5O[C@@H]([C@H](C5)O)COP(O)(=O)O)=O</smiles> <smiles>C1(C(C(=NC(N1[C@H]2C[C@@H]([C@H](O2)COP(O)(=O)O)O)=O)N)N)C3N4C(N(C4=C3)[C@@H]5O[C@@H]([C@H](C5)O)COP(O)(=O)O)=O</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as azabicycloalkane , pyrimidone , aminopyrimidine .


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)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 <smiles>[H][C@]12C[C@@]1([H])[C@@]1(C)C3CC4=C(COC(=O)CCC(=O)OC\C(C)=C\C(=O)OC[C@]23O)C(=O)O[C@@]42C3=C4[C@](O)(C[C@@]12[H])[C@@]1([H])C[C@@]1([H])[C@]4(C)C(=O)[C@@]1(O)OC(=O)C(C)=C31</smiles> <smiles>[H][C@]12C[C@@]1([H])[C@@]1(C)C3CC4=C(COC(=O)CCC(=O)OC\C(C)=C\C(=O)OC[C@]23O)C(=O)O[C@@]42C3=C4[C@](O)(C[C@@]12[H])[C@@]1([H])C[C@@]1([H])[C@]4(C)C(=O)[C@@]1(O)OC(=O)C(C)=C31</smiles> is chlorahololide B. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N</smiles> is an aminoacridine that is acridine that is substituted by amino groups at positions 3 and 6. A slow-acting bacteriostat that is effective against many Gram-positive bacteria (but ineffective against spores), its salts were formerly used for treatment of burns and infected wounds. It has a role as an antiseptic drug, a carcinogenic agent, an antibacterial agent, a chromophore and an intercalator. It is a conjugate base of a 3,6-diaminoacridine(1+).


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O</smiles> is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-6-deoxy-alpha-D-mannose: major species at pH 7.3. It is a conjugate base of a GDP-6-deoxy-alpha-D-mannose.


The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO</smiles> <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO</smiles> is LSM-21545. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)C3=CC1=C2C[C@@](C)(C(=O)OC)C1=CC2=C(C[C@@]3(C)C(=O)OC)[C@@]3([H])C[C@@]3([H])[C@]2(C)[C@@H](O)C1=O</smiles> <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)C3=CC1=C2C[C@@](C)(C(=O)OC)C1=CC2=C(C[C@@]3(C)C(=O)OC)[C@@]3([H])C[C@@]3([H])[C@]2(C)[C@@H](O)C1=O</smiles> is cycloshizukaol A. It has the role of metabolite . It is also related to or classified as diester  .


The molecule <smiles>O=C1N[C@@H](C)[C@@H]([C@]1(O)C(=O)/C=C/C2OC2CCCCCCC)O</smiles> <smiles>O=C1N[C@@H](C)[C@@H]([C@]1(O)C(=O)/C=C/C2OC2CCCCCCC)O</smiles> is (3S,4S,5S)-3-[(E)-3-(3-heptyloxiran-2-yl)prop-2-enoyl]-3,4-dihydroxy-5-methylpyrrolidin-2-one. It is also related to or classified as enone  . It is also related to or classified as beta-hydroxy ketone .


The molecule <smiles>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)C(=O)C3=CC=CC=C3</smiles> <smiles>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)C(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[N+](C)(C)CC(O)O</smiles> is a quaternary ammonium ion that is the hydrate of betaine aldehyde. It is an aldehyde hydrate and a quaternary ammonium ion.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)C3N([C@@H]4O[C@@H]([C@H](C4)O)COP(O)(=O)O)C(N=C(C3N)N)=O)COP(O)(=O)O)O</smiles> <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)C3N([C@@H]4O[C@@H]([C@H](C4)O)COP(O)(=O)O)C(N=C(C3N)N)=O)COP(O)(=O)O)O</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as ring assembly , pyrimidone , aminopyrimidine .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O)O)O)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O</smiles> is a linear amino trisaccharide that consists of a 6-sulfated N-acetyl-alpha-D-glucosamyl residue flanked by two beta-D-glucuronic acid units connected by (1->4)-linkages. An intermediate glycan involved in the degradation of heparan sulfate. It has a role as a mouse metabolite. It is an amino trisaccharide, a carbohydrate acid derivative and an oligosaccharide sulfate.


The molecule <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C=C(C)\COC(=O)[C@@H](O)CC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O</smiles> <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C=C(C)\COC(=O)[C@@H](O)CC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O</smiles> is shizukaol H. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>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)C3=CC=CC=C3</smiles> <smiles>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)C3=CC=CC=C3</smiles> is N-[[(3S,9R,10S)-16-(dimethylamino)-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-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>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)CNC</smiles> <smiles>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)CNC</smiles> is 1-cyclohexyl-3-[(3R,9R,10R)-12-[(2R)-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 <smiles>CCCCCCCCCCCC(=O)NCCC[N+](CC(=O)[O-])(N)N</smiles> is an ammonium betaine in which the the ammonium nitrogen is substituted by two amino groups and a lauramidopropyl group. It is the major (>50%) component of cocamidopropyl betaine. It has a role as a surfactant.


The molecule <smiles>C=C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-vinylglycine; major species at pH 7.3. It is a tautomer of a L-vinylglycine.


The molecule <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C=C(C)\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O</smiles> <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C=C(C)\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O</smiles> is shizukaol F. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>O[C@@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> is dianion of UDP-alpha-D-xylose arising from deprotonation of both free diphosphate OH groups. It has the role of human metabolite . It is also related to or classified as UDP-monosaccharide(2-)  . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)C(C)(C)C)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)C(C)(C)C)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-[3-(4-tert-butylphenyl)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 <smiles>C=12C(=C(N=CN1)N[C@@H]3CN(CC3)CC=4C=CC=CC4)C(=C(S2)C)C</smiles> <smiles>C=12C(=C(N=CN1)N[C@@H]3CN(CC3)CC=4C=CC=CC4)C(=C(S2)C)C</smiles> is an N-(1-benzylpyrrolidin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine in which the chiral centre has S configuration. Both enantiomers act as fatty acid synthase inhibitors, although the (S)-enantiomer was found to be more than 4 times as active as the (R)-enantiomer. It has the role of fatty acid synthesis inhibitor . It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor . It is also related to or classified as N-(1-benzylpyrrolidin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine  .


The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O</smiles> is an alpha-D-galactoside having a 4-methylumbelliferyl substituent at the anomeric position It has a role as a chromogenic compound. It is a member of coumarins, an alpha-D-galactoside and a monosaccharide derivative. It derives from a 4-methylumbelliferone.


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> is an erythromycin cation that is the conjugate acid of erythromycin A, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3. It has the role of bacterial metabolite . It is a conjugate acid of erythromycin A . It is also related to or classified as erythromycin cation .


The molecule <smiles>CC(C)OC1=CC=C(C=C1)C2=CN3C(=C(C=N3)C4=CC=NC5=CC=CC=C45)N=C2</smiles> is a pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine bearing quinolin-4-yl and 4-isopropyloxyphenyl substituents at positions 3 and 6 respectively. It has a role as a protein kinase inhibitor, a bone morphogenetic protein receptor antagonist and an antineoplastic agent. It is a member of quinolines, a pyrazolopyrimidine and an aromatic ether.


The molecule <smiles>[H][C@]12C[C@@]1([H])[C@@]1(C)[C@@]([H])(CC3=C(CO)C(=O)O[C@]33[C@@]1([H])CC1=C4[C@]3([H])\C(C(=O)[C@H](O)[C@@]4(C)[C@]3([H])C[C@]13[H])=C(/C)C(=O)OC)[C@@H]2COC(C)=O</smiles> <smiles>[H][C@]12C[C@@]1([H])[C@@]1(C)[C@@]([H])(CC3=C(CO)C(=O)O[C@]33[C@@]1([H])CC1=C4[C@]3([H])\C(C(=O)[C@H](O)[C@@]4(C)[C@]3([H])C[C@]13[H])=C(/C)C(=O)OC)[C@@H]2COC(C)=O</smiles> is shizukaol D. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO</smiles> <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO</smiles> is LSM-21423. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4C(=O)[O-])C)C</smiles> is a steroid acid anion that is the conjugate base of 3-dehydro-4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-dehydro-4-carboxyzymosterol.


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O</smiles> is a member of the class of chalcones that is trans-chalcone hydroxylated at C-2', -4 and -4'. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor, a biological pigment, a NMDA receptor antagonist, a GABA modulator and a metabolite. It derives from a trans-chalcone. It is a conjugate acid of an isoliquiritigenin(1-).


The molecule <smiles>CCCCCCCCCCCC(=O)N[C@H](C(=O)[O-])O</smiles> is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-dodecanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-dodecanoyl-(2S)-hydroxyglycine.


The molecule <smiles>CC(C(C)=O)C(O)=O</smiles> <smiles>CC(C(C)=O)C(O)=O</smiles> is A 3-oxo monocarboxylic acid that is acetoacetic acid which is substituted at position 2 by a methyl group. Its functional parent is acetoacetic acid . Its functional parent is butyric acid . It is a conjugate acid of 2-methylacetoacetate . It is also related to or classified as 3-oxo monocarboxylic acid .


The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO</smiles> <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO</smiles> is LSM-21442. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@](O)(C\C(C)=C\C(=O)OC)[C@@]2([H])CC2=C(CO)C(=O)O[C@]312</smiles> <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@](O)(C\C(C)=C\C(=O)OC)[C@@]2([H])CC2=C(CO)C(=O)O[C@]312</smiles> is shizukaol C. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](CO)O</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as octadecanoyl (stearoyl). It derives from an octadecanoic acid. It is a conjugate acid of a N-octadecanoyl-sn-glycero-3-phosphoethanolamine(1-).


The molecule <smiles>C1(C(C(=NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)N)O)O</smiles> <smiles>C1(C(C(=NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)N)O)O</smiles> is A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5,6-dihydroxy-5,6-dihydrocytosine as the nucleobase.  It is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite . Its functional parent is 2'-deoxycytosine 5'-monophosphate . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-monophosphate , nucleoside monophosphate analogue .


The molecule <smiles>CC1=CC(=O)C2CC1C2(C)C</smiles> is a carbobicyclic compound that is bicyclo[3.1.1]heptane which is substituted by an oxo group at position 2 and by methyl groups at positions 4, 6 and 6, and which contains a double bond between positions 3 and 4. It is a carbobicyclic compound, a cyclic ketone and an enone.


The molecule <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C(C)=C\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O</smiles> <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C(C)=C\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O</smiles> is shizukaol B. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc1ccccc1</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc1ccccc1</smiles> is an acyl-CoA having (R)-phenyllactoyl as the S-acyl group. Its functional parent is coenzyme A . It is a conjugate acid of (R)-phenyllactoyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-heptadecanoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-heptadecanoyl-sn-glycero-3-phosphoserine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecaphytosphingosine and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion that is the dianion of D-glucopyranose 1-phosphate arising from deprotonation of both phosphate OH groups. It has the role of fundamental metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)N)[C@@H]2[C@H](OC(O)[C@@H]([C@H]2O)NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)N)[C@@H]2[C@H](OC(O)[C@@H]([C@H]2O)NC(=O)C)CO</smiles> is A member of the class of chitobioses consisting of N-acetyl-D-glucosamine having a beta-D-glucosaminyl residue attached at the 4-position. It is also related to or classified as chitobioses  .


The molecule <smiles>[H][C@@]12C[C@]1([H])[C@@]1(C)[C@@]([H])(CC3=C(C)C(=O)O[C@]33[C@@]1([H])CC1=C4[C@]3([H])\C(C(=O)[C@H](O)[C@@]4(C)[C@]3([H])C[C@]13[H])=C(/C)C(=O)OC)C2=C</smiles> <smiles>[H][C@@]12C[C@]1([H])[C@@]1(C)[C@@]([H])(CC3=C(C)C(=O)O[C@]33[C@@]1([H])CC1=C4[C@]3([H])\C(C(=O)[C@H](O)[C@@]4(C)[C@]3([H])C[C@]13[H])=C(/C)C(=O)OC)C2=C</smiles> is shizukaol A. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-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 .


The molecule <smiles>C([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O</smiles> is the ring-opened aldehydo-form of D-galactose 6-phosphate. It has a role as a metabolite. It derives from an aldehydo-D-galactose. It is a conjugate acid of an aldehydo-D-galactose 6-phosphate(2-).


The molecule <smiles>COC(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]</smiles> is a carbonate ester that is dimethyl carbonate in which one of the methyl groups has been replaced by a 4-nitrobenzyl group.


The molecule <smiles>[H][C@]12C[C@@]1([H])[C@@]1(C)[C@@]([H])(CC3=C(CO)C(=O)O[C@@]33C4=C5[C@@](C)([C@@H](O)C(=O)C\4=C(\C)C(=O)OC)[C@]4([H])C[C@]4([H])[C@]5(C[C@@]13[H])OO)[C@]2(O)COC(=O)C(\C)=C\C</smiles> <smiles>[H][C@]12C[C@@]1([H])[C@@]1(C)[C@@]([H])(CC3=C(CO)C(=O)O[C@@]33C4=C5[C@@](C)([C@@H](O)C(=O)C\4=C(\C)C(=O)OC)[C@]4([H])C[C@]4([H])[C@]5(C[C@@]13[H])OO)[C@]2(O)COC(=O)C(\C)=C\C</smiles> is chlorajaponilide E, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is dianion of GDP-6-deoxy-alpha-D-talose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CCCCCCCCCCCCCC[C@H](C(=O)[O-])O</smiles> is the R-enantiomer of 2-hydroxyhexadecanoate. It is a 2-hydroxyhexadecanoate and a (2R)-2-hydroxy fatty acid anion. It is a conjugate base of a (R)-2-hydroxyhexadecanoic acid. It is an enantiomer of a (S)-2-hydroxyhexadecanoate.


The molecule <smiles>C1(C(C(NC(N1[C@H]2C[C@@H]([C@H](O2)COP(O)(=O)O)O)=O)=O)(N)C)C3N4C(N(C4=C3)[C@@H]5O[C@@H]([C@H](C5)O)COP(O)(=O)O)=O</smiles> <smiles>C1(C(C(NC(N1[C@H]2C[C@@H]([C@H](O2)COP(O)(=O)O)O)=O)=O)(N)C)C3N4C(N(C4=C3)[C@@H]5O[C@@H]([C@H](C5)O)COP(O)(=O)O)=O</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as azabicycloalkane , pyrimidone , aminopyrimidine .


The molecule <smiles>CC\\1=NC(S/C1=C/COP(=O)([O-])[O-])C(=O)[O-]</smiles> is trianion of 2-carboxy-4-methyl-5-[(2-phosphonooxy)ethylidene]-2,5-dihydrothiazole arising from deprotonation of carboxylic acid and phosphate functions. It is a conjugate base of a 2-carboxy-4-methyl-5-[(2-phosphonooxy)ethylidene]-2,5-dihydrothiazole.


The molecule <smiles>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)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> <smiles>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)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> is N-[[(3S,9R,10R)-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]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)C(=O)[C@@]3(OC)OC(=O)C(C)=C3C3=C1[C@]2(O)C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C(C)=C\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O</smiles> <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)C(=O)[C@@]3(OC)OC(=O)C(C)=C3C3=C1[C@]2(O)C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C(C)=C\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O</smiles> is chlorajaponilide D. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>OCC1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OCC1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is the five-membered ring form of D-fructose 6-phosphate. It is a conjugate acid of D-fructofuranose 6-phosphate(2-) . It is also related to or classified as D-fructose 6-phosphate .


The molecule <smiles>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)S(=O)(=O)C3=C(ON=C3C)C</smiles> <smiles>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)S(=O)(=O)C3=C(ON=C3C)C</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-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,3,5-trimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)N)C(=O)OC</smiles> is a phenylalanine derivative that is methyl 4-aminophenylalaninate substituted by a tert-butoxycarbonyl on the alpha-Nitrogen atom. It is a carbamate ester, an alpha-amino acid ester and a phenylalanine derivative. It derives from a phenylalanine and a tert-butanol.


The molecule <smiles>CC/C=C\\CC(=O)/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O</smiles> is an oxodocosahexaenoic acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid in which the oxo group is located at position 17. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite, a PPARalpha agonist, a PPARgamma agonist, an anti-inflammatory agent and an antineoplastic agent. It is an oxodocosahexaenoic acid and an enone. 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,15E,19Z)-17-oxodocosahexaenoate.


The molecule <smiles>CC1=CN(C(=O)NC1C=2N(C(=O)N=C(N)C2O)[C@@H]3O[C@@H]([C@H](C3)O)COP(O)(=O)O)[C@@H]4O[C@@H]([C@H](C4)O)COP(O)(=O)O</smiles> <smiles>CC1=CN(C(=O)NC1C=2N(C(=O)N=C(N)C2O)[C@@H]3O[C@@H]([C@H](C3)O)COP(O)(=O)O)[C@@H]4O[C@@H]([C@H](C4)O)COP(O)(=O)O</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as ring assembly , pyrimidone , aminopyrimidine .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6R,9S)-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]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@](O)(COC(=O)\C=C(/C)CO)[C@]2([H])CC2=C(COC(=O)CCC(=O)OC)C(=O)O[C@]312</smiles> <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@](O)(COC(=O)\C=C(/C)CO)[C@]2([H])CC2=C(COC(=O)CCC(=O)OC)C(=O)O[C@]312</smiles> is chlorajaponilide C. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)C3=CN=CC=C3)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)C3=CN=CC=C3)[C@@H](C)CO</smiles> is N-[[(4S,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC8=CN=CN8)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC9=CC=C(C=C9)O)NC(=O)C</smiles> is a synthetic 36-amino acid peptide consisting of N-acetyltyrosyl, threonyl, seryl, leucyl, isoleucyl, histidyl, seryl, leucyl, isoleucyl, alpha-glutamyl, alpha-glutamyl, seryl, glutaminyl, asparaginyl, glutaminyl, glutaminyl, alpha-glutamyl, lysyl, asparaginyl, alpha-glutamyl, alpha-glutamyl, alpha-glutamyl, leucyl, leucyl, alpha-glutamyl, leucyl, alpha-aspartyl, lysyl, tryptophyl, alanyl, seryl, leucyl, tryptophyl, asparaginyl, tryptophyl, and phenylalaninamide residues joined in sequence. An HIV fusion inhibitor, it was the first of a novel class of antiretroviral drugs used in combination therapy for the treatment of HIV-1 infection. It interferes with entry of HIV into cells by binding to the gp41 sub-unit of the viral envelope glycoprotein, so inhibiting fusion of viral and cellular membranes. It has a role as a HIV fusion inhibitor.


The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C</smiles> is an ergostanoid that is (22E)-ergosta-4,6,8(14),22-tetraene substituted by an oxo group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is an ergostanoid and a 3-oxo-Delta(4) steroid.


The molecule <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)C(=O)[C@@]3(O)OC(=O)C(C)=C3[C@@]3([H])[C@]1(O)C2=C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C=C(C)\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O</smiles> <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)C(=O)[C@@]3(O)OC(=O)C(C)=C3[C@@]3([H])[C@]1(O)C2=C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C=C(C)\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O</smiles> is chlorajaponilide B, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>O(C[C@H]1O[C@H](C[C@@H]1O)N2C(=O)N=C(N)C=C2)P(O[C@@H]3[C@H](O[C@H](C3)N4C(=O)N=C(N)C=C4)COP(=O)(O)O)(=O)O</smiles> <smiles>O(C[C@H]1O[C@H](C[C@@H]1O)N2C(=O)N=C(N)C=C2)P(O[C@@H]3[C@H](O[C@H](C3)N4C(=O)N=C(N)C=C4)COP(=O)(O)O)(=O)O</smiles> is A 5'-phospho-(3'->5')-dinucleotide composed from two dCMP residues. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as 5'-phospho-(3'->5')-dinucleotide .


The molecule <smiles>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)C(=O)C3=CC=CC=C3</smiles> <smiles>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)C(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)NC(=O)C)O</smiles> is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and oleoyl respectively. It derives from a N-acetylsphingosine and an oleic acid.


The molecule <smiles>C=1N=C(N=C(C1)O)N</smiles> <smiles>C=1N=C(N=C(C1)O)N</smiles> is an aminopyrimidine in which the pyrimidine ring bears amino and hydroxy substituents at positions 2 and 4, respectively. It is also related to or classified as pyrimidine nucleobase  . It is also related to or classified as pyrimidone , aminopyrimidine .


The molecule <smiles>CC1(C=CC2=C(O1)C(=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O)C</smiles> is a member of the class of 7-hydroxyisoflavones that is isoflavone with hydroxy groups at C-7 and C-3' positions and a 2,2-dimethylpyran ring fused to ring B across positions C-4' and C-5'. Isolated from the stem wood of Erythrina latissima, it exhibits antimicrobial and radical scavenging activities. It has a role as a metabolite, an antimicrobial agent and a radical scavenger.


The molecule <smiles>[H][C@]12OC(=O)C(C)=C1[C@@]1([H])[C@]3(O)C(=C[C@@]4([H])[C@@]5(C)[C@]6([H])C[C@]6([H])[C@@]6(O)COC(=O)\C=C(C)\COC(=O)CCC(=O)OCC7=C(C[C@]56[H])[C@@]14OC7=O)[C@@]1([H])C[C@@]1([H])[C@]3(C)C2=O</smiles> <smiles>[H][C@]12OC(=O)C(C)=C1[C@@]1([H])[C@]3(O)C(=C[C@@]4([H])[C@@]5(C)[C@]6([H])C[C@]6([H])[C@@]6(O)COC(=O)\C=C(C)\COC(=O)CCC(=O)OCC7=C(C[C@]56[H])[C@@]14OC7=O)[C@@]1([H])C[C@@]1([H])[C@]3(C)C2=O</smiles> is chlorajaponilide A. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>C1(C(C(=NC(N1[C@@H]2O[C@H](CO)[C@H](C2)O)=O)N)O)O</smiles> <smiles>C1(C(C(=NC(N1[C@@H]2O[C@H](CO)[C@H](C2)O)=O)N)O)O</smiles> is A nucleoside analogue that is the 5,6-dihydroxy-5,6-dihydro derivative of cytidine. It is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite . Its functional parent is cytosine . It is also related to or classified as nucleoside analogue .


The molecule <smiles>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)CCCN(C)C</smiles> <smiles>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)CCCN(C)C</smiles> is N-[(3R,9S,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-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-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H](C(=O)N[C@@H](CO)C(=O)O)N)C(=O)N</smiles> is a dipeptide composed of L-asparagine and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-serine.


The molecule <smiles>CC1=C(C(CCC1)(C)C)C=O</smiles> is a monoterpenoid formally derived from citral by cyclisation. It is a volatile compound produced by a cyanobacteria. It has a role as a bacterial metabolite.


The molecule <smiles>[H][C@@]12C[C@@H](O)C(=C)[C@H](CCc3ccoc3)[C@@]1(C)CCC[C@]2(C)C(O)=O</smiles> <smiles>[H][C@@]12C[C@@H](O)C(=C)[C@H](CCc3ccoc3)[C@@]1(C)CCC[C@]2(C)C(O)=O</smiles> is 7alpha-hydroxylambertianic acid. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>OC(=O)\C=C/c1ccccc1O</smiles> <smiles>OC(=O)\C=C/c1ccccc1O</smiles> is the cis-isomer of 2-coumaric acid. It is a conjugate acid of cis-2-coumarate . It is also related to or classified as 2-coumaric acid  .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(C)(C)O)O</smiles> is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyisobutanoic acid. It is a conjugate acid of a 2-hydroxyisobutanoyl-CoA(4-).


The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid. It is a conjugate base of a 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid.


The molecule <smiles>[C@@H]1(N2C(NC(=O)C(C2)C)=O)O[C@H](CO)[C@H](C1)O</smiles> <smiles>[C@@H]1(N2C(NC(=O)C(C2)C)=O)O[C@H](CO)[C@H](C1)O</smiles> is A pyrimidine 2'-deoxyribonucleoside having dihydrothymine as the nucleobase. It has the role of Mycoplasma genitalium metabolite . Its functional parent is thymidine . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside .


The molecule <smiles>CC(=O)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C</smiles> <smiles>CC(=O)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C</smiles> is annuionone D. It has the role of metabolite . It is also related to or classified as oxacycle .


The molecule <smiles>N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> <smiles>N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> is A dipeptide composed of L-glutamic acid and L-arginine joined by a peptide linkage. Its functional parent is L-glutamic acid . Its functional parent is L-arginine . It is also related to or classified as dipeptide  .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)F)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)F)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-(4-fluorobenzyl)-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 <smiles>C1=C(NC=N1)C[C@H](C(=O)[O-])[NH3+]</smiles> is a polar amino acid zwitterion restulting from the transfer of a proton from the carboxy group to the alpha-amino group of D-histidine. The major species at pH 7.3. It is a tautomer of a D-histidine.


The molecule <smiles>C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@]1(O)CO</smiles> <smiles>C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@]1(O)CO</smiles> is dianion of dTDP-L-dihydrostreptose arising from deprotonation of both free diphosphate OH groups. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCCCC1=C(C(=CC(=O)O1)O)C</smiles> is a 2-pyranone in which the hydrogens at positions 4, 5 and 6 of 2H-pyran-2-one are replaced by hydroxy, methyl and heptadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.


The molecule <smiles>[C@H]1(CC[C@@H](O1)O)COP(O)(=O)O</smiles> <smiles>[C@H]1(CC[C@@H](O1)O)COP(O)(=O)O</smiles> is A 2,3-dideoxyribose phosphate that is the 2,3-dideoxy analogue of beta-D-ribofuranose 5-phosphate. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as 2,3-dideoxyribose phosphate .


The molecule <smiles>CC1(C)C[C@H](O)C[C@@]2(C)OC(=O)C=C12</smiles> <smiles>CC1(C)C[C@H](O)C[C@@]2(C)OC(=O)C=C12</smiles> is loliolide. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>CC(C)C1=C(C(=O)C2=C(C1=O)[C@@H](C=C3[C@@]2(CCCC3(C)C)C)O)OC</smiles> is an abietane diterpenoid that is 5-dehydrohorminone in which the hydroxy group at position 12 is replaced by a methoxy group. Isolated from the roots of Salvia multicaulis, it exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is an abietane diterpenoid, an enol ether, a secondary alcohol and a member of p-quinones. It derives from a horminone.


The molecule <smiles>C1=CC(=CC2=C1C=CS2(=O)=O)[N+](=O)[O-]</smiles> is a member of the class of 1-benzothiophenes that is 1-benzothiophene-1,1-dioxide substituted at position 6 by a nitro group. Used as a radiosensitising agent for esophageal squamous cell carcinoma. It has a role as an antineoplastic agent, a STAT3 inhibitor and a radiosensitizing agent. It is a member of 1-benzothiophenes, a C-nitro compound and a sulfone.


The molecule <smiles>C[C@H](O)CC([O-])=O</smiles> <smiles>C[C@H](O)CC([O-])=O</smiles> is the conjugate base of (S)-3-hydroxybutyric acid. It is also related to or classified as 3-hydroxybutyrate  .


The molecule <smiles>O[C@H]1CCC(=O)N1[C@@H]1OCC=C1COC(=O)c1ccc[nH]1</smiles> <smiles>O[C@H]1CCC(=O)N1[C@@H]1OCC=C1COC(=O)c1ccc[nH]1</smiles> is brachystemidine D. It has the role of metabolite . It is also related to or classified as pyrroles .


The molecule <smiles>O[C@H](Cc1ccccc1)C([O-])=O</smiles> <smiles>O[C@H](Cc1ccccc1)C([O-])=O</smiles> is A (2R)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (R)-3-phenyllactic acid. It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid anion  . It is also related to or classified as 3-phenyllactate  .


The molecule <smiles>C/C(=C\\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)[NH2+]C)/CO</smiles> is an organic cation that is the conjugate acid of chanoclavine-I, obtained by protonation of the secondary amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a chanoclavine-I.


The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)O</smiles> is a chalcone that is (E)-chalcone bearing four additional hydroxy substituents at positions 2', 3, 4 and 4'. It has a role as a tyrosine kinase inhibitor, an antioxidant, an EC 1.1.1.21 (aldehyde reductase) inhibitor and an antineoplastic agent.


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(C=C)(C([H])=O)C)C(=O)NCC(=O)O)C(=O)O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(C=C)(C([H])=O)C)C(=O)NCC(=O)O)C(=O)O</smiles> is A glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 2-methyl-1-oxobut-3-en-2-yl group. It is a conjugate acid of S-(2-methyl-1-oxobut-3-en-2-yl)glutathione(1-) . It is also related to or classified as glutathione derivative .


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)[O-])C=O)CO</smiles> is a 3-oxo monocarboxylic acid anion that is the conjugate base of sordaricin, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a 3-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a sordaricin.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A ketocholestane that is cholestane which carries an oxo group at position 3. It is also related to or classified as ketocholestane .


The molecule <smiles>COC1CCC(=O)N1[C@@H]1OCC=C1COC(=O)c1ccc[nH]1</smiles> <smiles>COC1CCC(=O)N1[C@@H]1OCC=C1COC(=O)c1ccc[nH]1</smiles> is brachystemidine B. It has the role of metabolite . It is also related to or classified as pyrroles .


The molecule <smiles>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)C</smiles> <smiles>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)C</smiles> is N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-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-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=C(C2)F)F)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=C(C2)F)F)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-(3,4-difluorobenzyl)-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 <smiles>C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl</smiles> is a chlorophenylethane that is 2,2-bis(p-chlorophenyl)ethane substituted by two chloro groups at position 1. It is a metabolite of the organochlorine insecticide, DDT. It has a role as a xenobiotic metabolite. It is an organochlorine insecticide, a member of monochlorobenzenes and a chlorophenylethane.


The molecule <smiles>S(C(CC(O)=O)C(O)=O)CC(N)C(O)=O</smiles> <smiles>S(C(CC(O)=O)C(O)=O)CC(N)C(O)=O</smiles> is S-Cysteinosuccinic acid. It is also related to or classified as cysteine derivative , tricarboxylic acid .