The molecule <smiles>CCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-nonenoyl-CoA; major species at pH 7.3. It is a conjugate base of a trans-2-nonenoyl-CoA.


The molecule <smiles>CC1(C)Oc2ccc(cc2C=C1)-c1coc2cc(O)cc(O)c2c1=O</smiles> <smiles>CC1(C)Oc2ccc(cc2C=C1)-c1coc2cc(O)cc(O)c2c1=O</smiles> is A  hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5 and 7 and a 6,6-dimethyl-3,6-dihydro-2H-pyran across positions 3' and 4' respectively. It has been isolated from Ficus mucuso. It has the role of plant metabolite . Its functional parent is isoflavone . It is also related to or classified as hydroxyisoflavone .


The molecule <smiles>C/C(=C\\COP(=O)(O)OP(=O)(O)O)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCCC2(C)C)C</smiles> is a copalyl diphosphate. It is a conjugate acid of a 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate(3-). It is an enantiomer of a 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate.


The molecule <smiles>O=C\C(=N/CC(O)=O)\C=C\CCCC</smiles> <smiles>O=C\C(=N/CC(O)=O)\C=C\CCCC</smiles> is 1,3-octadienoylglycine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@@H]1C)C)OC)C</smiles> is (5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-14-(1-oxopropylamino)-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCC/C=C/CCCCCCCC(=O)[O-]</smiles> is a long-chain unsaturated fatty acid anion that is the conjugate base of hexadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an unsaturated fatty acid anion and a hexadecenoate. It is a conjugate base of a hexadec-9-enoic acid.


The molecule <smiles>CC1(C)Oc2cc3occ(-c4ccc(O)cc4)c(=O)c3c(O)c2C=C1</smiles> <smiles>CC1(C)Oc2cc3occ(-c4ccc(O)cc4)c(=O)c3c(O)c2C=C1</smiles> is alpinumisoflavone. It has the role of metabolite . It is also related to or classified as isoflavanones  .


The molecule <smiles>CC1=CCC(C1(C)C)CC=O</smiles> is an aldehyde that is acetaldehyde in which one of the methyl hydrogens is substituted by a 2,2,3-trimethylcyclopent-3-en-1-yl group. It is a constituent of the essential oil extracted from Angasomyrtus salina. It has a role as a fragrance and a plant metabolite. It is a monocyclic compound and an alpha-CH2-containing aldehyde. It derives from an acetaldehyde. It derives from a hydride of a cyclopentene.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C(=O)[O-])Cl</smiles> is a haloacetate(1-) resulting from the deprotonation of the carboxy group of chloroacetic acid. It derives from an acetate. It is a conjugate base of a chloroacetic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide(2-) in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It is a conjugate base of an alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0).


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)\C=C\c1ccc(O)cc1)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)\C=C\c1ccc(O)cc1)C2(C)C</smiles> is 3-O-trans-p-coumaroyltormentic acid. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>C[C@@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> <smiles>C[C@@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> is dianion of D-erythro-3-methylmalic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin A2 (where the newly formed stereocentre at position 11 has R-configuration). It is a prostanoid, a glutathione conjugate and an organic sulfide. It derives from a prostaglandin A2. It is a conjugate acid of a (R)-PGA2-S-glutathione conjugate(2-).


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3</smiles> is 2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. 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[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a trihydroxy-5beta-cholanic acid in which the three hydroxy groups are located at positions 3alpha, 7alpha and 12alpha together with a methyl substituent, with S-configuration, at position 23. It derives from a cholic acid.


The molecule <smiles>CC(C)=CCc1cc(ccc1O)-c1coc2c(C(C=C(C)C)c3cc(ccc3O)-c3coc4cc(O)cc(O)c4c3=O)c(O)cc(O)c2c1=O</smiles> <smiles>CC(C)=CCc1cc(ccc1O)-c1coc2c(C(C=C(C)C)c3cc(ccc3O)-c3coc4cc(O)cc(O)c4c3=O)c(O)cc(O)c2c1=O</smiles> is A hydroxyisoflavone, isoflavone dimer obtained from Ficus mucuso. It has the role of plant metabolite . It is also related to or classified as hydroxyisoflavone .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCC([C@@H](CC1)O)=O)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCC([C@@H](CC1)O)=O)C)C)CC(C)C</smiles> is Flavichalasine I. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


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@H](CCCCCCC(=O)O)O)O</smiles> is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (S)-3-hydroxydodecanedioic acid. It is a conjugate acid of a (S)-3-hydroxydecanedioyl-CoA(5-).


The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)CO)C[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]3CO)O)[C@@H](O)[C@@H](O)[C@@H]2O</smiles> <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)CO)C[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]3CO)O)[C@@H](O)[C@@H](O)[C@@H]2O</smiles> is an amino trisaccharide consisting of alpha-D-mannopyranose, beta-D-mannopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds. Its functional parent is alpha-D-Manp-(1->6)-beta-D-Manp . Its functional parent is beta-D-Manp-(1->4)-D-GlcpNAc . It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>Cc1ncc(C(O)=O)c(CO)c1O</smiles> <smiles>Cc1ncc(C(O)=O)c(CO)c1O</smiles> is A pyridinemonocarboxylic acid that is pyridine-3-carboxylic acid substituted by a hydroxy group at position 5, hydroxy methyl group at position 4 and a methyl group at position 6. It has the role of human urinary metabolite . Its functional parent is nicotinic acid . It is a conjugate acid of 5-pyridoxate . It is also related to or classified as methylpyridines , pyridinemonocarboxylic acid , monohydroxypyridine , hydroxymethylpyridine .


The molecule <smiles>OC(CCCC)C\C(=N\CC(O)=O)\C=O</smiles> <smiles>OC(CCCC)C\C(=N\CC(O)=O)\C=O</smiles> is 4-hydroxyoct-1-enoylglycine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C/C=C(/C)\\C(=O)O</smiles> is the (Z)-isomer of 2-methylbut-2-enoic acid. It is found in plant species of the family Apiaceae. It has a role as a plant metabolite. It derives from an isocrotonic acid.


The molecule <smiles>CC(C)=C[C@@H]1C[C@@](C)(Oc2ccc(cc12)-c1coc2cc(O)cc(O)c2c1=O)\C=C\c1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> <smiles>CC(C)=C[C@@H]1C[C@@](C)(Oc2ccc(cc12)-c1coc2cc(O)cc(O)c2c1=O)\C=C\c1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> is A hydroxyisoflavone, isoflavone dimer obtained from Ficus mucuso. It has the role of plant metabolite . It is also related to or classified as hydroxyisoflavone .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a branched tetrasaccharide consisting of beta-D-mannose having two alpha-D-mannosyl residues attached at the 3- and 6-positions as well as a beta-D-xylosyl residue at the 2-position. It has a role as a carbohydrate allergen.


The molecule <smiles>ClC1=C(OC)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)C5OC(C(O)C(C5O)O)CO)=O)OC(=O)CC)(O4)C)C)C3)=O)C</smiles> <smiles>ClC1=C(OC)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)C5OC(C(O)C(C5O)O)CO)=O)OC(=O)CC)(O4)C)C)C3)=O)C</smiles> is Ansamitocinoside P-2. It is also related to or classified as O-acyl carbohydrate , fatty acid derivative .


The molecule <smiles>[O-]P(=O)=O</smiles> is a divalent inorganic anion obtained by removal of both protons from phosphonic acid It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a phosphonate(1-).


The molecule <smiles>CC1=C[C@H](c2cc(ccc2O)-c2coc3cc(O)cc(O)c3c2=O)[C@@](C)(CC1)\C=C\c1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> <smiles>CC1=C[C@H](c2cc(ccc2O)-c2coc3cc(O)cc(O)c3c2=O)[C@@](C)(CC1)\C=C\c1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> is A hydroxyisoflavone, isoflavone dimer obtained from Ficus mucuso. It has the role of EC 3.2.1.31 (beta-glucuronidase) inhibitor . It has the role of plant metabolite . It is also related to or classified as hydroxyisoflavone .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)oc(cc4=O)-c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)oc(cc4=O)-c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide derivative that is luteolin  substituted by a 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of metabolite . It has the role of antibacterial agent . Its functional parent is luteolin . It is also related to or classified as neohesperidoside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as trihydroxyflavone , disaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 40:4 in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.


The molecule <smiles>COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1</smiles> <smiles>COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1</smiles> is an antibiotic isolated from various Streptomyces species. It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system. It has the role of anticoronaviral agent . It has the role of antimicrobial agent . It has the role of antiparasitic agent . It has the role of antineoplastic agent . It has the role of protein synthesis inhibitor . It has the role of DNA synthesis inhibitor . It has the role of bacterial metabolite . It is also related to or classified as organonitrogen heterocyclic antibiotic , monohydroxypyrrolidine .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A glycosylglucose consisting of a beta-D-xylopyranose residue and a D-glucopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-xylose . Its functional parent is D-glucopyranose . It is also related to or classified as glycosylglucose .


The molecule <smiles>CC(=CCN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N4C(=O)[C@@H]5CCCN5C(=O)[C@@]4([C@H]3O)O)C=C(C)C)C</smiles> is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi via a tryptophan-proline diketopiperazine intermediate. It has a role as a mycotoxin. It is an organic heteropentacyclic compound and an indole alkaloid.


The molecule <smiles>CCCCCC(=O)NCC(=O)c1ccc(O)cc1</smiles> <smiles>CCCCCC(=O)NCC(=O)c1ccc(O)cc1</smiles> is N-[2-(4-Hydroxyphenyl)-2-oxoethyl]hexanamide. It has the role of metabolite . It is also related to or classified as acetophenones .


The molecule <smiles>[H]\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(CO)[C@@]2([H])Cc1c3[nH]c2ccccc12</smiles> <smiles>[H]\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(CO)[C@@]2([H])Cc1c3[nH]c2ccccc12</smiles> is an indole alkaloid that is sarpagan bearing a hydroxy group at position 17. Its functional parent is sarpagan . It is also related to or classified as primary alcohol  . It is also related to or classified as indole alkaloid , tertiary amino compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O)O</smiles> is an amino disaccharide consisting of N-acetylneuraminic acid and D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is a member of neuraminic acids, an amino disaccharide and a member of acetamides.


The molecule <smiles>CS(=O)C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F</smiles> is a member of the class of imidazoles carrying 4-methylsulfinylphenyl, 4-pyridyl and 4-fluorophenyl substituents at positions 2, 4 and 5 respectively. An inhibitor of mitogen-activated protein kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, a Hsp90 inhibitor, a neuroprotective agent and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of imidazoles, a member of monofluorobenzenes, a member of pyridines and a sulfoxide.


The molecule <smiles>C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)CC(C)C)CC(=O)N)CO)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)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](CC2=CN=CN2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N5CCC[C@H]5C(=O)N)O</smiles> is a 32-membered heterodetic cyclic peptide comprising the sequence Cys-Ser-Asn-Leu-Ser-Thr-Cys-Val-Leu-Gly-Lys-Leu-Ser-Gln-Glu-Leu-His-Lys-Leu-Gln-Thr-Tyr-Pro-Arg-Thr-Asn-Thr-Gly-Ser-Gly-Thr-Pro-NH2 cyclised by a disulfide bridge between the two Cys residues at positions 1 and 7. It has a role as a metabolite and a bone density conservation agent. It is a heterodetic cyclic peptide, a polypeptide and a peptide hormone.


The molecule <smiles>CC(C)CCC(=O)NCC(=O)c1ccc(O)cc1</smiles> <smiles>CC(C)CCC(=O)NCC(=O)c1ccc(O)cc1</smiles> is N-[2-(4-Hydroxyphenyl)-2-oxoethyl]-4-methylpentanamide. It has the role of metabolite . It is also related to or classified as acetophenones .


The molecule <smiles>C1=CC=C(C(=C1)[N+](=O)[O-])OCC(=O)O</smiles> is a monocarboxylic acid comprising acetic acid substituted at the alpha carbon with a 2-nitrophenoxy group. It is a monocarboxylic acid, a C-nitro compound and an aromatic ether.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC=2C=CC=CC2O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC=2C=CC=CC2O)CO</smiles> is A beta-D-glucoside that is beta-D-glucopyranose in which the hydroxy group at position 1R is substituted by a (2-hydroxybenzyl)oxy group. It is isolated from the flowers of Filipendula ulmaria. It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as phenols  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=CC=N3)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=CC=N3)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having (11Z)-eicoseneoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.


The molecule <smiles>CSCCCCCC/C=N/O</smiles> is a 7-(methylsulfanyl)heptanal oxime in which the oxime moiety has E configuration. It is an omega-(methylsulfanyl)-(E)-alkanal oxime and a 7-(methylsulfanyl)heptanal oxime.


The molecule <smiles>CC(C)CC(=O)N\C=C\c1ccc(O)cc1</smiles> <smiles>CC(C)CC(=O)N\C=C\c1ccc(O)cc1</smiles> is N-[(E)-2-(4-Hydroxyphenyl)ethenyl]-3-methylbutanamide. It has the role of metabolite . It is also related to or classified as styrenes .


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO</smiles> is an L-gulofuranose in which the anomeric centre has beta- configuration. It is also related to or classified as L-gulofuranose  .


The molecule <smiles>C[C@H]1CC[C@H]2[C@H](C2(C)C)/C=C(/C(=O)/C=C/[C@@]3([C@@H](O3)C(=O)C1)C)\\C</smiles> is a macrocyclic diterpenoid isolated from the soft coral Sinularia microclavata and has been shown to exhibit cytotoxic activities against tumor cell lines. It has a role as an antineoplastic agent and a coral metabolite. It is a diterpenoid, a macrocycle, an enone and an epoxide.


The molecule <smiles>[H]C(=O)C(\CC(O)=O)=C/C=C(\O)C(O)=O</smiles> <smiles>[H]C(=O)C(\CC(O)=O)=C/C=C(\O)C(O)=O</smiles> is 5-formyl-2-hydroxyhepta-2,4-dienedioic acid. It is a conjugate acid of 5-formyl-2-hydroxyhepta-2,4-dienedioate . It is also related to or classified as muconic semialdehyde .


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)CC1CCC(=O)O1</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)CC1CCC(=O)O1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5-oxo-furan-2-acetic acid. Its functional parent is adipoyl-CoA . It is also related to or classified as acyl-CoA  . It is also related to or classified as gamma-lactone  .


The molecule <smiles>C[C@H](CN)C(=O)O</smiles> is the (R)-enantiomer of 3-aminoisobutyric acid. It is a conjugate acid of a (R)-3-aminoisobutyrate. It is an enantiomer of a (S)-3-aminoisobutyric acid. It is a tautomer of a (R)-3-aminoisobutyric acid zwitterion.


The molecule <smiles>CC(=O)NCC(=O)c1ccc(O)cc1</smiles> <smiles>CC(=O)NCC(=O)c1ccc(O)cc1</smiles> is N-[2-(4-Hydroxyphenyl)-2-oxoethyl]acetamide. It has the role of metabolite . It is also related to or classified as acetophenones .


The molecule <smiles>C1=C(C=[N+](C=C1C(=O)S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O</smiles> is an acyclic mixed acid anhydride obtained by condensation of one of the carboxy group of pyridinium-3-sulfanylcarbonyl-5-carboxylic acid mononucleotide with the phosphste group of AMP. It is an acyclic mixed acid anhydride, an adenosine 5'-phosphate and a pyridine nucleotide. It derives from an adenosine 5'-monophosphate and a pyridinium-3,5-biscarboxylic acid mononucleotide. It is a conjugate acid of a 1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate(3-).


The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N6CCOCC6C#N)O</smiles> is a member of morpholines, a nitrile, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an antineoplastic agent. It derives from a doxorubicin.


The molecule <smiles>Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34SSS[C@H]([C@H](C(N3O2)=O)N(C4=O)C)C5=C(O)C(OC)=C(OC)C=C5</smiles> <smiles>Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34SSS[C@H]([C@H](C(N3O2)=O)N(C4=O)C)C5=C(O)C(OC)=C(OC)C=C5</smiles> is Penigainamide A. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@@H](NC(=O)C)P(=O)(O)O</smiles> is a member of the class of acetamides obtained by formal condensation of acetic acid with the amino group of (S)-(1-aminoethyl)phosphonic acid. It is a member of acetamides and a member of phosphonic acids. It derives from a (S)-(1-aminoethyl)phosphonic acid. It is a conjugate acid of a [(S)-1-acetamidoethyl]phosphonate(1-).


The molecule <smiles>CCCC(=O)NCC(=O)c1ccc(O)cc1</smiles> <smiles>CCCC(=O)NCC(=O)c1ccc(O)cc1</smiles> is N-[2-(4-Hydroxyphenyl)-2-oxoethyl]butanamide. It has the role of metabolite . It is also related to or classified as acetophenones .


The molecule <smiles>COC1=CC(=CC(=C1[O-])O)C(=O)O</smiles> is a member of the class of benzoates that results from the removal of a proton from the carboxylic acid group of 3-O-methylgallic acid. It derives from a gallate. It is a conjugate base of a 3-O-methylgallic acid.


The molecule <smiles>OC([C@H]([C@H](CC)C)N[C@H]1[C@@]2([C@@]([C@@]3([C@]4([C@](O2)([C@H](O)C3)[H])OC4)C)([C@@H](C(=O)C1C)O)CO)[H])=O</smiles> <smiles>OC([C@H]([C@H](CC)C)N[C@H]1[C@@]2([C@@]([C@@]3([C@]4([C@](O2)([C@H](O)C3)[H])OC4)C)([C@@H](C(=O)C1C)O)CO)[H])=O</smiles> is DON-10-isoleucine. Its functional parent is deoxynivalenol . Its functional parent is L-isoleucine . It is also related to or classified as trichothecene  .


The molecule <smiles>CCOC1=CC=CC(=C1)C(=O)O</smiles> is an ethoxybenzoic acid carrying an ethoxy substituent at position 3. It derives from a benzoic acid. It is a conjugate acid of a 3-ethoxybenzoate.


The molecule <smiles>CC(C)CC(=O)NCC(=O)c1ccc(O)cc1</smiles> <smiles>CC(C)CC(=O)NCC(=O)c1ccc(O)cc1</smiles> is N-[2-(4-Hydroxyphenyl)-2-oxoethyl]-3-methylbutanamide. It has the role of metabolite . It is also related to or classified as acetophenones .


The molecule <smiles>C(CC(=O)N[C@@H](CS)C(=O)NCCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is the conjugate base of L-gamma-glutamyl-L-cysteinyl-beta-alanine having an anionic carboxy terminus and a zwitterionic gamma-glutamyl residue; major species at pH 7.3. It is a conjugate base of a L-gamma-glutamyl-L-cysteinyl-beta-alanine.


The molecule <smiles>O=C1OC2=C3C(=O)[C@H](OC(=O)C)[C@@H]([C@]3(CC[C@]4(C2=C1[C@@H](O)CC4)C)C)C(C)C</smiles> <smiles>O=C1OC2=C3C(=O)[C@H](OC(=O)C)[C@@H]([C@]3(CC[C@]4(C2=C1[C@@H](O)CC4)C)C)C(C)C</smiles> is Guanacastepene N. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC(=O)CC(=O)CC(O)=O</smiles> <smiles>CC(=O)CC(=O)CC(O)=O</smiles> is A dioxo monocarboxylic acid comprising hexanoic acid with the two oxo groups placed at the 3- and 5-positions. It is a conjugate acid of triacetate(1-) . It is also related to or classified as dioxo monocarboxylic acid , beta-diketone .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O</smiles> is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and (11Z)-icosenoyl respectively. It has a role as a human metabolite. It derives from an (11Z)-icos-11-enoic acid and an all-cis-8,11,14,17-icosatetraenoic acid.


The molecule <smiles>[H][C@]12O[C@@]1(C(=C)CO)C(=O)C=C1[C@@H](CC[C@H](C)[C@@]21C)OC(=O)C(O)(CO)CC(C)CC(C)C(C)O</smiles> <smiles>[H][C@]12O[C@@]1(C(=C)CO)C(=O)C=C1[C@@H](CC[C@H](C)[C@@]21C)OC(=O)C(O)(CO)CC(C)CC(C)C(C)O</smiles> is xylarenone E. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=C(NC(=C3C4=CNC5=CC=CC=C54)C(=O)O)C(=O)O</smiles> is a pyrroledicarboxylic acid that is pyrrole-2,5-dicarboxylic acid in which the hydrogens at positions 3 and 4 have been replaced by indol-3-yl groups. It has a role as a bacterial metabolite. It is a member of indoles and a pyrroledicarboxylic acid. It is a conjugate acid of a chromopyrrolate(2-).


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1NC(=O)C)CO[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1NC(=O)C)CO[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-L-fucopyanosyl derivatives, respectively. It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(5R,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide. 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@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O</smiles> is a tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine units in a linear sequence, all joined by beta-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(C)C1=C(C(=O)C2=C(C1=O)[C@@]3(C[C@@H]4[C@](C2)(O3)CCCC4(C)C)O)OC</smiles> is a tetracyclic diterpenoid isolated from Dracocephalum komarovii and has been shown to exhibit trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a tetracyclic diterpenoid, a bridged compound, a lactol and a member of p-quinones.


The molecule <smiles>[H][C@]12O[C@@]1(C(=C)CO)C(=O)C=C1[C@@H](CC[C@H](C)[C@@]21C)OC(=O)C(O)(CO)CC(C)CC(C)CC</smiles> <smiles>[H][C@]12O[C@@]1(C(=C)CO)C(=O)C=C1[C@@H](CC[C@H](C)[C@@]21C)OC(=O)C(O)(CO)CC(C)CC(C)CC</smiles> is Xylarenone D. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>Cc1c(O)ccc2c(O)c(N)c(=O)oc12</smiles> <smiles>Cc1c(O)ccc2c(O)c(N)c(=O)oc12</smiles> is A hydroxycoumarin that is 4,7-dihydroxycoumarin bearing additional amino and methyl substituents at positions 3 and 8 respectively. It has the role of metabolite . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>C[C@@H]1[C@H](C(=O)O[C@H]1[C@@H]2[C@H]([C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=CC(=O)C=C[C@]56C)C(=O)O2)C)C</smiles> is a withanolide that is 18,22:23,26-diepoxyergosta-1,4-diene substituted by oxo groups at positions 3, 18 and 26. It has been isolated from a Formosan soft coral Paraminabea acronocephala. It has a role as a coral metabolite. It is a gamma-lactone, an enone, an ergostanoid and a withanolide.


The molecule <smiles>[H]C(=O)N(CC1=Nc2c(NC1)nc(N)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>[H]C(=O)N(CC1=Nc2c(NC1)nc(N)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is the 10-formyl derivative of dihydrofolic acid. It is a conjugate acid of 10-formyldihydrofolate(2-) . It is also related to or classified as dihydrofolic acids .


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


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)CO)O)O)O)O)O</smiles> is an anthocyanidin 3-O-beta-D-sambubioside having delphinidin as the anthocyanidin component. It has a role as a metabolite and an apoptosis inducer. It derives from a delphinidin.


The molecule <smiles>[H][C@]12O[C@@]1(C(=C)CO)C(=O)C=C1[C@@H](CC[C@H](C)[C@@]21C)OC(=O)C(C)CC(C)CC(C)CC</smiles> <smiles>[H][C@]12O[C@@]1(C(=C)CO)C(=O)C=C1[C@@H](CC[C@H](C)[C@@]21C)OC(=O)C(C)CC(C)CC(C)CC</smiles> is Xylarenone C, (rel)-. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C1O[C@]21[C@]3([C@@]4([C@@](C=C(C)C([C@H]4O)=O)(O[C@@]2([C@H](OS(=O)(=O)O)C3)[H])[H])CO)C</smiles> <smiles>C1O[C@]21[C@]3([C@@]4([C@@](C=C(C)C([C@H]4O)=O)(O[C@@]2([C@H](OS(=O)(=O)O)C3)[H])[H])CO)C</smiles> is DON-3-sulfate. Its functional parent is deoxynivalenol . It is also related to or classified as trichothecene  .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)O)O)N</smiles> is dianion of ADP-L-glycero-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is a conjugate base of an ADP-L-glycero-D-manno-heptose.


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(C)O[C@@]12C(C)=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(C)O[C@@]12C(C)=O</smiles> is A cyclic ketal that is the 16alpha,17alpha-acetonide derivative of algestone. It has the role of anti-inflammatory drug . Its functional parent is algestone .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 20-oxo steroid , cyclic ketal .


The molecule <smiles>[H]C(=O)N(CC1CNC2=C(N1)C(=O)NC(N)=N2)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>[H]C(=O)N(CC1CNC2=C(N1)C(=O)NC(N)=N2)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A form of tetrahydrofolate that acts as a donor of formyl groups in anabolism. In these reactions 10-formyltetrahydrofolic acid is used as a substrate in formyltransferase reactions, which is important in purine biosynthesis. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 10-formyltetrahydrofolate(2-) . It is also related to or classified as formyltetrahydrofolic acid .


The molecule <smiles>[Mg++].[O-]C([O-])=O</smiles> <smiles>[Mg++].[O-]C([O-])=O</smiles> is A magnesium salt with formula CMgO3. Its hydrated forms, particularly the di-, tri-, and tetrahydrates occur as minerals. It has the role of fertilizer . It has the role of antacid . It is also related to or classified as organic magnesium salt , magnesium salt , carbonate salt , one-carbon compound .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC(=O)COP(=O)(O)O</smiles> is a 1-acylglycerone 3-phosphate in which the acyl group is specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1-linoleoylglycerone 3-phosphate(2-).


The molecule <smiles>[H][C@]12O[C@@]1(C(=C)CO)C(=O)C=C1[C@H](O)CC[C@H](C)[C@@]21C</smiles> <smiles>[H][C@]12O[C@@]1(C(=C)CO)C(=O)C=C1[C@H](O)CC[C@H](C)[C@@]21C</smiles> is xylarenone A, (rel)-. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>COC(=O)C[C@H]1C2=CC(=C(C=C2OC3=C1C4=C(C[C@H]([C@H](O4)C5=CC(=C(C=C5)O)O)O)C(=C3)O)O)O</smiles> is an organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthene substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy groups at positions 3, 5, 9 and 10 and a 2-methoxy-2-oxoethyl group at position 12 (the 2R,3R,12S stereoisomer). It is isolated from the barks of Trichilia catigua and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is an extended flavonoid, an organic heterotetracyclic compound, a polyphenol, a methyl ester and a member of catechols.


The molecule <smiles>S1[C@]2(N(C)C([C@@]1(NC2=O)CO)=O)CC3=CC=CC=C3</smiles> <smiles>S1[C@]2(N(C)C([C@@]1(NC2=O)CO)=O)CC3=CC=CC=C3</smiles> is 1-demethylhyalodendrin tetrasulfide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>COc1ccc(cc1OC)-c1cc(=O)c2c(O)c(OC)c(O)cc2o1</smiles> <smiles>COc1ccc(cc1OC)-c1cc(=O)c2c(O)c(OC)c(O)cc2o1</smiles> is A trimethoxyflavone that is flavone substituted by hydroxy groups at C-5 and C-7 and methoxy groups at C-6, C-3' and C-4' respectively. Isolated from Citrus reticulata and Salvia tomentosa, it exhibits anti-inflammatory, anti-ulcer and antineoplastic activities. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of anti-ulcer drug . It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor . It has the role of anti-inflammatory agent . It is also related to or classified as trimethoxyflavone , dihydroxyflavone .


The molecule <smiles>C([C@H](C(=O)C(=O)[O-])O)OP(=O)([O-])[O-]</smiles> is trianion of (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid arising from deprotonation of both the carboxyl and phosphate functions. It is an organophosphate oxoanion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid.


The molecule <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(=O)c4ccccc4)[C@@]4([H])[C@@H](OC(=O)CC)[C@@H](C)C[C@]4(O)C(=O)[C@@](C)(OC(C)=O)[C@]3([H])[C@@]1([H])C2(C)C</smiles> <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(=O)c4ccccc4)[C@@]4([H])[C@@H](OC(=O)CC)[C@@H](C)C[C@]4(O)C(=O)[C@@](C)(OC(C)=O)[C@]3([H])[C@@]1([H])C2(C)C</smiles> is Premyrsinol-3-propanoate-5-benzoate-7,13,17-triacetate. It has the role of metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>[H]C(=CC([H])=C(O)C(O)=O)C(=O)C([H])=CC(O)=O</smiles> <smiles>[H]C(=CC([H])=C(O)C(O)=O)C(=O)C([H])=CC(O)=O</smiles> is 2-hydroxy-6-oxonona-2,4,7-trienedioic acid. It is a conjugate acid of 2-hydroxy-6-oxonona-2,4,7-trienedioate . It is also related to or classified as nonatrienedicarboxylic acid .


The molecule <smiles>COC1=C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O</smiles> is a glycosyloxyflavone that is 4',5,7-trihydroxy-3-methoxyflavone attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a dihydroxyflavone, a monomethoxyflavone, a monosaccharide derivative, a beta-D-glucoside and a glycosyloxyflavone. It derives from a kaempferol.


The molecule <smiles>COC(=O)c1c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c2c1C</smiles> <smiles>COC(=O)c1c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c2c1C</smiles> is tetracenomycin F1 methyl ester. Its functional parent is tetracenomycin F1 . It is also related to or classified as methyl ester  . It is also related to or classified as tetracenecarboxylate ester .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group attached to the mannose residue and a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3 It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0).


The molecule <smiles>CC1=CC(=CC(=C1C(=O)OCC(=O)C[C@H](C)O)O)O</smiles> is a benzoate ester obtained by the formal condensation of o-orsellinic acid with (4S)-1,4-dihydroxypentan-2-one. Isolated from Chaetomium globosum, it exhibits cytotoxic activity towards cancer cell lines. It has a role as a metabolite, a Chaetomium metabolite and an antineoplastic agent. It is a benzoate ester and a member of resorcinols. It derives from an o-orsellinic acid.


The molecule <smiles>[H][C@]12CC(CO)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(=O)C(C)C)[C@H](OC\C=C/C=C/C=C/CCC)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O</smiles> <smiles>[H][C@]12CC(CO)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(=O)C(C)C)[C@H](OC\C=C/C=C/C=C/CCC)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O</smiles> is Euphorbia substance SPr 5. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CN1Cc2c3OCOc3cc(O)c2-c2ccc3cc4OCOc4cc3c12</smiles> <smiles>CN1Cc2c3OCOc3cc(O)c2-c2ccc3cc4OCOc4cc3c12</smiles> is A benzophenanthridine alkaloid comprising dihydrosanguinarine carrying a hydroxy substituent at the 10-position. It is also related to or classified as benzophenanthridine alkaloid .


The molecule <smiles>C(CCN)CC(C(F)F)(C(=O)O)N</smiles> is a fluoroamino acid that is lysine with a difluoromethyl group at position 2. It has a role as a metabolite. It derives from a lysine.


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)CC4=CN=CC=C4</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)CC4=CN=CC=C4</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-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>OCCCCCCCCCC(O)=O</smiles> <smiles>OCCCCCCCCCC(O)=O</smiles> is A 10-carbon, omega-hydroxy fatty acid, shown to be the preferred hydroxylation product (together with the 9-OH isomer) of capric acid in biosystems, and used as a standard in lipid assays; reported to have cytotoxic effects. Its functional parent is decanoic acid . It is a conjugate acid of 10-hydroxycaprate . It is also related to or classified as omega-hydroxy-medium-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>O(C1=C(C(O)=C(C(O)=C1)CO)C)C</smiles> <smiles>O(C1=C(C(O)=C(C(O)=C1)CO)C)C</smiles> is 2-(hydroxymethyl)-5-methoxy-4-methylbenzene-1,3-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C([C@@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O)O</smiles> is a ketogluconic acid that is L-gluconic acid in which the hydroxy group at position 2 has been oxidized to a keto group. It has a role as a human metabolite. It is an enantiomer of an iduronic acid.


The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@](C)(C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O</smiles> <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@](C)(C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O</smiles> is Euphorprolitherin B. It has the role of metabolite . It is also related to or classified as benzoate ester .


The molecule <smiles>C1=C(C=NC=C1N)C(=O)O</smiles> is an aminonicotinic acid in which the amino group is situated at position 5 of the pyridine ring. It has a role as a metabolite. It is an aromatic amine, an aminopyridine and an aminonicotinic acid. It derives from a nicotinic acid.


The molecule <smiles>CCC(C)C1OC(=O)\C=C\C=C\C=C\C=C\C2OC(CC2O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)\C=C\C1C</smiles> <smiles>CCC(C)C1OC(=O)\C=C\C=C\C=C\C=C\C2OC(CC2O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)\C=C\C1C</smiles> is A macrolide isolated from the reed rhizosphere soil-derived Streptomyces sp. CHQ-64. It has the role of bacterial metabolite . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as macrolide  .    It is also related to or classified as enoate ester  . It is also related to or classified as polyol , monohydroxytetrahydrofuran , polyene .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> is N-[(4R,7R,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. 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]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=C\CCC(O)=O</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=C\CCC(O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2,3-didehydroadipic acid. Its functional parent is adipoyl-CoA . It is also related to or classified as acyl-CoA  .


The molecule <smiles>Oc1cccc(Oc2ccccc2[O-])c1[O-]</smiles> <smiles>Oc1cccc(Oc2ccccc2[O-])c1[O-]</smiles> is A phenolate anion obtained by selective deprotonation of the 2- and 2'-hydroxy groups of 2,2',3-trihydroxydiphenyl ether. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .


The molecule <smiles>C1=CC(=C[C@H]([C@@H]1O)O)C(=O)O</smiles> is a cyclohexadienecarboxylic acid that is cyclohexa-1,5-diene-1-carboxylic acid carrying two hydroxy substituents at positions 3 and 4 (the 3R,4R-stereoisomer). It is a cyclohexadienecarboxylic acid, a cyclohexadienediol and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylate.


The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@](C)(C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O)OC(=O)c1ccccc1</smiles> <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@](C)(C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O)OC(=O)c1ccccc1</smiles> is Proliferin B. It has the role of metabolite . It is also related to or classified as benzoate ester .


The molecule <smiles>C1=CC(=CC=C1C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F)O</smiles> is a member of the class of imidazoles that is 1H-imidazole in which the hydrogens at positions 2, 4, and 5 are replaced by 4-hydroxyphenyl, pyridin-4-yl, and 4-fluorophenyl groups, respectively. It is a widely used inhibitor of mitogen-activated protein kinase (MAPK) alpha and beta. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an apoptosis inducer. It is a member of imidazoles, a member of phenols, a member of pyridines and an organofluorine compound.


The molecule <smiles>C([C@@H]([C@@H](CO)O)O)C(=O)O</smiles> is a pentonic acid that is the 2-deoxy derivative of D-ribonic acid. It has a role as a human metabolite. It derives from a D-ribonic acid. It is a conjugate acid of a 2-deoxy-D-ribonate.


The molecule <smiles>CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is an N-acetylmannosamine having D-configuration. It has the role of bacterial metabolite . It is also related to or classified as N-acyl-D-mannosamine  . It is also related to or classified as N-acetyl-D-hexosamine  . It is also related to or classified as N-acetylmannosamine .


The molecule <smiles>C[C@H]1[C@H](C[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</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-beta-L-colitose. It is a conjugate base of a GDP-beta-L-colitose.


The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@](C)(C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O)OC(=O)C(C)C</smiles> <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@](C)(C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O)OC(=O)C(C)C</smiles> is Proliferin A. It has the role of metabolite . It is also related to or classified as benzoate ester .


The molecule <smiles>O1C(/C(/C2C1C3=C(C2)C=CC=C3)=C/OC4OC(C(=C4)C)=O)=O</smiles> <smiles>O1C(/C(/C2C1C3=C(C2)C=CC=C3)=C/OC4OC(C(=C4)C)=O)=O</smiles> is an indenofuran that is (3E)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one which is substituted at position 3 by a ({[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene) group. It is also related to or classified as indenofuran , synthetic strigolactone .


The molecule <smiles>CP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphonate OH and three of the four triphosphate OH groups of alpha-D-ribose 1-methylphosphonate 5-triphosphate. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of an alpha-D-ribose 1-methylphosphonate 5-triphosphate. It is a conjugate acid of an alpha-D-ribose 1-methylphosphonate 5-triphosphate(5-).


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.O=[Mo+4]</smiles> is an organophosphate oxoanion arising from deprotonation of the four diphosphate OH groups of molybdate-bis(molybdopterin guanine dinucleotide); major species at pH 7.3. It is an organophosphate oxoanion and a Mo-molybdopterin cofactor. It is a conjugate base of a Mo(=O)-bis(molybdopterin guanine dinucleotide).


The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O</smiles> <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O</smiles> is Proliferin C. It has the role of metabolite . It is also related to or classified as benzoate ester .


The molecule <smiles>CC(=O)O[C@@H]1[C@H]2C3=C(C4=C(C=C3CC[N+]2(C(C5=C1C=CC(=C5OC)OC)O)C)OCO4)O</smiles> is a quaternary ammonium ion that is (13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine which carries a hydroxy group at position 8. It derives from a (13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine.


The molecule <smiles>O=C(N[C@H](C(O)O)C(C)C)NCCCC(=O)O</smiles> <smiles>O=C(N[C@H](C(O)O)C(C)C)NCCCC(=O)O</smiles> is Gaburedin D. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> is 1-[(5S,6R,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-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>O([C@@H]1[C@@H](NC(=O)C)C(O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)C(O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 4-methoxy-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-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>OC(CCCCC)/C(=N\CC(O)=O)/C=O</smiles> <smiles>OC(CCCCC)/C(=N\CC(O)=O)/C=O</smiles> is 3-hydroxyoct-1-enoylglycine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)O[C@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)CO)CO)O)NC(=O)C)CO)O)O</smiles> is a linear amino pentasaccharide comprising N-acetyl-alpha-D-galactosamine, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3), (1->3), (1->4) and (1->4). It is an amino pentasaccharide and a galactosamine oligosaccharide.


The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(=O)c1cccnc1)[C@]1(C)OC[C@]3([C@H](OC(=O)c4ccccc4)C=C[C@H](C(C)=C)[C@@]13[H])[C@H]2OC(C)=O</smiles> <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(=O)c1cccnc1)[C@]1(C)OC[C@]3([C@H](OC(=O)c4ccccc4)C=C[C@H](C(C)=C)[C@@]13[H])[C@H]2OC(C)=O</smiles> is 14-deoxo-3-O-propionyl-5,15-di-O-acetyl-7-O-benzoylmyrsinol-14beta-nicotinoate. It has the role of metabolite . It is also related to or classified as benzoate ester .


The molecule <smiles>CC1(CC(CO1)C2=CC=C(C=C2)OCCCCCC(=O)O)C</smiles> is a monocarboxylic acid that is caproic (hexanoic) acid substituted at C-6 by a 4-(5,5-dimethyltetrahydrofuran-3-yl)phenoxy group. It is an aromatic ether and a monocarboxylic acid.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cc1cc(O)cc(=O)o1</smiles> <smiles>Cc1cc(O)cc(=O)o1</smiles> is triacetate lactone. It is a conjugate acid of triacetate lactone oxoanion . It is also related to or classified as 2-pyranones .


The molecule <smiles>C[C@H](C[C@@H](C(=O)C(C)(C)O)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C</smiles> is a hydroxycalciol that is 25-hydroxyvitamin D3 carrying an additional hydroxy group at position 23 (with 23S-configuration) and an oxo group at position 24. An intermediate in the degradation pathway of 25-OH-vitamin D3. It has a role as a human metabolite. It is an oxocalciol, a hydroxycalciol, a member of D3 vitamins, a triol, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.


The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(=O)c4ccccc4)C=C[C@H](C(C)=C)[C@@]13[H])[C@@H]2OC(C)=O</smiles> <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(=O)c4ccccc4)C=C[C@H](C(C)=C)[C@@]13[H])[C@@H]2OC(C)=O</smiles> is Euphorprolitherin C. It has the role of metabolite . It is also related to or classified as benzoate ester .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C\\C(=O)O</smiles> is a 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid in which the double bond has cis-configuration. It has been isolated from the shoots of alfalfa. It has a role as a plant metabolite.


The molecule <smiles>[H][C@]12CCC(C)=C([C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)C2(C)C</smiles> <smiles>[H][C@]12CCC(C)=C([C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)C2(C)C</smiles> is 10beta-hydroxytaxa-4(20),11-dien-5alpha-yl acetate. It is also related to or classified as acetate ester  . It is also related to or classified as taxane diterpenoid .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(5S,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C[C@H]([C@@H](C(/C=C\\C/C=C\\CCCC(=O)O)O)O)O</smiles> is a trioxilin having (all-cis 5,8,14) double bond configuration; and 10-, (11S)- and (12R)-hydroxy substituents. It derives from an all-cis-icosa-5,8,14-trienoic acid. It is a conjugate acid of a trioxilin B3(1-).


The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)OC[C@]3([C@H](OC(=O)c4ccccc4)C=C[C@H](C(C)=C)[C@@]13[H])[C@H]2OC(C)=O</smiles> <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)OC[C@]3([C@H](OC(=O)c4ccccc4)C=C[C@H](C(C)=C)[C@@]13[H])[C@H]2OC(C)=O</smiles> is 14-deoxo-3-O-propionyl-5,15-di-O-acetyl-7-O-benzoylmyrsinol-14beta-acetate. It has the role of metabolite . It is also related to or classified as benzoate ester .


The molecule <smiles>CC/C=C\\C[C@H]1[C@H](C=CC1=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 an oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoic acid. It is an oxo-fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid. It is a conjugate acid of a (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA(4-).


The molecule <smiles>[H]C(=O)C(\C)=C/C=C(/O)C(O)=O</smiles> <smiles>[H]C(=O)C(\C)=C/C=C(/O)C(O)=O</smiles> is A muconic semialdehyde compound having a hydroxy substituent at the 2-position and a methyl substituent at the 5-position. It is also related to or classified as muconic semialdehyde , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C1O[C@]21[C@]3([C@@]4([C@@]([C@@H]([C@@H](C)C([C@H]4O)=O)SC[C@H](N)C(O)=O)(O[C@@]2([C@H](O)C3)[H])[H])CO)C</smiles> <smiles>C1O[C@]21[C@]3([C@@]4([C@@]([C@@H]([C@@H](C)C([C@H]4O)=O)SC[C@H](N)C(O)=O)(O[C@@]2([C@H](O)C3)[H])[H])CO)C</smiles> is DON-10-S-cysteine. Its functional parent is deoxynivalenol . Its functional parent is L-cysteine . It is also related to or classified as trichothecene  .


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)S(=O)(=O)C4=CC=C(C=C4)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)S(=O)(=O)C4=CC=C(C=C4)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-(4-methylphenyl)sulfonyl-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@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@@H](OC(=O)c5ccccc5)[C@]5(C[C@H](C)[C@H](OC(=O)CCC)[C@]5([H])[C@H]3OC(C)=O)OC(C)=O)[C@]4([H])[C@@]1([H])C2(C)C</smiles> <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@@H](OC(=O)c5ccccc5)[C@]5(C[C@H](C)[C@H](OC(=O)CCC)[C@]5([H])[C@H]3OC(C)=O)OC(C)=O)[C@]4([H])[C@@]1([H])C2(C)C</smiles> is Euphorbiaproliferin J. It has the role of metabolite .  It is also related to or classified as butyrate ester  . It is also related to or classified as monoterpenoid .


The molecule <smiles>OC1Oc2cc(O)cc(O)c2C(=O)C1c1ccc(O)cc1</smiles> <smiles>OC1Oc2cc(O)cc(O)c2C(=O)C1c1ccc(O)cc1</smiles> is A hydroxyisoflavanone that is 2,3-dihydrogenistein with a hydroxy substituent at position 2. Its functional parent is genistein . It is a conjugate acid of 2-hydroxy-2,3-dihydrogenistein-7-olate . It is also related to or classified as hydroxyisoflavanone .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC(=C(C=C6)O)OC)O)CO)O)O</smiles> is a trihydroxyflavone that is the 4'''-O-sinapoyl derivative of isoscoparin 2''-O-arabinoside. It has a role as a metabolite. It is a monomethoxyflavone, a trihydroxyflavone, a C-glycosyl compound, a disaccharide derivative and a cinnamate ester. It derives from an isoscoparin and a trans-sinapic acid.


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC(CO)CO</smiles> is a 2-monoglyceride where the acyl group is tetradecanoyl (myristoyl). It is a 2-monoglyceride, a monoacylglycerol 14:0 and a tetradecanoate ester.


The molecule <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@@H](OC(=O)c5ccccc5)[C@]5(C[C@H](C)[C@H](OC(=O)CC)[C@]5([H])[C@H]3OC(C)=O)OC(C)=O)[C@]4([H])[C@@]1([H])C2(C)C</smiles> <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@@H](OC(=O)c5ccccc5)[C@]5(C[C@H](C)[C@H](OC(=O)CC)[C@]5([H])[C@H]3OC(C)=O)OC(C)=O)[C@]4([H])[C@@]1([H])C2(C)C</smiles> is Euphorbiaproliferin I. It has the role of metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>[C@@]123[C@@](N(C4=C1C=CC(=C4)O)C)([C@]([C@@H]([C@]5([C@@]2(N(CC=C5)CC3)[H])CC)O)(C(=O)OC)O)[H]</smiles> <smiles>[C@@]123[C@@](N(C4=C1C=CC(=C4)O)C)([C@]([C@@H]([C@]5([C@@]2(N(CC=C5)CC3)[H])CC)O)(C(=O)OC)O)[H]</smiles> is A derivative of vindoline lacking the 11-O-methyl and 17-O-acetyl substituents. Its functional parent is vindoline . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as vinca alkaloid .


The molecule <smiles>C1CN2CN1CN3CCN(C3)C2</smiles> is an azatricycloalkane that is tricyclo(6.2.1.1(3,6))dodecane in which the four bridgehead CH groups are replaced by nitrogen atoms. It is a bridged compound, a tetramine and an azatricycloalkane.


The molecule <smiles>ClC=C(Cl)Cl</smiles> <smiles>ClC=C(Cl)Cl</smiles> is A member of the class of  chloroethenes that is ethene substituted by chloro groups at positions 1, 1 and 2. It has the role of inhalation anaesthetic . It has the role of mouse metabolite . It is also related to or classified as chloroethenes .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OCC(O)CO)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OCC(O)CO)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylglycerol that is 1-O-(alpha-D-glucosyl)glycerol in which the hydroxy group at position 2 of the glucose ring has been converted to the corresponding alpha-D-galactopyranoside. Its functional parent is 1-O-(alpha-D-glucosyl)glycerol . It is also related to or classified as glycosylglycerol .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine.


The molecule <smiles>[C@H]1(O[C@H](COC(CC(O)=O)=O)[C@@H](OC(=O)CC(=O)O)[C@H](O)[C@H]1O)OC=2C=3C(C=C(O)C2)=[O+]C(=C(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(/C=C/C5=CC=C(C=C5)O)=O)C3)C6=CC=C(O)C=C6</smiles> <smiles>[C@H]1(O[C@H](COC(CC(O)=O)=O)[C@@H](OC(=O)CC(=O)O)[C@H](O)[C@H]1O)OC=2C=3C(C=C(O)C2)=[O+]C(=C(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(/C=C/C5=CC=C(C=C5)O)=O)C3)C6=CC=C(O)C=C6</smiles> is an anthocyanin cation that is pelargonidin in which the hydroxy group at position 3 is substituted by a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl group and the hydroxy group at position 5 is substituted by a 4,6-bis-O-(carboxyacetyl)-beta-D-glucopyranosyl group. It has the role of plant metabolite . Its functional parent is pelargonidin . It is also related to or classified as anthocyanin cation  .


The molecule <smiles>CC(/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\CO</smiles> <smiles>CC(/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\CO</smiles> is 11-cis-retinol. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as retinol  .


The molecule <smiles>[NH4+].O.[O-]P(=O)([O-])[O-].[Mg+2]</smiles> is a hydrate that is the monohydrate of ammonium magnesium phosphate. A constituent of urinary calculi. It has a role as a fertilizer. It contains an ammonium magnesium phosphate.


The molecule <smiles>OC(=O)CC\C=C\C(O)=O</smiles> <smiles>OC(=O)CC\C=C\C(O)=O</smiles> is A 6-carbon, monounsaturated dicarboxylic acid having a trans-double bond at C-2; a possible metabolite of adipic acid. It is also related to or classified as 2-hexenedioic acid  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CCOCC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CCOCC4</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O</smiles> is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-heptadecanoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-heptadecanoyl-sn-glycero-3-phosphate.


The molecule <smiles>[H][C@]12[C@@H](OC(C)=O)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(=O)c4ccccc4)C=C[C@H](C(C)=C)[C@@]13[H])[C@@H]2OC(C)=O</smiles> <smiles>[H][C@]12[C@@H](OC(C)=O)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(=O)c4ccccc4)C=C[C@H](C(C)=C)[C@@]13[H])[C@@H]2OC(C)=O</smiles> is Euphorbiaproliferin H. It has the role of metabolite . It is also related to or classified as benzoate ester .


The molecule <smiles>C([C@@H]([C@@H]([C@@H](CO)O)O)O)NC1=C(C(=O)NC(=O)N1)N=CC=O</smiles> is an aminouracil that is D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 6-amino-5-(2-oxoethylideneamino)uracil. Unstable mucosal-associated invariant T (MAIT)-activating antigen, formed by non-enzymatic reaction between 5-amino-6-D-ribitylaminouracil and glyoxal. It has a role as an antigen.


The molecule <smiles>[H+].[H+].[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1</smiles> <smiles>[H+].[H+].[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1</smiles> is thiethylperazine maleate. It has the role of anticoronaviral agent . It is also related to or classified as maleate salt .


The molecule <smiles>O(C=1C(=C(O)C=C(OC)C1)CO)C</smiles> <smiles>O(C=1C(=C(O)C=C(OC)C1)CO)C</smiles> is 2-(hydroxymethyl)-3,5-dimethoxyphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O</smiles> is a ring assembly that consists of robinetinidol attached to a gallocatechin unit resulting in a bond between C-4 of the pyran ring and C-8 of the benzopyran ring. It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a catechin and a ring assembly. It derives from a robinetinidol and a gallocatechin.


The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@H](C(C)=C)[C@@]13[H])[C@@H]2OC(C)=O</smiles> <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@H](C(C)=C)[C@@]13[H])[C@@H]2OC(C)=O</smiles> is Euphorbiaproliferin G. It has the role of metabolite . It is also related to or classified as oxolanes .


The molecule <smiles>C1=C(C(=O)OC1(CC(=O)[O-])Cl)Cl</smiles> is the conjugate base of 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid; major species at pH 7.3. It is a monocarboxylic acid anion and an organochlorine compound. It derives from a but-2-en-4-olide. It is a conjugate base of a 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid.


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


The molecule <smiles>CC(=O)O[C@H]1C[C@@]2([C@@H]3[C@@H](CC[C@@]2(C[C@H]1OC(=O)C)O)[C@]4(CC[C@@H]([C@]4(C(=O)[C@H]3O)C)C5=COC(=O)C=C5)O)C</smiles> is a defensive steroid lactone that is produced by males of the species Photinus pyralis. It is a 5beta-hydroxy steroid, a steroid ester, a 14beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 12-oxo steroid, a member of 2-pyranones, a steroid lactone and a secondary alpha-hydroxy ketone. It derives from a hydride of a 5beta-bufanolide.


The molecule <smiles>C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OCO4)[C@H](O1)C6=CC7=C(C=C6)OCO7</smiles> is a beta-D-glucoside that is sesaminol in which the hydroxy group at position 5 is substituted by a beta-D-glucopyranoside group. A metabolite found in sesame seeds. It has a role as a plant metabolite. It is a beta-D-glucoside, a furofuran and a member of benzodioxoles. It derives from a sesaminol.


The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@H](C(C)=C)[C@@]13[H])[C@@H]2OC(C)=O</smiles> <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@H](C(C)=C)[C@@]13[H])[C@@H]2OC(C)=O</smiles> is Euphorbiaproliferin F. It has the role of metabolite . It is also related to or classified as benzoate ester .


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,9S,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]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@]5(O4)C[C@@H](CO5)O)C)C)O)C)O[C@H]6C[C@@H]7[C@]([C@@H](C[C@@H]8[C@@H](O7)C/C=C\\C[C@@H]9[C@@H](O8)C=C[C@@H]2[C@@H](O9)C=C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)[C@@H]([C@@H]3[C@@H](O2)CC=C[C@@H](O3)/C=C/[C@@H](CO)O)O)O)(O[C@@H]6C1)C</smiles> is a ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered rings and a spiro-fused five-membered ring. A commonly encountered fish toxin. It has a role as a metabolite.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC\C=C(C)\C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC\C=C(C)\C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> is the 11-cis-isomer of retinyl palmitate. It has the role of human metabolite . Its functional parent is 11-cis-retinol .  It is also related to or classified as 11-cis-retinyl ester  . It is also related to or classified as retinyl palmitate .


The molecule <smiles>C1=CC(=C(C(=C1)Cl)C(=O)O)Cl</smiles> is a chlorobenzoic acid carrying two chloro groups at positions 2 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It derives from a benzoic acid. It is a conjugate acid of a 2,6-dichlorobenzoate.


The molecule <smiles>[H][C@@]12C[C@](C)(OC(C)=O)[C@]1([H])[C@@]1([H])[C@@]3(C)OC[C@@]1([C@H](OC(C)=O)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)C[C@]1(O)[C@H]3OC(=O)c1ccccc1)C(=O)[C@@H]2OC(=O)c1ccccc1</smiles> <smiles>[H][C@@]12C[C@](C)(OC(C)=O)[C@]1([H])[C@@]1([H])[C@@]3(C)OC[C@@]1([C@H](OC(C)=O)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)C[C@]1(O)[C@H]3OC(=O)c1ccccc1)C(=O)[C@@H]2OC(=O)c1ccccc1</smiles> is Euphorbiaproliferin E. It has the role of metabolite . It is also related to or classified as benzoate ester .


The molecule <smiles>C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C(=O)C(C)(C)OC)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(C(C)(C)OC)O</smiles> is a carotenoid ether that is spirilloxanthin substituted at positions 2 and 2' by oxo and hydroxy groups respectively. It is a carotenone, a carotenoid ether and a carotenol. It derives from a spirilloxanthin.


The molecule <smiles>[H]C1=C([H])C(C)(C)CC=C(C)CCC=C(C)C1</smiles> <smiles>[H]C1=C([H])C(C)(C)CC=C(C)CCC=C(C)C1</smiles> is alpha-humulene. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as humulene .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CCC)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CCC)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](CO)O</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-oleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@@]3([C@@H]2OC(C)=O)C(=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O</smiles> <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@@]3([C@@H]2OC(C)=O)C(=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O</smiles> is Euphorbiaproliferin D. It has the role of metabolite . It is also related to or classified as benzoate ester .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC(=O)O</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and succinyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a hemisuccinate. It derives from a succinic acid. It is a conjugate acid of a 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine(1-).


The molecule <smiles>CCCCCCCCCCCC(O)CC(=O)O[C@@H]1[C@@H]([NH3+])C(O[C@H](CO)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CCCCCCCCCCCC(O)CC(=O)O[C@@H]1[C@@H]([NH3+])C(O[C@H](CO)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine, having an  anionic diphosphate function and a protonated primary amino group. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>O(C1=C(C(O)=C(C(O)=C1O)C)C)C</smiles> <smiles>O(C1=C(C(O)=C(C(O)=C1O)C)C)C</smiles> is 6-methoxy-3,5-dimethylbenzene-1,2,4-triol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O[C@@]1([C@]2([C@@]3([C@@](C(C(C)C([C@H]3O)=O)[H])(O[C@@]1([C@H](O)C2)[H])[H])CO)C)CSC[C@H](N)C(O)=O</smiles> <smiles>O[C@@]1([C@]2([C@@]3([C@@](C(C(C)C([C@H]3O)=O)[H])(O[C@@]1([C@H](O)C2)[H])[H])CO)C)CSC[C@H](N)C(O)=O</smiles> is DON-13-S-cysteine. Its functional parent is deoxynivalenol . Its functional parent is L-cysteine . It is also related to or classified as trichothecene  .


The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)/C</smiles> is a member of the class of rifamycins that is a a semisynthetic antibiotic derived from Amycolatopsis rifamycinica (previously known as Amycolatopsis mediterranei and Streptomyces mediterranei) It has a role as an EC 2.7.7.6 (RNA polymerase) inhibitor, a DNA synthesis inhibitor, an antitubercular agent, a leprostatic drug, an Escherichia coli metabolite, a protein synthesis inhibitor, a neuroprotective agent, an angiogenesis inhibitor, a pregnane X receptor agonist and an antineoplastic agent. It is a N-iminopiperazine, a N-methylpiperazine, a hydrazone, a cyclic ketal, a semisynthetic derivative and a member of rifamycins. It is a tautomer of a rifampicin zwitterion.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(=O)[O-]</smiles> is a UDP-N-acetyl-3-O-(1-carboxylatovinyl)-D-glucosamine(3-) in which the anomeric centre of the glucosamine fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-3-O-(1-carboxyvinyl)-alpha-D-glucosamine.


The molecule <smiles>[H][C@]12[C@@H](OC(=O)C(C)C)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)OC[C@@]3([C@@H]2OC(C)=O)C(=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O</smiles> <smiles>[H][C@]12[C@@H](OC(=O)C(C)C)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)OC[C@@]3([C@@H]2OC(C)=O)C(=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O</smiles> is Euphorbiaproliferin C. It has the role of metabolite . It is also related to or classified as oxolanes .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OC[C@H](COP(=O)(O)OCCN)O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl. It has a role as a metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 22:6. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>[O-]C(=O)CC[c-]1[nH]c[nH+]c1=O</smiles> <smiles>[O-]C(=O)CC[c-]1[nH]c[nH+]c1=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-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>CC1=CC(=O)C2=C(C=C3C=C(C(=C(C3=C2O1)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)CC(O5)(C)O)OC)O</smiles> is a dimeric naphthopyran with formula C32H28O11, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic hemiketal, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone.


The molecule <smiles>[H][C@]12[C@@H](OC(=O)CCC)[C@@](C)(C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O)OC(=O)c1ccccc1</smiles> <smiles>[H][C@]12[C@@H](OC(=O)CCC)[C@@](C)(C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O)OC(=O)c1ccccc1</smiles> is Euphorbiaproliferin B, (rel)-. It has the role of metabolite .  It is also related to or classified as butyrate ester  . It is also related to or classified as benzoate ester .


The molecule <smiles>CC(=O)NC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N)N)N)O)O</smiles> is an N(6')-acetylkanamycin derived from kanamycin B. It derives from a kanamycin B. It is a conjugate base of a N(6')-acetylkanamycin B(4+).


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


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2-methoxy-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-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>C/C=C\\1/C[C@H]([C@@](C(=O)OCC2=CC[NH+]3[C@H]2[C@@H](CC3)OC1=O)(C)O)C</smiles> is an organic cation obtained by protonation of the tertiary amino group of senecionine; major structure at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a senecionine.


The molecule <smiles>C1CC(=[N+](C1)CC2=C(C(=O)NC(=O)N2)Cl)N</smiles> is a carboxamidinium ion obtained by protonation of the amidine function of tipiracil. It is a conjugate acid of a tipiracil.


The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@](C)(C[C@]1(OC(C)=O)[C@H](OC(=O)C(C)C)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O)OC(=O)C(C)C</smiles> <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@](C)(C[C@]1(OC(C)=O)[C@H](OC(=O)C(C)C)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O)OC(=O)C(C)C</smiles> is Euphorbiaproliferin A, (rel)-. It has the role of metabolite . It is also related to or classified as carbonyl compound .


The molecule <smiles>C#C[C@H]([C@@H](C(=O)O)N)O</smiles> is a non-proteinogenic L-alpha-amino acid that is L-propargylglycine which is carrying a hydroxy group at the 3R position. It has a role as an antimetabolite, an antibacterial agent, a bacterial metabolite and a fungal metabolite. It is a terminal acetylenic compound and a non-proteinogenic L-alpha-amino acid. It derives from a L-propargylglycine. It is a tautomer of a L-beta-ethynylserine zwitterion.


The molecule <smiles>[O-]C(=O)C(\Cl)=C/C=C(/Cl)C([O-])=O</smiles> <smiles>[O-]C(=O)C(\Cl)=C/C=C(/Cl)C([O-])=O</smiles> is 2,5-dichloro-cis,cis-muconate(2-). Its functional parent is cis,cis-muconate . It is also related to or classified as 2,5-dichloromuconate(2-)  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO</smiles> is A mineralocorticoid that is progesterone substituted at position 21 by a hydroxy group. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is progesterone . It is also related to or classified as primary alpha-hydroxy ketone  .    It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as mineralocorticoid , 21-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>O(C1=C(C(O)=C(C(O)=C1)C)CO)C</smiles> <smiles>O(C1=C(C(O)=C(C(O)=C1)C)CO)C</smiles> is 4-(hydroxymethyl)-5-methoxy-2-methylbenzene-1,3-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C(CCNC(=O)CC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N</smiles> is an N(6)-acyl-L-lysine derivative in which the acyl group is specified as gamma-glutamyl. It is a tautomer of an epsilon-(gamma-glutamyl)lysine dizwitterion.


The molecule <smiles>OC[C@@H]1COC(=N1)c1ccccc1O</smiles> <smiles>OC[C@@H]1COC(=N1)c1ccccc1O</smiles> is Nocazoline A. It has the role of metabolite . It is also related to or classified as phenols  .


The molecule <smiles>C1=CC=C(C=C1)CCC(=O)O</smiles> is a monocarboxylic acid that is propionic acid substituted at position 3 by a phenyl group. It has a role as an antifungal agent, a human metabolite and a plant metabolite. It is a monocarboxylic acid and a member of benzenes. It derives from a propionic acid. It is a conjugate acid of a 3-phenylpropionate.


The molecule <smiles>CC(/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O</smiles> <smiles>CC(/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O</smiles> is A retinal having 2E,4Z,6E,8E-double bond geometry. It has the role of chromophore . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as retinal  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OCC6=CC=CC=C6)CCN3C</smiles> is the 3-O-benzyl and 6-myristyl derivative of morphine, for which it is a prodrug. Myrophine is almost invariably used as the hydrochloride. It has a role as a prodrug and an opioid analgesic. It is a benzyl ether and a tetradecanoate ester. It derives from a morphine.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)([O-])[O-])O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate).


The molecule <smiles>COc1ccc(cc1)\C=C1/N(C)C(=O)[C@H](Cc2ccccc2)NC1=O</smiles> <smiles>COc1ccc(cc1)\C=C1/N(C)C(=O)[C@H](Cc2ccccc2)NC1=O</smiles> is Nocazine C. It has the role of metabolite . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC(CNC1=CC=CC=C1)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a carboxylic ester that is a modified acyl glycerol with linolenyl and linoleyl entities at C-1 and C-2, respectively; and an anilino moiety at C-3. It derives from a PAP, an alpha-linolenic acid and a linoleic acid.


The molecule <smiles>C1C(OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a member of dihydroisocoumarins, a monosaccharide derivative and a member of phenols. It derives from a hydrangenol.


The molecule <smiles>COc1ccc(cc1)C=c1c(OC)nc(=Cc2ccccc2)c(=O)n1C</smiles> <smiles>COc1ccc(cc1)C=c1c(OC)nc(=Cc2ccccc2)c(=O)n1C</smiles> is Nocazine B. It has the role of metabolite . It is also related to or classified as aromatic ether , pyrazines .


The molecule <smiles>CC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])OO)O</smiles> is an icosanoid anion that is the conjugate base of (5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of a (5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid.


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> is A 11alpha-hydroxy steroid that is pregn-4-ene-3,20-dione substituted by a hydroxy group at position 11. Its functional parent is progesterone .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 11alpha-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](CCC1)O)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](CCC1)O)C)C)CC(C)C</smiles> is Flavichalasine H. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>CC1=C(C=CC(=C1)N)N</smiles> is a diamine in which the two amino groups are substituted into toluene at the 2- and 5-positions. It has a role as an allergen. It derives from a hydride of a toluene.


The molecule <smiles>COc1ccc(cc1)C=c1nc(OC)c(=Cc2ccc(OC)cc2)n(C)c1=O</smiles> <smiles>COc1ccc(cc1)C=c1nc(OC)c(=Cc2ccc(OC)cc2)n(C)c1=O</smiles> is Nocazine A. It has the role of metabolite . It is also related to or classified as aromatic ether , pyrazines .


The molecule <smiles>C(CC(=O)N[C@@H](CCC(=O)N)C(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of gamma-Glu-Gln, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Gln.


The molecule <smiles>[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(=O)OC)N2C</smiles> <smiles>[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(=O)OC)N2C</smiles> is the O-debenzoyl analogue of cocaine. It has the role of metabolite . It has the role of analgesic . It has the role of opioid analgesic . It has the role of central nervous system depressant . It has the role of peripheral nervous system drug . It has the role of mouse metabolite . Its functional parent is ecgonine . It is also related to or classified as methyl ester  . It is also related to or classified as tropane alkaloid , tertiary amino compound .


The molecule <smiles>C1O[C@]21[C@]3([C@]45[C@@]([C@H]([C@@H](C)[C@@]([C@H]4O)(O)OC5)S(O)(=O)=O)(O[C@@]2([C@H](O)C3)[H])[H])C</smiles> <smiles>C1O[C@]21[C@]3([C@]45[C@@]([C@H]([C@@H](C)[C@@]([C@H]4O)(O)OC5)S(O)(=O)=O)(O[C@@]2([C@H](O)C3)[H])[H])C</smiles> is DON-sulfonate 3. Its functional parent is deoxynivalenol . It is also related to or classified as trichothecene  .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CCC(=O)O)N)O)N</smiles> is an L-glutamyl ester obtained by formal condensation of the alpha-carboxy group of L-glutamic acid with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-glutamyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>O1C(C(=CC=C1/C(=C/[C@@H](O)C)/C)CC)=O</smiles> <smiles>O1C(C(=CC=C1/C(=C/[C@@H](O)C)/C)CC)=O</smiles> is Nocapyrone G. It has the role of metabolite . It is also related to or classified as 2-pyranones .


The molecule <smiles>C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C</smiles> is a sesquiterpenoid that is 4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one which is substituted by methyl groups at positions 4 and 4a, and by an isopropenyl group at position 6 (the 4R,4aS,6R stereoisomer). It has a role as a plant metabolite, a fragrance and an insect repellent. It is a sesquiterpenoid, an enone and a carbobicyclic compound.


The molecule <smiles>[H][C@@]12CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C</smiles> <smiles>[H][C@@]12CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C</smiles> is the 12-dehydro derivative of tetracycline. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as tetracyclines .


The molecule <smiles>C1CCC2CCCC2C1</smiles> <smiles>C1CCC2CCCC2C1</smiles> is an ortho-fused bicyclic hydrocarbon comprising of a cyclohexane ring fused onto a cyclopentane ring. It is also related to or classified as ortho-fused bicyclic hydrocarbon .


The molecule <smiles>CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN</smiles> is a fully substituted dialkyl 1,4-dihydropyridine-3,5-dicarboxylate derivative, which is used for the treatment of hypertension, chronic stable angina and confirmed or suspected vasospastic angina. It has a role as an antihypertensive agent, a calcium channel blocker and a vasodilator agent. It is a dihydropyridine, a member of monochlorobenzenes, an ethyl ester, a methyl ester and a primary amino compound.


The molecule <smiles>O1C(C(=CC=C1/C(=C/CC)/C)C)=O</smiles> <smiles>O1C(C(=CC=C1/C(=C/CC)/C)C)=O</smiles> is Nocapyrone F. It has the role of metabolite . It is also related to or classified as 2-pyranones .


The molecule <smiles>C1(=C(C=C(C=C1Br)Cl)C(=O)NC(C2CC2)C)NC(=O)C=3N(N=C(C3)Br)C4=NC=CC=C4Cl</smiles> <smiles>C1(=C(C=C(C=C1Br)Cl)C(=O)NC(C2CC2)C)NC(=O)C=3N(N=C(C3)Br)C4=NC=CC=C4Cl</smiles> is A carboxamide resulting from the formal condensation of the carboxylic acid group of 3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid with the primary amino group of 2-amino-3-bromo-5-chloro-N-(1-cyclopropylethyl)benzamide. It is also related to or classified as secondary carboxamide  .      It is also related to or classified as organobromine compound  . It is also related to or classified as pyrazoles , bromobenzenes , chloropyridine , cyclopropanes , monochlorobenzenes .


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@H](O[C@H]2O)CO)O)O)CO)O)O</smiles> is an amino disaccharide consisting of beta-D-galactose having an N-acetyl-alpha-D-galactosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylgalactose derivative.


The molecule <smiles>OC1CC(N=C1)C([O-])=O</smiles> <smiles>OC1CC(N=C1)C([O-])=O</smiles> is conjugate base of 1-pyrroline-3-hydroxy-5-carboxylic acid. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 1-pyrrolinecarboxylate .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 4-methoxy-N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-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>C[C@@]1([C@@H]2C[C@@H]3CC[C@@]2(C=CC1=O)[C@H](C3=C)O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)OC)O</smiles> is a polycyclic cage that is the methyl ester derivative of platencin A3. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a polycyclic cage, a secondary alcohol, an aromatic amide, a methyl ester and a secondary carboxamide. It derives from a platencin A3.


The molecule <smiles>O1C(C(=CC=C1/C(=C/CC)/C)CC)=O</smiles> <smiles>O1C(C(=CC=C1/C(=C/CC)/C)CC)=O</smiles> is Nocapyrone E. It has the role of metabolite . It is also related to or classified as 2-pyranones .


The molecule <smiles>COc1cc2OCOc2c2CN(C)c3c(cc(O)c4cc5OCOc5cc34)-c12</smiles> <smiles>COc1cc2OCOc2c2CN(C)c3c(cc(O)c4cc5OCOc5cc34)-c12</smiles> is A benzophenanthridine alkaloid comprising dihydrochelirubine carrying a hydroxy substituent at the 12-position. Its functional parent is chelirubine . It is also related to or classified as benzophenanthridine alkaloid .


The molecule <smiles>CCCC(CC(=O)O)(C(=O)O)O</smiles> is a dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a propyl group. It is a dicarboxylic acid, a 3-hydroxy carboxylic acid and a 2-hydroxy carboxylic acid. It derives from a succinic acid.


The molecule <smiles>O=C(O)[C@@]1(O)[C@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@@H](O)[C@H](NC)[C@@H](O[C@H]3[C@@](O)(C=O)[C@H](C)O[C@@H]3O[C@@H]4[C@H](O)[C@H](O)[C@H](N=C(N)N)[C@H]([C@@H]4N=C(N)N)O)O[C@H]2CO</smiles> <smiles>O=C(O)[C@@]1(O)[C@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@@H](O)[C@H](NC)[C@@H](O[C@H]3[C@@](O)(C=O)[C@H](C)O[C@@H]3O[C@@H]4[C@H](O)[C@H](O)[C@H](N=C(N)N)[C@H]([C@@H]4N=C(N)N)O)O[C@H]2CO</smiles> is Ashimycin A. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>C\C1=C/CC\C(C)=C/CC(CC1)=C(C)C</smiles> <smiles>C\C1=C/CC\C(C)=C/CC(CC1)=C(C)C</smiles> is A germacrene B with a (1E,4Z)-configuration. It is also related to or classified as germacrene B .


The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H](/C(=C/[C@H]3C[C@@H](O)[C@H](O)CC3)/C)[C@@H]([C@@H](O)CC(=O)[C@H](CC=C)C=C(C[C@@H](C[C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](C[C@@H]4OC)C)OC)C)C)C)CCCC2</smiles> <smiles>O=C1N2[C@H](C(=O)O[C@H](/C(=C/[C@H]3C[C@@H](O)[C@H](O)CC3)/C)[C@@H]([C@@H](O)CC(=O)[C@H](CC=C)C=C(C[C@@H](C[C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](C[C@@H]4OC)C)OC)C)C)C)CCCC2</smiles> is 31-O-demethyl FK506. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N</smiles> is an organic disulfide that is the L-cysteinyl derivative of glutathione. It has a role as a human metabolite. It is a glutathione derivative, an organic disulfide and a dicarboxylic acid monoamide.


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C=C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a dihydroxy-5beta-cholanic acid that is deoxycholic acid with a double bond at position 6. It has a role as a metabolite. It is a bile acid and a dihydroxy-5beta-cholanic acid. It derives from a deoxycholic acid.


The molecule <smiles>COc1ccc(CCCc2ccc(O)c(OC)c2)c(O)c1</smiles> <smiles>COc1ccc(CCCc2ccc(O)c(OC)c2)c(O)c1</smiles> is A monomethoxybenzene that is 2-methoxyphenol substituted by a 3-(2-hydroxy-4-methoxyphenyl)propyl group at position 4. Isolated from the stems of  Combretum griffithii, it exhibits anticancer activity. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antimycobacterial drug . It has the role of plant metabolite . It is also related to or classified as guaiacols  .


The molecule <smiles>CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C</smiles> <smiles>CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C</smiles> is lutein. It has the role of plant metabolite . It has the role of food colouring . It is also related to or classified as carotenol .


The molecule <smiles>C(CCC(=O)OCCO)CC(=O)O</smiles> is a dicarboxylic acid monoester obtained by the formal condensation of one of the hydroxy groups of ethylene glycol with one of the carboxy groups of adipic acid. It has a role as a human urinary metabolite. It is a hydroxy monocarboxylic acid and a dicarboxylic acid monoester. It derives from an ethylene glycol and an adipic acid.


The molecule <smiles>[H][C@@]1(CCN2C[C@H]3C[C@H](CN4C(=O)CCC[C@]34[H])[C@@]2([H])C1)OC(=O)C(\C)=C\C</smiles> <smiles>[H][C@@]1(CCN2C[C@H]3C[C@H](CN4C(=O)CCC[C@]34[H])[C@@]2([H])C1)OC(=O)C(\C)=C\C</smiles> is 13-(2-methylcrotonoyloxy)lupanine. Its functional parent is lupanine . It is also related to or classified as organic heterotetracyclic compound .