The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=C[C@@H](C67[C@]5(CC[C@@]6([C@](OC7=O)(C)C(=O)CCC(C)(C)O)O)C)O)C)OS(=O)(=O)[O-])O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O.[Na+]</smiles> is an organic sodium salt that is a monosodium salt of holothurin A3 acid. Isolated from Holothuria scabra, it exhibits cytotoxic activity against human carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It contains a holothurin A3(1-).


The molecule <smiles>COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)c(C)c(O)c(C)c2O1</smiles> <smiles>COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)c(C)c(O)c(C)c2O1</smiles> is A dihydroxyflavanone that is (2S)-flavanone with hydroxy groups at positions 5 and 7, methyl groups at positions 6 and 8 and a methoxy group at position 4'. It has the role of radical scavenger . It has the role of plant metabolite . Its functional parent is (2S)-flavanone . It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as monomethoxyflavanone , dihydroxyflavanone .


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)C</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)C</smiles> is Isosakuranetin 7-O-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H]3O)[C@H](O)[C@@H]2OC(=O)CCCCCCCCC)[C@H](OC(=O)\C=C\c2ccccc2)[C@@H]1O</smiles> <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H]3O)[C@H](O)[C@@H]2OC(=O)CCCCCCCCC)[C@H](OC(=O)\C=C\c2ccccc2)[C@@H]1O</smiles> is A  resin glycoside that is the  tetrasaccharide derivative of jalapinolic acid. Isolated from Ipomoea batatas, it exhibits inhibitory activity against COX-1 and COX-2. It has the role of metabolite . It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . Its functional parent is trans-cinnamic acid . Its functional parent is jalapinolic acid .     It is also related to or classified as decanoate ester  . It is also related to or classified as dodecanoate ester  . It is also related to or classified as cinnamate ester , tetrasaccharide derivative , macrocyclic lactone , resin glycoside .


The molecule <smiles>C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)OP(=O)(O)O)O)O)O)O)O</smiles> is an aldoheptose phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-glycero-D-manno-heptose 1-phosphate(2-).


The molecule <smiles>[H][C@@]12CC(=O)N1CCS2</smiles> <smiles>[H][C@@]12CC(=O)N1CCS2</smiles> is compound comprising a beta-lactam ring fused to a saturated 5-membered ring containing one sulfur atom.  It is also related to or classified as penams  . It is also related to or classified as natural product fundamental parent .


The molecule <smiles>OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CCC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(CCO)CC2)C=C1</smiles> <smiles>OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CCC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(CCO)CC2)C=C1</smiles> is A maleate salt obtained by combining carphenazine with two molar equivalents of maleic acid. It has the role of phenothiazine antipsychotic drug . It has the role of dopaminergic antagonist . It has the role of antiemetic . It is also related to or classified as maleate salt .


The molecule <smiles>CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2OC</smiles> is a secondary amino compound that is N-methyl-3-phenylpropan-1-amine substituted at position 3 by a 2-methoxyphenoxy group. It has a role as an antidepressant and an adrenergic uptake inhibitor. It is an aromatic ether and a secondary amino compound.


The molecule <smiles>CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=N7)/C=C\\8/C([C@@H](C(=N8)/C(=C4\\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co]</smiles> is a member of the class of cobalamins that is vitamin B12 in which the cyano group is replaced by a 5'-deoxyadenos-5'-yl moiety. It is one of the two metabolically active form of vitamin B12. It has a role as a coenzyme, a human metabolite, an Escherichia coli metabolite, a cofactor and a prosthetic group. It is a member of cobalamins and a corrinoid.


The molecule <smiles>N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO</smiles> <smiles>N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO</smiles> is (3S)-3-[(2S)-2-amino-4-hydroxy-3-oxobutyl]pyrrolidin-2-one. It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as pyrrolidin-2-ones  .


The molecule <smiles>C1=CC=C(C=C1)C2=CC=C(C=C2)CNC3=C(N=NC(=N3)C4=CC=CC=N4)C5=CC=CC=C5</smiles> is a member of the class of 1,2,4-triazines in which the triazine ring is substituted at positions 3, 5, and 6 by pyridin-2-yl, ([biphenyl]-4-ylmethyl)amin, and methyl groups, respectively. It is an activator of the hypoxia inducible factor (HIF) pathway. It has a role as a hypoxia-inducible factor pathway activator. It is a member of biphenyls, a member of 1,2,4-triazines, a secondary amino compound and a member of pyridines.


The molecule <smiles>CN(C)CC(=O)N1CC2(C1)[C@@H]([C@@H](N2S(=O)(=O)C)CO)C3=CC=CC=C3</smiles> <smiles>CN(C)CC(=O)N1CC2(C1)[C@@H]([C@@H](N2S(=O)(=O)C)CO)C3=CC=CC=C3</smiles> is 2-(dimethylamino)-1-[(2R,3R)-2-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>N1C(N=C(C=C1)C2C(C(=NC(N2)=O)N)N)=O</smiles> <smiles>N1C(N=C(C=C1)C2C(C(=NC(N2)=O)N)N)=O</smiles> is A member of the class of pyrimidones that is 1,2-dihydropyrimidin-2-one in which the hydrogen at position 4 is replaced by a 5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl group. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as ring assembly , pyrimidone , aminopyrimidine .


The molecule <smiles>CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(C(=O)NC)OC</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of {2-[(2,5-dimethylphenoxy)methyl]phenyl}(methoxy)acetic acid with the amino group of methylamine. It is a monocarboxylic acid amide and an aromatic ether.


The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC=C3[C@]12C)c1ccoc1</smiles> <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC=C3[C@]12C)c1ccoc1</smiles> is A tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by an oxo group at position 3, an acetoxy group at position 7 and a furan-3-yl group at position 17. Isolated from Azadirachta indica, it exhibits antiplasmodial and antineoplastic activities. It has the role of antineoplastic agent . It has the role of antiplasmodial drug . It has the role of plant metabolite .     It is also related to or classified as acetate ester  . It is also related to or classified as furans , tetracyclic triterpenoid , cyclic terpene ketone , limonoid .


The molecule <smiles>C(CCCCCCC(C)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> <smiles>C(CCCCCCC(C)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin 34:1 obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is heptadecanoic acid . Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as sphingomyelin 34:1  .


The molecule <smiles>O1C=2C(=C(OC)C(OC)=C(OC)C2)C(=O)C(OC)=C1C=3C(OC)=CC(OC)=C(OC)C3</smiles> <smiles>O1C=2C(=C(OC)C(OC)=C(OC)C2)C(=O)C(OC)=C1C=3C(OC)=CC(OC)=C(OC)C3</smiles> is Benthamitin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C(=O)OC</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C(=O)OC</smiles> is methyl 4alpha-methylergost-8,24(28)-diene-3,11-dion-26-oate. It has the role of metabolite . It is also related to or classified as ergostanoid .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H](CO)O)O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of CDP-glycerol; major species at pH 7.3. It is a conjugate base of a (2R)-CDP-glycerol.


The molecule <smiles>C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\\C)/C(=O)O</smiles> is a monocarboxylic acid that is 2-methylprop-2-enoic acid which is substituted at position 3 by a 3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl group. A bicyclic sesquiterpenoid constituent of the essential oil of the Valerian plant. It has a role as a sedative, a GABA modulator, a plant metabolite and a volatile oil component. It is a sesquiterpenoid, a carbobicyclic compound and a monocarboxylic acid. It is a conjugate acid of a valerenate.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C</smiles> is dianion arising from deprotonation of the diphosphate OH groups of CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol. It is a conjugate base of a CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol.


The molecule <smiles>CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=CC1(C)C)c1cc(ccc1C(O)=O)C(=O)ON1C(=O)CCC1=O</smiles> <smiles>CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=CC1(C)C)c1cc(ccc1C(O)=O)C(=O)ON1C(=O)CCC1=O</smiles> is the 6-succinimidyloxycarbonyl isomer of Alexa Fluor 594. It is also related to or classified as Alexa Fluor 594 .


The molecule <smiles>COc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(O)cc2o1</smiles> <smiles>COc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(O)cc2o1</smiles> is A dimethoxyflavone that is the 6,4'-dimethyl ether derivative of  scutellarein. It has the role of plant metabolite . Its functional parent is scutellarein . It is also related to or classified as dimethoxyflavone , dihydroxyflavone .


The molecule <smiles>CN1C2=CC=CC=C2SC1=NNC(=O)C3=CC=CC=C3Br</smiles> <smiles>CN1C2=CC=CC=C2SC1=NNC(=O)C3=CC=CC=C3Br</smiles> is 2-bromo-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCC[C@@H]1CC(=O)N(C1)[C@@H](CC)C(=O)N</smiles> is a non-proteinogenic amino acid derivative that is butanamide in which the pro-S hydrogen at position 2 is replaced by a (4R)-2-oxo-4-propylpyrrolidin-1-yl. Used for treatment of partial onset seizures related to epilepsy. It has a role as an anticonvulsant. It is a gamma-lactam and a non-proteinogenic amino acid derivative. It derives from a L-alpha-aminobutyric acid.


The molecule <smiles>C1CCNC(C1)C(=O)O</smiles> is a piperidinemonocarboxylic acid in which the carboxy group is located at position C-2. It is a conjugate acid of a pipecolate.


The molecule <smiles>CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@H]4C5=CC(=C(C=C5CCN4)O)O)OC)OC</smiles> is a pyridoisoquinoline consisting of (1'beta)-emetan substituted by hydroxy groups at positions 6' and 7' and methoxy groups at positions 10 and 11. It is isolated from Psychotria klugii and exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is an isoquinoline alkaloid, a member of isoquinolines, an aromatic ether, a polyphenol and a pyridoisoquinoline.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OCC(C(=O)C3C=C2)C4=CC=C(OC)C=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OCC(C(=O)C3C=C2)C4=CC=C(OC)C=C4)CO</smiles> is Dihydroformononetin 7-O-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>[H][C@@]12CC=C3C(=CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)\C=C\[C@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@@]12CC=C3C(=CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)\C=C\[C@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2</smiles> is Ergosterol D. It has the role of metabolite . It is also related to or classified as ergostanoid .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as oleoyl. It is a conjugate base of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate.


The molecule <smiles>COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CC[NH+]3C[C@@]4(C=C)O)O</smiles> is an organic cation that is the conjugate acid of 3-hydroxyquinine, formed via protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 3-hydroxyquinine.


The molecule <smiles>C1CC(C=C1)CCCCCCCCCCC(=O)O</smiles> is a cyclopentenyl fatty acid consisting of undecanoic acid having a cyclopent-2-enyl group at the 11-position. It is a cyclopentenyl fatty acid, a monounsaturated fatty acid and a long-chain fatty acid.


The molecule <smiles>CC(C)CCCCCCCCCCC/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 OH groups of (E)-isoheptadec-2-enoyl-CoA. It is a conjugate base of an (E)-isoheptadec-2-enoyl-CoA.


The molecule <smiles>[H]C(C=C([H])C(O)=O)=CC([O-])=O</smiles> <smiles>[H]C(C=C([H])C(O)=O)=CC([O-])=O</smiles> is 5-carboxypenta-2,4-dienoate. It is a conjugate acid of muconate . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>OC(CCC([O-])=O)C([O-])=O</smiles> <smiles>OC(CCC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-hydroxyglutaric acid. Its functional parent is glutarate(2-) .  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as 2-hydroxyglutarate .


The molecule <smiles>[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)C(C)C</smiles> <smiles>[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)C(C)C</smiles> is an abietane diterpenoid that is abieta-7,13-diene substituted by a carboxy group at position 18. It has the role of plant metabolite . It is a conjugate acid of abietate . It is also related to or classified as monocarboxylic acid , abietane diterpenoid .


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 A cis-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the enoic carboxy group of (Z)-hex-2-enedioic acid. Its functional parent is 2-hexenedioic acid . It is a conjugate acid of (Z)-2,3-dehydroadipyl-CoA(5-) .  It is also related to or classified as cis-2-enoyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .


The molecule <smiles>O=C(ON=C1OC(CO)C(O)C(O)C1NC(=O)C)NC=2C=CC=CC2</smiles> <smiles>O=C(ON=C1OC(CO)C(O)C(O)C1NC(=O)C)NC=2C=CC=CC2</smiles> is the (Z)-isomer of PUGNAc. It has the role of EC 3.2.1.52 (beta-N-acetylhexosaminidase) inhibitor . It has the role of cardioprotective agent . It is also related to or classified as PUGNAc  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is a long-chain alkane consisting of an unbranched chain of 44 carbon atoms. It has a role as a human metabolite.


The molecule <smiles>C1CCC(CC1)NC(=O)N2CC3(C2)[C@H]([C@H](N3CC4CCCC4)CO)C5=CC=CC=C5</smiles> <smiles>C1CCC(CC1)NC(=O)N2CC3(C2)[C@H]([C@H](N3CC4CCCC4)CO)C5=CC=CC=C5</smiles> is (2S,3S)-N-cyclohexyl-1-(cyclopentylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=CC(=C(C=C1)C(C)C)OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of thymol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It derives from a thymol. It is a conjugate base of a thymol sulfate.


The molecule <smiles>O1C(C=2C(OC)=C(OC)C(OC)=C(OC)C2)=CC(=O)C=3C1=CC(OC)=C(OC)C3OC</smiles> <smiles>O1C(C=2C(OC)=C(OC)C(OC)=C(OC)C2)=CC(=O)C=3C1=CC(OC)=C(OC)C3OC</smiles> is Agehoustin B. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(=O)OC</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(=O)OC</smiles> is methyl antcinate H. It has the role of metabolite . It is also related to or classified as cholanoid .


The molecule <smiles>C1[C@H]2C(=O)N[C@@H](CC3=CC(=C(C=C3)O)C4=C(C=CC1=C4)O)C(=O)N2</smiles> is an organic heterotetracyclic compound obtained via intramolecular oxidative aromatic coupling of cyclo(L-tyrosyl-L-tyrosyl). It has a role as a metabolite. It is a polyphenol, an organic heterotetracyclic compound and a member of 2,5-diketopiperazines. It derives from a cyclo(L-tyrosyl-L-tyrosyl).


The molecule <smiles>O1[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of a 2-acetamido-2-deoxy-beta-D-galactopyranose residue and a 2-acetamido-2-deoxy-alpha-D-galactopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyl-beta-D-galactosamine . Its functional parent is N-acetyl-alpha-D-galactosamine . It is also related to or classified as acetamides , amino disaccharide , glycosylgalactose derivative .


The molecule <smiles>CCCCCC(/C=C/C=C\\CCCCCCCC(=O)O)O</smiles> is a HODE that consists of 9Z,11E-octadecadienoic acid carrying a 13-hydroxy substituent. It has a role as a metabolite. It is a conjugate acid of a 13-HODE(1-).


The molecule <smiles>CC1CC(NC1=O)C2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O</smiles> is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7 and 4' and a 4-methyl-5-oxopyrrolidin-2-yl group at position 8. It has a role as a plant metabolite. It is a tetrahydroxyflavone, a member of pyrrolidin-2-ones and a 7-hydroxyflavonol.


The molecule <smiles>CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe-]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2</smiles> <smiles>CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe-]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2</smiles> is ferriheme b carrying an overall charge of -1, caused by loss of a proton from each of the two carboxy groups. It is also related to or classified as heme b  .


The molecule <smiles>CN[C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C(O)=O</smiles> <smiles>CN[C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C(O)=O</smiles> is A methy-amino acid that is L-tryptophan substituted at the N(alpha)-position by a methyl group and at the 4-position by a 3-methylbut-2-enyl group. It is also related to or classified as N-methyl-L-alpha-amino acid , L-tryptophan derivative .


The molecule <smiles>[C@@H]1(N2C=3N=C(NC(=O)C3N=C2)N)OC(COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])=C[C@H]1O</smiles> <smiles>[C@@H]1(N2C=3N=C(NC(=O)C3N=C2)N)OC(COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])=C[C@H]1O</smiles> is A modified GTP nucleotide lacks a hydroxyl group at the 3' carbon of the ribose moiety; major microspecies at pH 7.3. Its functional parent is GTP(4-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H](N)[C@@H](O)C1=CC=CC=C1</smiles> <smiles>C[C@@H](N)[C@@H](O)C1=CC=CC=C1</smiles> is an amphetamine that is propylbenzene substituted by a hydroxy group at position 1 and by an amino group at position 2 (the 1S,2R-stereoisomer). It is also related to or classified as amphetamines , phenethylamine alkaloid .


The molecule <smiles>CCC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4</smiles> <smiles>CCC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-4-(1-oxopropyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CCC(C1)C(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=CC=C3)CO</smiles> <smiles>C1CCC(C1)C(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2S,3R,4R)-1-[cyclopentyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O</smiles> is a nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins.


The molecule <smiles>CCOC(=O)C1CCN(CC1)C(=O)CC2=CC=CS2</smiles> <smiles>CCOC(=O)C1CCN(CC1)C(=O)CC2=CC=CS2</smiles> is 1-(1-oxo-2-thiophen-2-ylethyl)-4-piperidinecarboxylic acid ethyl ester.  It is also related to or classified as carboxylic acid  . It is also related to or classified as piperidines .


The molecule <smiles>C([C@H]([C@@H](COP(=O)(O)O)O)O)C(=O)C(=O)O</smiles> is a ketoaldonic acid phosphate. It has a role as an Escherichia coli metabolite. It derives from a D-galactonic acid. It is a conjugate acid of a 6-phosphonato-2-dehydro-3-deoxy-D-galactate(3-).


The molecule <smiles>O1C=2C(=C(OC)C(OC)=C(OC)C2)C(=O)C(OC)=C1C3=CC(OC)=C(OC)C(OC)=C3</smiles> <smiles>O1C=2C(=C(OC)C(OC)=C(OC)C2)C(=O)C(OC)=C1C3=CC(OC)=C(OC)C(OC)=C3</smiles> is 3,5,6,7,3',4',5'-Heptamethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@](C)(O)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@](C)(O)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> is antcin K. It has the role of metabolite . It is also related to or classified as bile acid .


The molecule <smiles>CCCC(=O)OP(=O)([O-])[O-]</smiles> is dianion of butanoyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a butanoyl dihydrogen phosphate.


The molecule <smiles>C(CC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)[O-])OO)CC</smiles> <smiles>C(CC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)[O-])OO)CC</smiles> is A HPETE anion that is the conjugate base of 5-HPETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has the role of human xenobiotic metabolite . It is also related to or classified as HPETE anion .


The molecule <smiles>[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> <smiles>[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of deoxycholic acid. Its functional parent is coenzyme A . Its functional parent is deoxycholic acid . It is a conjugate acid of deoxycholoyl-CoA(4-) . It is also related to or classified as steroidal acyl-CoA .


The molecule <smiles>CC(CN(CC(C)O)N=O)O</smiles> is a nitrosamine that is dipropylamine in which the hydrogen attached to the nitrogen has been replaced by a nitroso group. It is a genotoxic carcinogen, targeting the lung, liver, thyroid, and kidney. It has a role as a carcinogenic agent. It is a nitrosamine, a secondary alcohol and a diol.


The molecule <smiles>C1CN(CCN([C@H](CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)NC(=O)CSCCO)CC(=O)O)CC(=O)O</smiles> is a tetracarboxylic acid that is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-substituted benzyl group at the 2-position. It has a role as an epitope. It is an azamacrocycle and a tetracarboxylic acid. It derives from a DOTA.


The molecule <smiles>O(CC(CCCCCC)CCCC)S([O-])(=O)=O.[Na+]</smiles> <smiles>O(CC(CCCCCC)CCCC)S([O-])(=O)=O.[Na+]</smiles> is an organic sodium salt having 2-butyloctyl sulfate as the counterion. It is used as a surfactant. It has the role of surfactant . It is also related to or classified as organic sodium salt .


The molecule <smiles>COc1cc(C)c2c(OC)cc(=O)oc2c1-c1c(OC)cc(C)c2c(OC)cc(=O)oc12</smiles> <smiles>COc1cc(C)c2c(OC)cc(=O)oc2c1-c1c(OC)cc(C)c2c(OC)cc(=O)oc12</smiles> is A member of the class of 8,8'-bicoumarins resulting from the formal oxidative dimerisation of 4,7-dimethoxy-5-methyl-2H-chromen-2-one (the S-(+) enantiomer). A fungal metabolite, its isolation from Aspergillus clavatus was first reported in 1971. It has the role of metabolite . Its functional parent is orlandin . It is also related to or classified as 8,8'-bicoumarins .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which both acyl groups are tetradecanoyl (myristoyl). It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 28:0. It derives from a tetradecanoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is N-(2-hydroxyhexacosanoyl)sphinganine . It is a conjugate acid of Ins-1-P-Cer(d18:0/2-OH-26:0)(1-) . It is also related to or classified as inositol phosphoceramide  .


The molecule <smiles>C1[C@@]2([N+]3(CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[O-])[H]</smiles> <smiles>C1[C@@]2([N+]3(CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[O-])[H]</smiles> is A tertiary amine oxide resulting from the oxidation of the non-acylated nitrogen of strychnine. It is a metabolite of strychnine. It has the role of plant metabolite . Its functional parent is strychnine . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as organic heteroheptacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Man residue attached via an alpha-(1->3)-linkage. It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>CC1=C(NC(=C1CCC(=O)O)N=NC2=CC=C(C=C2)S(=O)(=O)O)/C=C\\3/C(=C(C(=O)N3)C)C=C</smiles> is a synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a 2-(4-sulfophenyl)diazenyl substituent. It is an azo compound and a member of dipyrrins.


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC</smiles> is A  glycodihydroceramide that is a sphinganine derivative having a D-galactosyl group at the 1-position and a hexadecanoyl group attached to the nitrogen. It has the role of hapten . It is also related to or classified as glycodihydroceramide  .


The molecule <smiles>[O-]S(=O)(=O)c1ccccc1</smiles> <smiles>[O-]S(=O)(=O)c1ccccc1</smiles> is the simplest of the class of benzenesulfonates, in which the benzene nucleus carries no other substituents. It is also related to or classified as benzenesulfonates  .


The molecule <smiles>CC[C@H]1/C=C(/[C@H](C/C=C/C=C(/C(=O)OC(C/C=C(/C=C(/[C@@H]1O[C@H]2[C@H]([C@H]([C@@H](C(O2)(C)C)OC(=O)C(C)C)O)O)\\C)\\C)[C@@H](C)O)\\CO[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)\\C</smiles> is an 18-membered macrolide that is a fermentation product obtained from the Actinomycete Dactylosporangium aurantiacum. A narrow spectrum antibiotic used for treatment of Clostridium difficile-related infections. It has a role as an EC 2.7.7.6 (RNA polymerase) inhibitor, an antibacterial drug and a bacterial metabolite. It is a macrolide antibiotic, a glycoside, an organochlorine compound, a carboxylic ester and a member of phenols.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A glycodihydroceramide that is a sphinganine derivative having a D-galactosyl group at the 1-position and a tetracosanoyl group attached to the nitrogen. It has the role of hapten . It is also related to or classified as glycodihydroceramide  .


The molecule <smiles>C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3([C@H]2O)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O</smiles> is a ginkgolide in which the pro-R hydrogens at positions 6, 12, and 17 of the 8-tert-butyl-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0(1,11).0(3,7).0(7,11).0(13,17)]nonadecane-5,15,18-trione ginkgolide skeleton have been replaced by hydroxy groups. It has a role as a neuroprotective agent, a platelet-activating factor receptor antagonist and an antineoplastic agent. It is a diterpene lactone and a ginkgolide.


The molecule <smiles>[O-]S(=O)(=O)c1ccccc1[N+]#N</smiles> <smiles>[O-]S(=O)(=O)c1ccccc1[N+]#N</smiles> is the aromatic diazonium ion that is diazotised 2-aminobenzenesulfonic acid. It has the role of hapten . Its functional parent is benzenesulfonate . It is also related to or classified as aromatic diazonium ion .


The molecule <smiles>CC(=O)OC1=CC=CC(=C1)O</smiles> is a member of the class of phenols that is resorcinol in which one of the phenolic hydroxy groups has been converted into its acetate ester. It has keratolytic properties and has been used for the treatment of acne. It has a role as an antibacterial agent and a dermatologic drug. It is a member of phenols and a member of phenyl acetates. It derives from a resorcinol.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is N-(2-hydroxytetracosanoyl)sphinganine . It is a conjugate acid of Ins-1-P-Cer(d18:0/2-OH-24:0)(1-) . It is also related to or classified as inositol phosphoceramide  .


The molecule <smiles>CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2</smiles> is a member of the class of ureas that is 1H-imidazole-1-carboxamide substituted by a propyl and a 2-(2,4,6-trichlorophenoxy)ethyl group at the amino nitrogen atom. A fungicide active against a wide range of diseases affecting field crops, fruit, turf and vegetables. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is an aromatic ether, a trichlorobenzene, a member of ureas, a member of imidazoles, an amide fungicide, a conazole fungicide and an imidazole fungicide.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@]3([C@@H]2C3)CO)O</smiles> is a carbobicyclic compound that is bicyclo[3.1.0]hexane which is substituted at the 2-pro-S, 4-pro-S and 5-pro-R positions by thymin-1-yl, hydroxy, and hydroxymethyl groups, respectively. It is a carbobicyclic compound, a primary alcohol, a secondary alcohol, a C-glycosyl pyrimidine and a pyrimidone. It derives from a thymine.


The molecule <smiles>O[As]([O-])(=O)c1ccc(cc1)[N+]#N</smiles> <smiles>O[As]([O-])(=O)c1ccc(cc1)[N+]#N</smiles> is the aromatic diazonium ion that is diazotised 4-aminophenylarsonic acid. It has the role of hapten . Its functional parent is phenylarsonate(1-) . It is also related to or classified as aromatic diazonium ion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxotriacontanoyl-CoA (3-oxomelissoyl-CoA). It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-oxotriacontanoyl-CoA.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base or at C-2 or C-3 of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is N-hexacosanoylsphinganine . It is a conjugate acid of Ins-1-P-Cer(d18:0/26:0)(1-) . It is also related to or classified as inositol phosphoceramide  .


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)CCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 3,4,5-trimethoxydihydrocinnamic acid, formed by proton loss from the carboxy group. It derives from a propionate. It is a conjugate base of a 3,4,5-trimethoxydihydrocinnamic acid.


The molecule <smiles>Cc1cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c(O)c1C(O)=O</smiles> <smiles>Cc1cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c(O)c1C(O)=O</smiles> is A trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by a carboxy group at position 2, a methyl group at position 3, and hydroxy groups at positions 1, 6, and 8. It has the role of metabolite .   It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid , trihydroxyanthraquinone .


The molecule <smiles>C[C]=O</smiles> is an organic radical derived from acetaldehyde. It has a role as a human xenobiotic metabolite. It derives from an acetaldehyde.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A glycodihydroceramide that is a sphinganine derivative having a D-glucosyl group at the 1-position and a tetracosanoyl group attached to the nitrogen. It has the role of hapten . It is also related to or classified as glycodihydroceramide  .


The molecule <smiles>CCC(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxobutanoic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid anion and a short-chain fatty acid anion. It derives from a butyrate. It is a conjugate base of a 2-oxobutanoic acid.


The molecule <smiles>O[As]([O-])(=O)c1ccccc1[N+]#N</smiles> <smiles>O[As]([O-])(=O)c1ccccc1[N+]#N</smiles> is the aromatic diazonium ion that is diazotised 2-aminophenylarsonic acid. It has the role of hapten . Its functional parent is phenylarsonate(1-) . It is also related to or classified as aromatic diazonium ion .


The molecule <smiles>C([C@@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O</smiles> is an optically active form of idonate having L-configuration; major species at pH 7.3. It has a role as an Escherichia coli metabolite. It is a conjugate base of a L-idonic acid.


The molecule <smiles>CC1=CC(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O</smiles> is a benzochromenone that is alternariol in which the hydroxy group at position 9 has been converted into the corresponding methyl ether. A natural product found in Chaetomium globosum. It has a role as an antifungal agent and a fungal metabolite. It is a benzochromenone and an aromatic ether. It derives from an alternariol.


The molecule <smiles>OC(=O)C(O)(c1ccccc1)c1cccs1</smiles> <smiles>OC(=O)C(O)(c1ccccc1)c1cccs1</smiles> is A 2-hydroxy monocarboxylic acid that is phenylacetic acid bearing hydroxy and 2-thenyl substituents at position 2. It has the role of hapten . Its functional parent is acetic acid . It is also related to or classified as thiophenes , 2-hydroxy monocarboxylic acid .


The molecule <smiles>C/C/1=C\\CC/C(=C/C=C(\\CC1)/C(C)C)/C</smiles> is a sesquiterpenoid derived from germacrane by dehydrogenation at the 1,2- 3,4- and 7,8-positions. It is a germacrene and a sesquiterpene.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is N-tetracosanoylsphinganine . It is a conjugate acid of Ins-1-P-Cer(d18:0/24:0)(1-) . It is also related to or classified as inositol phosphoceramide  .


The molecule <smiles>[O-]C(=O)c1ccc(cc1)[N+]#N</smiles> <smiles>[O-]C(=O)c1ccc(cc1)[N+]#N</smiles> is the aromatic diazonium ion that is diazotised 4-aminobenzoic acid. It has the role of hapten . Its functional parent is benzoate . It is also related to or classified as aromatic diazonium ion .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3C(=C([C@H]4[C@@H](O3)NC5=C(N4)C(=O)NC(=N5)N)[S-])[S-])O)O.O=[Mo+2]=O</smiles> is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of Mo(VI)-molybdopterin cytosine dinucleotide. It is an organophosphate oxoanion and a Mo-molybdopterin cofactor.


The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](O)[C@H](OS(O)(=O)=O)[C@@H]1OC</smiles> <smiles>CO[C@H]1[C@H](C)O[C@@H](O)[C@H](OS(O)(=O)=O)[C@@H]1OC</smiles> is the 2-O-sulfo-3,4-di-O-methyl derivative of alpha-L-rhamnopyranose. Its functional parent is alpha-L-rhamnopyranose . It is also related to or classified as monosaccharide sulfate .


The molecule <smiles>CCc1ccc(s1)C(=O)CCC(O)=O</smiles> <smiles>CCc1ccc(s1)C(=O)CCC(O)=O</smiles> is A 4-oxo monocarboxylic acid that is butyric acid bearing oxo and 5-ethyl-2-thienyl groups at position 4. It has the role of hapten . Its functional parent is butyric acid . It is also related to or classified as thiophenes , 4-oxo monocarboxylic acid .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+])O)O</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](O)[C@H](O)[C@@H]1OC</smiles> <smiles>CO[C@H]1[C@H](C)O[C@@H](O)[C@H](O)[C@@H]1OC</smiles> is A monosaccharide derivative that is the 3,4-di-O-methyl derivative of alpha-L-rhamnose. An epitope identified from the glycolipids isolated from Mycobacterium chelonae and Mycobacterium abscessus. It has the role of epitope . Its functional parent is alpha-L-rhamnopyranose . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C1[C@@]2(N3C(C[C@@]42[C@]5(N(C=6C4=CC(=C(C6)OC)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])=O)[H]</smiles> <smiles>C1[C@@]2(N3C(C[C@@]42[C@]5(N(C=6C4=CC(=C(C6)OC)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])=O)[H]</smiles> is A monoterpenoid indole alkaloid with formula C23H24N2O5, originallly isolated from the seeds of Strychnos nux-vomica. Its functional parent is brucine .     It is also related to or classified as delta-lactam  . It is also related to or classified as aromatic ether , organic heteroheptacyclic compound , monoterpenoid indole alkaloid , gamma-lactam .


The molecule <smiles>[O-]C(=O)c1cccc(c1)[N+]#N</smiles> <smiles>[O-]C(=O)c1cccc(c1)[N+]#N</smiles> is the aromatic diazonium ion that is diazotised 3-aminobenzoic acid. It has the role of hapten . Its functional parent is benzoate . It is also related to or classified as aromatic diazonium ion .


The molecule <smiles>C[C@H]1[C@H]([C@@](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)[NH3+])O</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-vancosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-vancosamine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OS(O)(=O)=O)OC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OS(O)(=O)=O)OC</smiles> is A glycopeptidolipid antigen isolated from Mycobacterium peregrinum. It has the role of antigen . It is also related to or classified as glycopeptidolipid .


The molecule <smiles>CC(C)CC(=O)CC(C)[C@H]1CC[C@@]2([C@H]1[C@@H]3[C@H]2CCC3=C)C</smiles> is a diterpenoid isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid, a carbotricyclic compound and a ketone.


The molecule <smiles>OC(=O)CCC(=O)c1ccccc1</smiles> <smiles>OC(=O)CCC(=O)c1ccccc1</smiles> is A 4-oxo monocarboxylic acid that is butyric acid bearing oxo and phenyl substituents at position 4. It has the role of hapten . Its functional parent is butyric acid . It is also related to or classified as 4-oxo monocarboxylic acid .


The molecule <smiles>CC(C)C(=O)/C=C\\C=C(/C(=O)O)\\[O-]</smiles> is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy group of (2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 6-oxo monocarboxylic acid anion. It is a conjugate base of a (2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O)OC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O)OC</smiles> is A glycopeptidolipid antigen isolated from Mycobacterium peregrinum. It has the role of antigen . It is also related to or classified as glycopeptidolipid .


The molecule <smiles>CCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxystearoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxystearoyl-CoA.


The molecule <smiles>CC(C)=CCOc1c(C)cc(O)c(C(=O)c2c(O)ccc(CC=C(C)C)c2O)c1C=O</smiles> <smiles>CC(C)=CCOc1c(C)cc(O)c(C(=O)c2c(O)ccc(CC=C(C)C)c2O)c1C=O</smiles> is A member of the class of benzophenones that is benzophenone in which one of the phenyl groups is substituted by a 3,3-dimethylallyl group at position 3 and by hydroxy groups at positions 2 and 6, while the other is substituted by a formyl group at position 2, a 3,3-dimethylallyloxy group at position 3, a methyl group at position 4, and a hydroxy group at position 6. It is also related to or classified as aldehyde  .    It is also related to or classified as phenols  . It is also related to or classified as benzophenones , resorcinols , arugosin A .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=CC=C2)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-benzyl-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O)OC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O)OC</smiles> is A glycopeptidolipid antigen isolated from Mycobacterium chelonae and Mycobacterium abscessus. It has the role of antigen . It is also related to or classified as glycopeptidolipid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O)O</smiles> is a mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d18:0/2-OH-26:0).


The molecule <smiles>CC(C)=CCOc1c(C)cc(O)c2C(=O)c3c(OC(O)c12)ccc(CC=C(C)C)c3O</smiles> <smiles>CC(C)=CCOc1c(C)cc(O)c2C(=O)c3c(OC(O)c12)ccc(CC=C(C)C)c3O</smiles> is A dibenzooxepine that is dibenzo[b,e]oxepin-11(6H)-one which is substituted by hydroxy groups at positions 1, 6, and 10, a 3,3-dimethylallyl group at position 2, a 3,3-dimethylallyloxy group at position 7, and a methyl group at position 8.  It is also related to or classified as lactol  . It is also related to or classified as polyphenol , dibenzooxepine , cyclic ketone , arugosin A .


The molecule <smiles>CC1=CN=C(C(=C1OC)C)C[S@](=O)C2=NC3=C(N2)C=C(C=C3)OC</smiles> is a 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole that has S configuration at the sulfur atom. An inhibitor of gastric acid secretion, it is used (generally as its sodium or magnesium salt) for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zollinger-Ellison syndrome. It has a role as a histamine antagonist, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, an anti-ulcer drug and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a conjugate acid of an esomeprazole(1-). It is an enantiomer of a (R)-omeprazole.


The molecule <smiles>CCC(O)CO</smiles> <smiles>CCC(O)CO</smiles> is A butanediol in which the two hydroxy groups are located at positions 1 and 2. It has the role of metabolite . It is also related to or classified as glycol  . It is also related to or classified as butanediol  .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A trisaccharide consisting of three 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units in a branched sequence. It has the role of epitope . It is also related to or classified as trisaccharide .


The molecule <smiles>OC(=O)CCC(=O)c1cccs1</smiles> <smiles>OC(=O)CCC(=O)c1cccs1</smiles> is A 4-oxo monocarboxylic acid that is butyric acid bearing oxo and 2-thienyl groups at position 4. It has the role of hapten . Its functional parent is butyric acid . It is also related to or classified as thiophenes , 4-oxo monocarboxylic acid .


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)CO</smiles> is a gallate ester that is the tetraester obtained by the formal condensation of hydroxy groups at positions 1, 2, 3 and 4 of alpha-D-glucose with the carboxy group of four molecules of gallic acid respectively. It has a role as a plant metabolite. It is a galloyl alpha-D-glucose and a gallate ester.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O</smiles> is dianion of ditrans,polycis-undecaprenyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[O-]C(=O)c1ccccc1[N+]#N</smiles> <smiles>[O-]C(=O)c1ccccc1[N+]#N</smiles> is the aromatic diazonium ion that is diazotised 2-aminobenzoic acid. It has the role of hapten . Its functional parent is benzoate . It is also related to or classified as aromatic diazonium ion .


The molecule <smiles>CC1(C2CC3=C(C4=C2C(=C(C=C4O)O)O1)OC5=CC(=CC(=C5C3=O)O)O)C</smiles> is an extended flavonoid that is 5a,6-dihydro-5H,7H-[1]benzofuro[3,4-bc]xanthen-7-one substituted by hydroxy groups at positions 1, 3, 8 and 10 and geminal methyl groups at position 5. It is isolated from the tree barks of Artocarpus lanceifolius and exhibits cytotoxicity against human murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4C=CCC=C4)=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4C=CCC=C4)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of cyclohex-2,5-dienecarboxyl-AMP; major microspecies at pH 7.3. Its functional parent is cyclohex-2,5-dienecarboxylate . Its functional parent is adenosine 5'-monophosphate(2-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is an amino hexasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a branched sequence, with one phosphate group attached. It has the role of epitope . It is also related to or classified as oligosaccharide phosphate , glucosamine oligosaccharide .


The molecule <smiles>CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O</smiles> is a trihydroxyanthraquinone that is 9,10-anthraquinone substituted by hydroxy groups at positions 1, 3 and 6 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4C=CCC=C4)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4C=CCC=C4)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is tetraanion of cyclohex-2,5-dienecarboxyl-CoA arising from deprotonation of phosphate and diphosphate functions; major mirospecies at pH 7.3. Its functional parent is cyclohex-2,5-dienecarboxylate . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)C=O)c23</smiles> <smiles>C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)C=O)c23</smiles> is an indole alkaloid cation that is the conjugate acid of chanoclavine-I aldehyde obtained by protonation of the secondary amino group. Major species at pH 7.3. It is a conjugate acid of chanoclavine-I aldehyde . It is also related to or classified as indole alkaloid cation .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O</smiles> is an L-leucine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-leucine. It is a L-leucine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-leucinate.


The molecule <smiles>C[C@@H]([NH3+])C(=O)N[C@H](CO)C([O-])=O</smiles> <smiles>C[C@@H]([NH3+])C(=O)N[C@H](CO)C([O-])=O</smiles> is zwitterionic form of D-alanyl-D-serine arising from migration of a proton from the OH of the carboxy terminus to the amino terminus. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>CN[C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)C=O)c23</smiles> <smiles>CN[C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)C=O)c23</smiles> is an enal resulting from the oxidation of the primary alcohol group of chanoclavine-I to the corresponding aldehyde. Its functional parent is chanoclavine-I .    It is also related to or classified as enal  . It is also related to or classified as ergot alkaloid , organic heterotricyclic compound , secondary amino compound .


The molecule <smiles>C1[C@@H]([C@@H]([C@H](C1=O)/C=C/[C@H](CCC2=CC=CC=C2)O)C/C=C\\CCCC(=O)O)O</smiles> is a prostanoid that is 18,19,20-trinor-prostaglandin D2 in which one of the terminal methyl hydrogens has been replaced by a phenyl group. It has a role as a human metabolite. It is a beta-hydroxy ketone, an alicyclic ketone, a hydroxy monocarboxylic acid, an olefinic compound, an oxo monocarboxylic acid, a secondary alcohol and a prostanoid.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> is trianion of tri-trans,poly-cis-undecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an  iridoid monoterpenoid with formula C17H26O10 that is isolated from several plant species and exhibits neuroprotective and anti-inflammatory properties. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It has the role of EC 3.4.23.46 (memapsin 2) inhibitor . It has the role of plant metabolite . Its functional parent is loganetin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as methyl ester  . It is also related to or classified as secondary alcohol  .   It is also related to or classified as enoate ester  . It is also related to or classified as cyclopentapyran , iridoid monoterpenoid , monosaccharide derivative .


The molecule <smiles>C[C@H](CCCC(C)C=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 26-oxo steroid resulting from the oxidation of one of the terminal methyl groups of cholesterol to the corresponding aldehyde. It has a role as a bacterial metabolite. It is a cholestanoid, a 26-oxo steroid, a 3beta-sterol, an oxysterol, a steroid aldehyde and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the trianion of ditrans,polycis-tetradecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[NH+]1CC[NH+](CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC</smiles> is a doubly-charged organic cation arising from protonation of the two tertiary amino functions of methiothepin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a methiothepin.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)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)O)O)O)O</smiles> is an amino trisaccharide consisting of two D-galactose residues and an N-acetyl-D-glucosamine residue (at the reducing end) in a linear sequence. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the trianion of ditrans,polycis-dodecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. Its functional parent is ditrans,polycis-dodecaprenyl phosphate(2-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1OC(=O)[C@@]23C(=C)[C@@]4(C)OC(=O)[C@@]12O[C@@]1([C@H]4O)C(=C)[C@]2(CC[C@@]31C)C=CC(=O)OC2(C)C</smiles> <smiles>C[C@@H]1OC(=O)[C@@]23C(=C)[C@@]4(C)OC(=O)[C@@]12O[C@@]1([C@H]4O)C(=C)[C@]2(CC[C@@]31C)C=CC(=O)OC2(C)C</smiles> is A meroterpenoid produced by Aspergillus nidulans. It has an oxygen-bridged pentacyclic structure which incorporates three lactone functionalities and a spiro union. It is also related to or classified as meroterpenoid .


The molecule <smiles>CC(C)C1=CC2=C(C=C1)N(C(=C2SC(C)(C)C)CC(C)(C)C(=O)O)CC3=CC=C(C=C3)Cl</smiles> is a member of the class of indoles that is 1H-indole substituted by a isopropyl group at position 5, a tert-butylsulfanediyl group at position 3, a 4-chlorobenzyl group at position 1 and a 2-carboxy-2-methylpropyl group at position 2. It acts as an inhibitor of arachidonate 5-lipoxygenase. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antineoplastic agent and a leukotriene antagonist. It is an aryl sulfide, a member of indoles, a monocarboxylic acid and a member of monochlorobenzenes.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the trianion of ditrans,polycis-tridecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)O)C</smiles> is a hydroxycoumarin that is umbelliferone in which the hydrogen at position 8 has been replaced by a prenyl group. It has a role as a plant metabolite and an antifungal agent. It derives from an umbelliferone.


The molecule <smiles>C[C@@H]1OC(=O)[C@@]23C(=C)[C@@](C)(OC(=O)[C@@]12O)[C@H](O)C1=C(C)[C@]2(CC[C@@]31C)C=CC(=O)OC2(C)C</smiles> <smiles>C[C@@H]1OC(=O)[C@@]23C(=C)[C@@](C)(OC(=O)[C@@]12O)[C@H](O)C1=C(C)[C@]2(CC[C@@]31C)C=CC(=O)OC2(C)C</smiles> is A meroterpenoid produced by Aspergillus nidulans. It has a pentacyclic structure which incorporates three lactone functionalities and a spiro union. It is also related to or classified as meroterpenoid .


The molecule <smiles>C1=CC(=CC=C1NN)Cl</smiles> is phenylhydrazine substituted at the para position by a chloro group. It is a member of phenylhydrazines and a member of monochlorobenzenes.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A phytoceramide having (2S,3R)-2,3-dihydroxyhexacosanoyl as the N-acyl group. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1</smiles> <smiles>Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1</smiles> is an aromatic ether in which the ether functionality links a 2,3-dihydroxy-5-methylphenyl group with a 2,6-dihydroxy-4-methylphenyl group. Fungal metabolite isolated inter alia from Aspergillus spp. It has the role of mycotoxin . It is also related to or classified as catechols  . It is also related to or classified as resorcinols , aromatic ether .


The molecule <smiles>C1[C@H](NC2=CC(=O)C(=O)C=C21)C(=O)[O-]</smiles> is conjugate base of L-dopachrome. It has a role as a human metabolite. It is a conjugate base of a L-dopachrome.


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A six-membered oligosaccharide phosphate antigen consisting of four 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a branched sequence, with two phosphate groups attached. It has the role of epitope . It is also related to or classified as oligosaccharide phosphate , glucosamine oligosaccharide .


The molecule <smiles>[C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN([C@H](C2)O)C)=CCO[C@]5(CC(N4C6=C3C=CC=C6)=O)[H])[H])[H])[H]</smiles> <smiles>[C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN([C@H](C2)O)C)=CCO[C@]5(CC(N4C6=C3C=CC=C6)=O)[H])[H])[H])[H]</smiles> is A monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has the role of plant metabolite .     It is also related to or classified as hemiaminal  . It is also related to or classified as delta-lactam  . It is also related to or classified as cyclic ketone , tertiary amino compound , organic heterohexacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>C(CC(C(=O)[O-])N)C(CN)O</smiles> is the alpha-amino-acid anion formed by proton loss from the carboxy group of 5-hydroxylysine. It is a conjugate base of a 5-hydroxylysine.


The molecule <smiles>Cc1cc(O)c(O)c(Oc2cc(C)cc(O)c2O)c1</smiles> <smiles>Cc1cc(O)c(O)c(Oc2cc(C)cc(O)c2O)c1</smiles> is an aromatic ether in which the ether functionality links two 2,3-dihydroxy-5-methylphenyl groups.  Fungal metabolite isolated inter alia from Aspergillus spp. It has the role of metabolite . It has the role of mycotoxin . It is also related to or classified as catechols  . It is also related to or classified as aromatic ether .


The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)/C=C/C[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C</smiles> is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)(O[C@@H]1C[C@@](O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)(O[C@@H]1C[C@@](O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A brached tetrasaccharide epitope consisting of four 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl residues, linked as shown. It has the role of epitope . It is also related to or classified as tetrasaccharide  .


The molecule <smiles>Cc1cc(O)cc(Oc2cc(C)cc(O)c2)c1</smiles> <smiles>Cc1cc(O)cc(Oc2cc(C)cc(O)c2)c1</smiles> is an aromatic ether that is diphenyl ether in which both phenyl groups are substituted at position 3 by a hydroxy group and at position 5 by a methyl group. It has the role of metabolite . It has the role of marine metabolite . It has the role of fungal metabolite . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .


The molecule <smiles>C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O</smiles> is the 1-carboxy-2-(2,4-dihydroxyphenyl)ethyl ester of trans-caffeic acid. It has a role as a non-steroidal anti-inflammatory drug, an antioxidant, a serine proteinase inhibitor, a peripheral nervous system drug, an EC 1.1.1.21 (aldehyde reductase) inhibitor and a plant metabolite. It is a polyphenol, a phenylpropanoid, a carboxylic ester and a monocarboxylic acid. It derives from a trans-caffeic acid. It is a conjugate acid of a rosmarinate.


The molecule <smiles>Oc1cc(O)cc(CCCCCCC\C=C/C\C=C/CC=C)c1</smiles> <smiles>Oc1cc(O)cc(CCCCCCC\C=C/C\C=C/CC=C)c1</smiles> is A resorcinol compound having an 8-cis,11-cis-pentadeca-8,11,14-trien-1-yl substituent at the 5-position. Its functional parent is resorcinol . It is also related to or classified as 5-alkatrienylresorcinol  .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](OC[C@H]4O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]4O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](OC[C@H]4O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]4O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is an amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence, with one phosphate group attached. It has the role of epitope . It is also related to or classified as oligosaccharide phosphate , glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>CCOC1=CC=C(C=C1)C(COCC2=CC(=CC=C2)OC3=CC=C(C=C3)Cl)C(F)(F)F</smiles> is an aromatic ether that is [3-(4-chlorophenoxy)phenyl]methanol in which the hydroxy group is replaced by a 2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy group. It is an aromatic ether, an organofluorine compound and a member of monochlorobenzenes.


The molecule <smiles>Cc1cc(O)cc(Oc2cc(C)c(C(O)=O)c(O)c2)c1</smiles> <smiles>Cc1cc(O)cc(Oc2cc(C)c(C(O)=O)c(O)c2)c1</smiles> is A member of the class of benzoic acids that is salicylic acid which is substituted at position 6 by a methyl group and at position 4 by a 3-hydroxy-5-methylphenoxy group. It has the role of metabolite .  It is also related to or classified as phenols  . It is also related to or classified as benzoic acids , aromatic ether .


The molecule <smiles>C[C@@H](C1=CNC2=CC=CC=C21)C(=O)C(=O)O</smiles> is the (S)-enantiomer of 3-(indol-3-yl)-2-oxobutyric acid. It is a conjugate acid of a (S)-3-(indol-3-yl)-2-oxobutyrate. It is an enantiomer of a (R)-3-(indol-3-yl)-2-oxobutyric acid.


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is an amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence, with one phosphate group attached. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z,14Z,17Z)-icosatetraenoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-).


The molecule <smiles>Cc1cc(O)c(O)c(Oc2cc(C)c(C(O)=O)c(O)c2)c1</smiles> <smiles>Cc1cc(O)c(O)c(Oc2cc(C)c(C(O)=O)c(O)c2)c1</smiles> is A member of the class of benzoic acids that is salicylic acid which is substituted at position 6 by a methyl group and at position 4 by a 2,3-dihydroxy-5-methylphenoxy group. It has the role of metabolite . It has the role of EC 2.5.1.29 (geranylgeranyl diphosphate synthase) inhibitor .  It is also related to or classified as catechols  . It is also related to or classified as benzoic acids , aromatic ether .


The molecule <smiles>CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=O)N5)C(=O)OCC6=C(OC(=O)O6)C</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of azilsartan with the hydroxy group of 4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one. A prodrug for azilsartan, it is used for treatment of hypertension. It has a role as a prodrug, an angiotensin receptor antagonist and an antihypertensive agent. It is a member of benzimidazoles, a dioxolane, a cyclic carbonate ester, a 1,2,4-oxadiazole, an aromatic ether and a carboxylic ester. It derives from an azilsartan. It is a conjugate acid of an azilsartan medoxomil(1-).


The molecule <smiles>[C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=CC(=C6)O)=O)[H])[H])[H])[H]</smiles> <smiles>[C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=CC(=C6)O)=O)[H])[H])[H])[H]</smiles> is A monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has the role of plant metabolite . It is also related to or classified as phenols  .     It is also related to or classified as delta-lactam  . It is also related to or classified as cyclic ketone , tertiary amino compound , organic heterohexacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>C1=CC=C2C(=C1)C=CC(O2)(C(=O)O)O</smiles> is a chromenemonocarboxylic acid that consists of chromene bearing carboxy and hydroxy substituents at the 2-position. It is a chromenol and a chromenemonocarboxylic acid. It is a conjugate acid of a 2-hydroxychromene-2-carboxylate.


The molecule <smiles>CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1</smiles> <smiles>CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1</smiles> is levacetylmethadol. It has the role of opioid analgesic . It has the role of mu-opioid receptor antagonist . It is also related to or classified as acetate ester  . It is also related to or classified as tertiary amino compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O</smiles> is an N-acylserotonin obtained by formal condensation of the carboxy group of hexadecanoic acid with the primary amino group of serotonin. It derives from a hexadecanoic acid.


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is an amino tetrasaccharide antigen consisting of two 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached. It has the role of antigen . It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>Cc1cc(O)c2OC3=C(Oc2c1)C(=O)C(O)=C1C(=O)C2(C)C(C(C)=CC2=O)C31C</smiles> <smiles>Cc1cc(O)c2OC3=C(Oc2c1)C(=O)C(O)=C1C(=O)C2(C)C(C(C)=CC2=O)C31C</smiles> is an organic heteropentacyclic compound and polyketide that is 11a,11b-dihydrobenzo[b]cyclopenta[2,3]indeno[4,5-e][1,4]dioxine-6,8,9(8aH)-trione which is substituted by hydroxy groups at positions 1 and 7, and by methyl groups at the 3, 8a, 11 and 11b positions. A cathepsin K inhibitor, it was first isolated from Paecilomyces carneus and subsequently obtained from Aspergillus nidulans cocultivated with a soil-dwelling actinomycete. It has the role of EC 3.4.22.38 (cathepsin K) inhibitor . It has the role of fungal metabolite . It is also related to or classified as polyketide  . It is also related to or classified as phenols  . It is also related to or classified as organic heteropentacyclic compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[NH3+]</smiles> is a phosphatidylethanolamine 36:1 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](OC)[C@@]1([H])O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](OC)[C@@]1([H])O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A disaccharide derivative consisting of a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl residue and a 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranonosyl joined via an alpha-(2->8)-linkage. It has the role of antigen . It is also related to or classified as disaccharide derivative .


The molecule <smiles>Cc1cc(O)c2OC3=C(Oc2c1)C1(C)C2C(C)=CC(=O)C2(C)C(=O)C1=C(O)C3=O</smiles> <smiles>Cc1cc(O)c2OC3=C(Oc2c1)C1(C)C2C(C)=CC(=O)C2(C)C(=O)C1=C(O)C3=O</smiles> is an organic heteropentacyclic compound and polyketide that is 11a,11b-dihydrobenzo[b]cyclopenta[2,3]indeno[4,5-e][1,4]dioxine-6,8,9(8aH)-trione which is substituted by hydroxy groups at positions 4 and 7, and by methyl groups at the 2, 8a, 11 and 11b positions. A cathepsin K inhibitor, it was first isolated from Paecilomyces carneus and subsequently obtained from Aspergillus nidulans cocultivated with  a soil-dwelling actinomycete. It has the role of EC 3.4.22.38 (cathepsin K) inhibitor . It has the role of fungal metabolite . It is also related to or classified as polyketide  . It is also related to or classified as phenols  . It is also related to or classified as organic heteropentacyclic compound .


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H](C(OC3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H](C(OC5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)CO)O)O)CO)O)O)COS(=O)(=O)O)O)O)CO)C(=O)O</smiles> is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3-HexA-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.


The molecule <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](N)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(O)(=O)=O)O</smiles> <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](N)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(O)(=O)=O)O</smiles> is A sulfoglycosphingolipid that is sphingosine substituted on O-1 by a 3-O-sulfo-beta-D-galactosyl group; sulfatide in which one acyl chain has been removed by ozonolysis. It is also related to or classified as sulfoglycosphingolipid .


The molecule <smiles>CC1=NC[C@@H]([C@H](N1)C(=O)O)O</smiles> is a carboxamidine heterocycle which is obtained by formal condensation of 4-amino-L-allothreonine with acetic acid. It is a carboxamidine, a secondary alcohol, a member of 1,4,5,6-tetrahydropyrimidines and a monocarboxylic acid. It is a conjugate acid of a 5-hydroxyectoinate. It is a tautomer of a 5-hydroxyectoine zwitterion.


The molecule <smiles>[H]C(=C([H])C1=[N+](CC)c2ccccc2C1(C)C)C([H])=C1N(CC)c2ccccc2C1(C)C</smiles> <smiles>[H]C(=C([H])C1=[N+](CC)c2ccccc2C1(C)C)C([H])=C1N(CC)c2ccccc2C1(C)C</smiles> is the cationic form of a C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has the role of fluorochrome . It is also related to or classified as cyanine dye , indolium ion .


The molecule <smiles>CO[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1c(NCCCCCCN)nc2c(N)ncnc12</smiles> <smiles>CO[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1c(NCCCCCCN)nc2c(N)ncnc12</smiles> is the 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP substituted on C-8 by a 6-aminohexylamino group and methyl-substituted at O-2 of the ribose moiety. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1C(C2=C(C3=C4C(=C2O1)C(=CC(=O)C4=C(C(=C3O)OC)O)C)O)(C)C</smiles> is an organic heterotetracyclic compound that is 8,9-dihydro-4H-phenaleno[1,2-b]furan substituted by methyl groups at positions 1,8,8 and 9R, hydroxy groups at positions 3,4 and 7, methoxy group at position 5 and oxo group at position 6. It is isolated from the soil fungus, Penicillium herquei. It has a role as a fungal metabolite and an antibacterial agent. It is an organic heterotetracyclic compound, a member of phenols, an enone and a polyketide. It is a conjugate acid of a deoxyherqueinone(1-).


The molecule <smiles>CN(C)c1ccc2c(-c3ccc(NC(=S)Nc4ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc5ccccc5N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c4)cc3C([O-])=O)c3ccc(cc3oc2c1)=[N+](C)C</smiles> <smiles>CN(C)c1ccc2c(-c3ccc(NC(=S)Nc4ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc5ccccc5N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c4)cc3C([O-])=O)c3ccc(cc3oc2c1)=[N+](C)C</smiles> is A xanthene dye-based thiourea conjugate. It has the role of fluorochrome . It is also related to or classified as xanthene dye .


The molecule <smiles>C=12NC=3C(=CC=CC3C1CCO[C@]2(CC(=O)O)CC)CC</smiles> <smiles>C=12NC=3C(=CC=CC3C1CCO[C@]2(CC(=O)O)CC)CC</smiles> is the S-enantiomer of etodolac. It is a preferential inhibitor of cyclo-oxygenase 2 and a non-steroidal anti-inflammatory, whereas the enantiomer, (R)-etodolac, is inactive. The racemate is commonly used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. It has the role of non-narcotic analgesic . It has the role of cyclooxygenase 2 inhibitor . It is also related to or classified as etodolac  .


The molecule <smiles>CC(=O)NC1=CC(=CC=C1)O</smiles> is a derivative of phenol which has an acetamido substituent located meta to the phenolic -OH group. It is a non-toxic regioisomer of paracetamol with analgesic properties, but has never been marketed as a drug. It has a role as a non-narcotic analgesic. It is a member of acetamides and a member of phenols.


The molecule <smiles>C=1CC=CC(C([O-])=O)C1</smiles> <smiles>C=1CC=CC(C([O-])=O)C1</smiles> is major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cycloalkadiene  .


The molecule <smiles>N1=CN=C2C(N=C(N2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)O)NCCCCCCN)=C1N</smiles> <smiles>N1=CN=C2C(N=C(N2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)O)NCCCCCCN)=C1N</smiles> is A 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylamino group. Its functional parent is 3',5'-cyclic AMP . It is also related to or classified as 3',5'-cyclic purine nucleotide , primary amino compound , secondary amino compound , adenyl ribonucleotide .


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O)O)O</smiles> is a carbohydrate acid that is heptanoic acid substituted by hydroxy groups at C-2, C-3, C-4, C-5, C-6, and C-7. It has a role as a metabolite. It is a carbohydrate acid and a monocarboxylic acid. It derives from a heptanoic acid.


The molecule <smiles>CCc1cccc2c3CCO[C@](CC)(CC(O)=O)c3[nH]c12</smiles> <smiles>CCc1cccc2c3CCO[C@](CC)(CC(O)=O)c3[nH]c12</smiles> is the R-enantiomer of etodolac. It is inactive, in contrast to the enantiomer, (S)-etodolac, which is a preferential inhibitor of cyclo-oxygenase 2 and a non-steroidal anti-inflammatory. The racemate is commonly used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. It is also related to or classified as etodolac  .


The molecule <smiles>[I-].[H]C(=C([H])C1=[N+](CC)c2ccccc2C1(C)C)C([H])=C1N(CC)c2ccccc2C1(C)C</smiles> <smiles>[I-].[H]C(=C([H])C1=[N+](CC)c2ccccc2C1(C)C)C([H])=C1N(CC)c2ccccc2C1(C)C</smiles> is A C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has the role of fluorochrome . It is also related to or classified as cyanine dye , organic iodide salt .


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)N)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C</smiles> is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide moiety is L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine. It has a role as a mouse metabolite. It is a conjugate acid of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine(2-).


The molecule <smiles>CNC(=O)c1cccnc1</smiles> <smiles>CNC(=O)c1cccnc1</smiles> is A pyridinecarboxamide that is nicotinamide in which one of the amide hydrogens is substituted by a methyl group. It has the role of metabolite . Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>CN(C)CCCSC1=CC=CC=C1NC(=O)/C=C/C2=CC=CC=C2</smiles> is an aryl sulfide that is (2E)-3-phenyl-N-(2-sulfanylphenyl)prop-2-enamide in which the hydrogen of the thiol group is substituted by a 3-(dimethylamino)propyl group. It is a 5-hydroxytryptamine receptor antagonist and an inhibitor of SARS-CoV replication. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an antiviral agent and an anticoronaviral agent. It is a tertiary amino compound, a secondary carboxamide, a member of cinnamamides and an aryl sulfide. It is a conjugate base of a cinanserin(1+).


The molecule <smiles>[H][C@]12Cc3c(SC[C@]([H])(NC(=O)[C@]([H])(NC(=O)[C@@H](NC(=O)[C@H](C[C@@](C)(O)CO)NC1=O)C(C)C)[C@@H](O)C(=O)NCCNC(=O)CCCCCCC(=O)COc1ccc(cc1)C1=[N+]4C(C=C1)=Cc1ccc(-c5cccs5)n1[B-]4(F)F)C(=O)N1C[C@@H](O)C[C@@]1([H])C(=O)N[C@@H](C)C(=O)N2)[nH]c1ccccc31</smiles> <smiles>[H][C@]12Cc3c(SC[C@]([H])(NC(=O)[C@]([H])(NC(=O)[C@@H](NC(=O)[C@H](C[C@@](C)(O)CO)NC1=O)C(C)C)[C@@H](O)C(=O)NCCNC(=O)CCCCCCC(=O)COc1ccc(cc1)C1=[N+]4C(C=C1)=Cc1ccc(-c5cccs5)n1[B-]4(F)F)C(=O)N1C[C@@H](O)C[C@@]1([H])C(=O)N[C@@H](C)C(=O)N2)[nH]c1ccccc31</smiles> is A BODIPY dye conjugated to the bicyclic peptide phallacidin via an amide linkage. It has the role of fluorochrome . Its functional parent is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene . Its functional parent is phallacidin . It is also related to or classified as BODIPY dye .


The molecule <smiles>CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is trianion of trans,poly-cis-decaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[K+].[K+].[K+].[K+].[K+].[K+].[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O</smiles> <smiles>[K+].[K+].[K+].[K+].[K+].[K+].[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O</smiles> is A xanthene dye-based amide comjugate. It has the role of fluorochrome . Its functional parent is fluorescein (lactone form) . It is also related to or classified as xanthene dye , organic potassium salt .


The molecule <smiles>C=1(C=CC=C(C1C(C2=C(C=C(C=C2C(O)=O)C)O)=O)O)O</smiles> <smiles>C=1(C=CC=C(C1C(C2=C(C=C(C=C2C(O)=O)C)O)=O)O)O</smiles> is A member of the class of benzophenones in which one phenyl group is substituted at positions 2 and 6 by hydroxy groups while the other is substituted at positions 2, 4, and 6 by hydroxy, methyl, and carboxy groups, respectively. First obtained from the fungal strain Monodictys putredinis, isolated from the inner tissue of a marine green alga, it was subsequently obtained from the fungus Aspergillus nidulans. It has the role of metabolite . It is also related to or classified as benzoic acids , benzophenones , monocarboxylic acid , resorcinols .


The molecule <smiles>CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4CC(=O)O3)(OC5)C)O)O)C)O</smiles> is a quassinoid isolated from Ailanthus malabarica and Quassia indica and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a triol and a secondary alpha-hydroxy ketone.


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O[C@@]6(C[C@@H](O)[C@@H](O)[C@H](O6)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O[C@@]6(C[C@@H](O)[C@@H](O)[C@H](O6)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O</smiles> is (KDO)4-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3. It is also related to or classified as lipid IVA oxoanion .


The molecule <smiles>CC[C@H](C)\C=C(C)\C=C\C(=O)c1occ2C(=O)[C@@](C)(O)[C@H](O)Cc12</smiles> <smiles>CC[C@H](C)\C=C(C)\C=C\C(=O)c1occ2C(=O)[C@@](C)(O)[C@H](O)Cc12</smiles> is A member of the class of 2-benzofurans that is 6,7-dihydro-2-benzofuran-4(5H)-one that is substituted at positions 5 and 6 by hydroxy groups, at position 5 by a methyl group and at position 1 by a (2E,4E,6S)-4,6-dimethylocta-2,4-dienoyl group (the 5S,6R-diastereoisomer). A polyketide that was first obtained from the fungus Aspergillus nidulans by using a genomic mining approach. It has the role of antineoplastic agent . It has the role of fungal metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as diol  . It is also related to or classified as polyketide  . It is also related to or classified as secondary alcohol  .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as 2-benzofurans , cyclic ketone .


The molecule <smiles>C[C@H]1C2=C(C[C@@H](O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O</smiles> is a pyranonaphthoquinone antibiotic from strain OS-3966 of Streptomyces rosa var. notoensis. It has a role as a bacterial metabolite. It is a benzoisochromanequinone, an organooxygen heterocyclic antibiotic, a member of p-quinones and a monocarboxylic acid.


The molecule <smiles>OC(=O)CCc1cc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3cc(CCC(O)=O)c(=O)cc3oc2cc1O</smiles> <smiles>OC(=O)CCc1cc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3cc(CCC(O)=O)c(=O)cc3oc2cc1O</smiles> is A 2',7'-bis-(2-carboxyethyl)carboxyfluorescein compound having a carboxy substituent in the 5-position. It has the role of fluorochrome . Its functional parent is fluorescein (acid form) . It is also related to or classified as 2',7'-bis-(2-carboxyethyl)carboxyfluorescein .


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O</smiles> is (KDO)3-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3. It is also related to or classified as an alpha-Kdo-(2->4)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(7-)  . It is also related to or classified as lipid IVA oxoanion .


The molecule <smiles>C1[C@@H](OP(=O)(O1)O)[C@H](C2=NC3=C(NC2)N=C(NC3=O)N)O</smiles> is the 2',3'-cyclic phosphate derivative of 7,8-dihydro-D-neopterin. It is a pterin phosphate, a member of neopterins and a dihydropterin. It derives from a 7,8-dihydroneopterin. It is a conjugate acid of a 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate(1-).


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as oleyl (9Z-octadecenyl). It is also related to or classified as 1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as lysophosphatidylcholine O-18:1  .


The molecule <smiles>CC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br)C(=O)NC)C#N</smiles> is a carboxamide that is chlorantraniliprole in which the chlorine atom attached to the phenyl ring has been replaced by a cyano group. A ryanodine receptor agonist, it is used as insecticide for the control of whitefly, thrips, aphids, fruitflies, and fruit worms in crops such as onions, potatoes and tomatoes. It is highly toxic to honeybees. It has a role as a ryanodine receptor agonist. It is a pyrazole insecticide, a nitrile, an organochlorine compound, an organobromine compound, a member of pyridines and a secondary carboxamide.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and palmitoyl as the N-acyl group. It is also related to or classified as galactosylceramide sulfate  . It is also related to or classified as N-acyl-beta-D-galactosylsphingosine  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN</smiles> is A 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as arachidonoyl. It has the role of human metabolite . Its functional parent is arachidonic acid . It is also related to or classified as 1-acyl-sn-glycero-3-phosphoethanolamine  . It is also related to or classified as lysophosphatidylethanolamine 20:4  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C</smiles> is a steroid sulfate that is 21-hydroxypregnenolone in which both hydroxy hydrogens have been replaced by sulfo groups. It has a role as a human blood serum metabolite. It is a steroid sulfate and a 20-oxo steroid. It derives from a 21-hydroxypregnenolone. It is a conjugate acid of a 21-hydroxypregnenolone disulfate anion and a 21-hydroxypregnenolone disulfate(2-).


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O[C@@]6(C[C@@H](O)[C@@H](O)[C@H](O6)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O[C@@]6(C[C@@H](O)[C@@H](O)[C@H](O6)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O</smiles> is lipid IVA glycosylated with four 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of (KDO)4-lipid IVA(8-) . It is also related to or classified as lipid As .