The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)[O-])[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-His. It is a tautomer of a member of Ala-His.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylglycerol in which the 1- and 2-acyl groups are specified as palmitoyl and oleoyl respectively. It derives from a hexadecanoic acid and an oleic acid. It is a conjugate acid of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol(1-).


The molecule <smiles>C[C@H]1CC2=C(C(=CC(=C2C(=N1)C)OC)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)OC)C</smiles> is an isoquinoline alkaloid that is (3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline substituted by a 4,5-dimethoxy-7-methylnaphthalen-1-yl group at position 5. It is isolated from the leaves of Ancistrocladus tanzaniensis and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. It has a role as a metabolite, an antileishmanial agent, an antiplasmodial drug and a trypanocidal drug. It is an aromatic ether, an isoquinoline alkaloid, a methoxynaphthalene, a member of methylnaphthalenes, a biaryl and a member of isoquinolines.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCN(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=C(C=C2)C=CC)C(=O)CN3CCOCC3</smiles> <smiles>CCN(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=C(C=C2)C=CC)C(=O)CN3CCOCC3</smiles> is LSM-41007. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)(C)C1=NC2=C(N1)C3=C(C=C(C=C3)F)C4=C2C=CNC4=O</smiles> is an organic heterotetracyclic compound that is 1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one bearing additional tert-butyl and fluoro substituents at positions 2 and 9 respectively. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is an organic heterotetracyclic compound and an organofluorine compound.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H](C(=O)O)N)C(C(=O)O)O</smiles> is an amino dicarboxylic acid that is L-glutamic acid substituted by a hydroxy group at position 4. It is an amino dicarboxylic acid, a secondary alcohol, a non-proteinogenic L-alpha-amino acid and a hydroxy-L-glutamic acid. It is a conjugate acid of a 4-hydroxy-L-glutamate(1-).


The molecule <smiles>O1C(C(O)C(O)C(O)C1CO)C2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(=C(O)C=C2O)C(=O)CCC4=CC(O)=CC=C4</smiles> <smiles>O1C(C(O)C(O)C(O)C1CO)C2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(=C(O)C=C2O)C(=O)CCC4=CC(O)=CC=C4</smiles> is 6-{3,5-dihydroxy-2-[3-(3-hydroxyphenyl)propanoyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)[C@@H](C(=O)NC(CC(=O)OC)C1=CC=C(C=C1)Cl)NC(=O)OC(C)C</smiles> is a diastereoisomeric mixture of L-(R)- and L-(S)-valifenalate. An anti-peronosporic fungicide, it is used to control mildew in many crops including grapes, potatoes and tomatoes. It has a role as an antifungal agrochemical. It is a diastereoisomeric mixture and an acylamino acid fungicide. It contains a L-(R)-valifenalate and a L-(S)-valifenalate.


The molecule <smiles>CCC(C)C(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)C)O)C</smiles> is a phorbol ester that is 12-deoxyphorbol in which the hydroxy groups at positions 13 and 20 have been converted to their respective 2-methylbutanoate and acetate esters. It has a role as a plant metabolite. It is a phorbol ester, a butyrate ester, an acetate ester and a tertiary alpha-hydroxy ketone.


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 corresponding to (p-aminophenyl)arsonic acid (arsanilic acid). It is also related to or classified as organoarsenic compound , aromatic diazonium ion .


The molecule <smiles>C([C@H]([C@@H]([C@H](C=O)O)O)O)OP(=O)(O)O</smiles> is a xylose phosphate that is D-xylose carrying a phosphate group at position 5. It has a role as a bacterial metabolite. It derives from an aldehydo-D-xylose.


The molecule <smiles>CC(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=O)/C)/C)C</smiles> is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been replaced by a formyl group. It has a role as a bacterial metabolite. It is an enal and an apo carotenoid triterpenoid. It derives from a hydride of a 4,4'-diapolycopene.


The molecule <smiles>CN1CC[C@@]23[C@@H]4NC5=CC=CC=C5[C@@]2([C@@H]1NC6=CC=CC=C36)CCN4C</smiles> is the principal alkaloid of the plant family Calycanthaceae. It is a calycanthaceous alkaloid, an aminal and an organonitrogen heterocyclic compound. It derives from a hydride of a calycanine.


The molecule <smiles>CCNC1=NC(=O)NC(=N1)NC(C)C</smiles> is a monohydroxy-1,3,5-triazine that is atrazine in which the chloro group has been replaced by a hydroxy group. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a monohydroxy-1,3,5-triazine. It derives from an atrazine.


The molecule <smiles>C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N</smiles> is a 1-ribosylimidazolecarboxamide in which the carboxamide group is situated at position 4 of the imidazole ring, which is further substituted at position 5 by an amino group. A purine nucleoside analogue and activator of AMP-activated protein kinase, it is is used for the treatment of acute lymphoblastic leukemia and is reported to have cardioprotective effects. It has a role as a platelet aggregation inhibitor and an antineoplastic agent. It is an aminoimidazole, a nucleoside analogue and a 1-ribosylimidazolecarboxamide.


The molecule <smiles>C1=CC(=C[N+](=C1)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)([O-])[O-])O)O)O)C(=O)N</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of alpha-NADP(+); major species at pH 7.3. It is a conjugate base of an alpha-NADP(+).


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC=C4)=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC=C4)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of benzoyl-AMP; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>COC(=O)[C@@H](N)CC(C)C</smiles> <smiles>COC(=O)[C@@H](N)CC(C)C</smiles> is the methyl ester of L-leucine.  It is also related to or classified as methyl ester  . It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as L-leucine derivative .


The molecule <smiles>CC/C(=C(\\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3</smiles> is a tertiary amino compound and a stilbenoid. It has a role as an estrogen receptor antagonist, a bone density conservation agent, an estrogen receptor modulator, an estrogen antagonist, an angiogenesis inhibitor, an EC 2.7.11.13 (protein kinase C) inhibitor, an EC 1.2.3.1 (aldehyde oxidase) inhibitor and an antineoplastic agent. It derives from a hydride of a stilbene.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)N=N2)[C@@H](C)CO</smiles> is (8R,9S)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-amino-1,3-thiazol-4-ylacetic acid with the anilino group of (1R)-2-{[2-(4-aminophenyl)ethyl]amino}-1-phenylethanol. Used for the treatment of overactive bladder syndrome. It has a role as a beta-adrenergic agonist. It is a member of 1,3-thiazoles, an aromatic amide, a member of ethanolamines and a monocarboxylic acid amide.


The molecule <smiles>C(C[NH3+])CCC[NH2+]CC([C@@H](CO)OP([O-])([O-])=O)=O</smiles> <smiles>C(C[NH3+])CCC[NH2+]CC([C@@H](CO)OP([O-])([O-])=O)=O</smiles> is N-(3-O-phospho-D-erythrulosyl)-cadaverine. Its functional parent is cadaverine(2+) . It is also related to or classified as zwitterion  .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)C4=CC=CC=C4N)O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 2-aminobenzoylacetyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-aminobenzoylacetyl-CoA.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(d18:0/24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/24:0)(2-).


The molecule <smiles>CCCCCC/C=C/C=C\\CCCCCCCC(=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 octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,11E)-octadecadienoic acid. It derives from a 9-cis,11-trans-octadecadienoic acid. It is a conjugate acid of a (9Z,11E)-octadecadienoyl-CoA(4-).


The molecule <smiles>C1[C@H]2[C@H]([C@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> <smiles>C1[C@H]2[C@H]([C@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6R,7R,8S)-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-4-(phenylmethyl)sulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC</smiles> is a phthalate ester that is the dipentyl ester of benzene-1,2-dicarboxylic acid. It has a role as a plasticiser. It is a phthalate ester and a diester. It derives from a pentan-1-ol.


The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)CCCN2C(=CN=N2)CO1)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)CCCN2C(=CN=N2)CO1)[C@@H](C)CO)C</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(propyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C[NH3+])CCC[NH2+]CC([C@@H](CO)O)=O</smiles> <smiles>C(C[NH3+])CCC[NH2+]CC([C@@H](CO)O)=O</smiles> is N-(D-erythrulosyl)-cadaverine(2+). Its functional parent is D-erythrulose . Its functional parent is cadaverine(2+) . It is also related to or classified as secondary ammonium ion  . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is GTP. It has the role of uncoupling protein inhibitor . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of GTP(3-) . It is also related to or classified as purine ribonucleoside 5'-triphosphate , guanosine 5'-phosphate .


The molecule <smiles>CCCCNC(=O)[C@H](CS)NC(=O)/C(=N\\OC)/C1=CC=CO1</smiles> is a monocarboxylic acid amide obtained by formal condensation between N-butyl-L-cysteinamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid. It is a member of furans, an oxime O-ether, a monocarboxylic acid amide and a L-cysteine derivative.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is 1-[(3R,9S,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])O)O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is an ionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-archaetidyl-1D-myo-inositol 3-phosphate. It is a conjugate base of a 1-archaetidyl-1D-myo-inositol 3-phosphate.


The molecule <smiles>C1=CC(=C2C(=C1)N=NS2)C(=O)S</smiles> is a benzothiadiazole that is 1,2,3-benzothiadiazole in which the hydrogen at position 7 is replaced by a sulfanylcarbonyl group. It is used (particularly as its S-methyl thioester) as a fungicide and plant activator. It has a role as a plant activator and an antifungal agrochemical.


The molecule <smiles>O1C(C(O)C(O)C(O)C1CO)C2=C(O)C(=C(O)C=C2O)C(=O)CCC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC=C3</smiles> <smiles>O1C(C(O)C(O)C(O)C1CO)C2=C(O)C(=C(O)C=C2O)C(=O)CCC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC=C3</smiles> is 3,4,5-trihydroxy-6-[3-(3-oxo-3-{2,4,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propyl)phenoxy]oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CN=C4)=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CN=C4)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of nicotinyl-AMP; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O=C(OC)[C@@H]([C@@H](OC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(COC(=O)C)C)C)C(=O)O)CC(=O)O</smiles> <smiles>O=C(OC)[C@@H]([C@@H](OC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(COC(=O)C)C)C)C(=O)O)CC(=O)O</smiles> is Cryptoporic acid P. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC1=CC(=O)CC(C1(/C=C/C(C)O)O)(C)C</smiles> is a fenchane monoterpenoid that is 3,5,5-trimethylcyclohex-2-en-1-one substituted by a hydroxy and a (1E)-3-hydroxybut-1-en-1-yl group at position 4. It has a role as a plant metabolite.


The molecule <smiles>C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)N[C@H](C([O-])=O)CC1=CC=CC=C1</smiles> <smiles>C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)N[C@H](C([O-])=O)CC1=CC=CC=C1</smiles> is N-DHA-L-phenylalanine(1-). Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate . It is also related to or classified as N-(fatty acyl)-L-phenylalanine(1-)  .


The molecule <smiles>C1[C@@H]([C@H](OC2=C1C=CC(=C2)O)C3=CC(=C(C=C3)O)O)O</smiles> is a tetrahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 7, 3' and 4'. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a plant metabolite. It is a tetrahydroxyflavan and a catechin. It derives from a hydride of a (2S)-flavan.


The molecule <smiles>C([C@@H](C([O-])=O)[NH3+])CCC[NH2+]CC([C@@H](CO)OP([O-])([O-])=O)=O</smiles> <smiles>C([C@@H](C([O-])=O)[NH3+])CCC[NH2+]CC([C@@H](CO)OP([O-])([O-])=O)=O</smiles> is N(6)-(3-O-phospho-D-erythrulosyl)-L-lysinium zwitterion. Its functional parent is L-lysinium(1+) . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>C[C@H]([C@H]1C(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C(=O)N1)C(C)C)C(C)C)C(C)C)O</smiles> is a homodetic cyclic peptide that consists of L-valine and L-threonine as the amino acid residues. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.


The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)Br</smiles> is a pyrimidine ribonucleoside 5'-monophosphate having 5-bromouracil as the pyrimidine component. It is a pyrimidine ribonucleoside 5'-monophosphate and an organobromine compound. It derives from a uridine 5'-monophosphate.


The molecule <smiles>[H][C@](O)(C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C([O-])=O</smiles> <smiles>[H][C@](O)(C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C([O-])=O</smiles> is A mannarate(2-) that is the dianion obtained by the deprotonation of the carboxy groups of L-mannaric acid. It is also related to or classified as mannarate(2-)  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34</smiles> is a 3-oxo Delta(4)-steroid that is estr-4-en-3-one substituted by a beta-hydroxy group at position 17. It has a role as a human metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and an anabolic androgenic steroid. It derives from a hydride of an estrane.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N</smiles> is a sixteen membered polypeptide consisting of Ala, Leu, Trp, Lys, Asn, Met, Leu, Lys, Gly, Ile, Gly, Lys, Leu, Ala, Gly and Lys-NH2 residues joined in sequence. A fragment of the amphibian skin peptide dermaseptin s3 It is a polypeptide and a peptidyl amide.


The molecule <smiles>C([C@@H](C([O-])=O)[NH3+])CCC[NH2+]CC([C@@H](CO)O)=O</smiles> <smiles>C([C@@H](C([O-])=O)[NH3+])CCC[NH2+]CC([C@@H](CO)O)=O</smiles> is N(6)-(D-erythrulosyl)-L-lysinium zwitterion. Its functional parent is D-erythrulose . Its functional parent is L-lysinium(1+) . It is also related to or classified as amino-acid cation .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a phosphatidylcholine 32:2 in which both phosphatidyl acyl groups are specified as palmitoleoyl. It has a role as a mouse metabolite. It derives from a palmitoleic acid.


The molecule <smiles>C(CC(=O)O)C(=O)CC(=O)O</smiles> is an oxo dicarboxylic acid consisting of adipic acid having a single oxo group at the 3-position. It has a role as a bacterial xenobiotic metabolite and a human metabolite. It derives from an adipic acid. It is a conjugate acid of a 3-oxoadipate(2-).


The molecule <smiles>C1=C(C=C(C(=C1I)O)I)C#N</smiles> is a nitrile that is benzonitrile substituted by a hydroxy group at position 4 and iodo groups at positions 3 and 5. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a nitrile and an iodophenol.


The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> is (8R,9R,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[NH+]1C[C@H]2[C@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24</smiles> is an organic cation that is the conjugate acid of (S,S)-asenapine, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S,S)-asenapine. It is an enantiomer of a (R,R)-asenapine(1+).


The molecule <smiles>[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> <smiles>[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> is A morphinane alkaloid that is a highly potent opiate analgesic psychoactive drug. Morphine acts directly on the central nervous system (CNS) to relieve pain but has a high potential for addiction, with tolerance and both physical and psychological dependence developing rapidly. Morphine is the most abundant opiate found in Papaver somniferum (the opium poppy). It has the role of geroprotector . It has the role of opioid analgesic . It has the role of vasodilator agent . It has the role of xenobiotic . It has the role of anaesthetic . It has the role of mu-opioid receptor agonist . It has the role of plant metabolite . It has the role of environmental contaminant . It has the role of drug allergen . It is also related to or classified as morphinane alkaloid , organic heteropentacyclic compound , tertiary amino compound .


The molecule <smiles>CC(N)Cc1c[nH]c2ccccc12</smiles> <smiles>CC(N)Cc1c[nH]c2ccccc12</smiles> is A tryptamine derivative having a methyl substituent at the alpha-position. It is also related to or classified as tryptamines .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[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(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a CDP-diacylglycerol in which both phosphatidyl acyl groups are specified as arachidonoyl. It is a CDP-diacylglycerol and an arachidonic acid. It is a conjugate acid of a CDP-1,2-diarachidonoyl-sn-glycerol(2-).


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N</smiles> is a guanosine bisphosphate having a diphosphate at the 3'-position and a triphosphate at the 5'-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a guanosine bisphosphate and a guanosine 5'-phosphate. It is a conjugate acid of a guanosine 3'-diphosphate 5'-triphosphate hexaanion.


The molecule <smiles>CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CO</smiles> is an alkaloid of the ergoline family that occurs as a minor constituent in some species of fungi and in the morning glory family of plants. Its structure is that of ergoline with a methyl group at N-6 and a beta-hydroxymethyl substituent at C-8.


The molecule <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C</smiles> <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C</smiles> is fludrocortisone. It has the role of anti-inflammatory drug . It has the role of adrenergic agent .    It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(4) steroid  .  It is also related to or classified as C21-steroid  . It is also related to or classified as mineralocorticoid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-oxo steroid , fluorinated steroid .


The molecule <smiles>NC(CSCC(N)C(O)=O)C(O)=O</smiles> <smiles>NC(CSCC(N)C(O)=O)C(O)=O</smiles> is an alanine derivative in which two alanine residues are linked on their beta-carbons by a thioether linkage. It has the role of bacterial metabolite . It is also related to or classified as organic sulfide  . It is also related to or classified as alanine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@@H]([C@H](O[C@H]([C@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)CO)O)O)CO)O)O)O)O</smiles> is a branched amino octasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue of which is also linked (1->6) a further alpha-D-mannosyl residue. It has a role as an epitope. It is an amino octasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(C)C/C=C/C(C)C</smiles> is an alkene that is (3E)-oct-3-ene substituted by methyl groups at positions 2 and 6. Metabolite observed in cancer metabolism. It has a role as a human metabolite.


The molecule <smiles>C(C[NH3+])CCC[NH2+]CC([C@@H]([C@@H](CO)O)OP([O-])([O-])=O)=O</smiles> <smiles>C(C[NH3+])CCC[NH2+]CC([C@@H]([C@@H](CO)O)OP([O-])([O-])=O)=O</smiles> is N-(3-O-phospho-D-ribulosyl)-cadaverine. Its functional parent is cadaverine(2+) . It is also related to or classified as zwitterion  .


The molecule <smiles>CCC(C(C)O)C(=O)O</smiles> is a 3-hydroxy monocarboxylic acid that is butyric acid substituted at positions 2 and 3 by ethyl and hydroxy groups respectively. It is a 3-hydroxy monocarboxylic acid and a secondary alcohol.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9S,10R)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=O)C(CC1)C(C)C</smiles> is a p-menthane monoterpenoid that is cyclohex-2-en-1-one substituted by a methyl group at position 3 and an isopropyl group at position 6. It has a role as a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid and a cyclic terpene ketone.


The molecule <smiles>CC(C)(C)C1=CC(=CC(=C1OC)C2=CC3=C(C=C2)C=C(C=C3)[N-]S(=O)(=O)C)N4C=CC(=O)NC4=O.O.[Na+]</smiles> is a hydrate that is the monohydrate form of dasabuvir sodium; used in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a nonnucleoside hepatitis C virus polymerase inhibitor. It contains a dasabuvir sodium.


The molecule <smiles>CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-41009. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> <smiles>[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end. It has the role of fluorochrome . It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C</smiles> is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with an additonal hydroxy group at position 4' and a prenyl group at position 3'. Isolated from seeds of Psoralea corylifolia, it exhibits inhibitory activity against DNA polymerase and platelet aggregation. It has a role as a platelet aggregation inhibitor, an antineoplastic agent, a plant metabolite and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor.


The molecule <smiles>CCN(CC)C(=O)C1CN2CCC3=CC(=C(C=C3C2CC1OC(=O)C)OC)OC</smiles> is a monocarboxylic acid amide. It has a role as an antiemetic, a sedative, a H1-receptor antagonist, a muscarinic antagonist and an antipsychotic agent.


The molecule <smiles>C(=O)([C@H]1NCCC1)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](CC)C)CCC(=O)O</smiles> <smiles>C(=O)([C@H]1NCCC1)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](CC)C)CCC(=O)O</smiles> is A tripeptide composed of L-proline, L-glutamic acid and L-isoleucine joined in sequence by peptide linkages. Its functional parent is L-glutamic acid . Its functional parent is L-isoleucine . Its functional parent is L-proline . It is also related to or classified as tripeptide  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)NC(=O)C)O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a glycosyl alditol derivative consisting of D-mannopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and N-acetyl-D-glucosaminitol residues joined in sequence by (1->4) glycosidic bonds. It is a glycosyl alditol derivative, a member of acetamides, a glycoside and a glucosamine oligosaccharide. It derives from a N-acetyl-D-glucosaminitol.


The molecule <smiles>C\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@@H](CC1)OO</smiles> <smiles>C\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@@H](CC1)OO</smiles> is A germacranolide isolated from Laurus nobilis L. It has the role of metabolite . It is also related to or classified as peroxol  . It is also related to or classified as germacranolide .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O</smiles> is a UDP-sugar having alpha-D-glucuronic acid as the sugar component. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from an alpha-D-glucuronic acid. It is a conjugate acid of an UDP-alpha-D-glucuronate(3-).


The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)CO</smiles> is a member of the class of phylloquinones obtained by hydroxylation of one of the terminal methyl groups of phylloquinone itself. It is a member of phylloquinones and a primary alcohol.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)CCCN(C)C)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)CCCN(C)C)N=N2)[C@H](C)CO</smiles> is 4-(dimethylamino)-N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1C2=C(C=NC=C2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is a sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum and Tripterygium wilfordii. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid, a sesquiterpene alkaloid and a benzoate ester.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)N=N2)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O</smiles> is a gluconic acid phosphate having the phosphate group at the 6-position. It is an intermediate in the pentose phosphate pathway. It has a role as a fundamental metabolite. It is a conjugate acid of a 6-phosphonatooxy-D-gluconate and a 6-phospho-D-gluconate.


The molecule <smiles>C([C@@H](C([O-])=O)[NH3+])CCC[NH2+]CC([C@@H]([C@@H](CO)O)OP([O-])([O-])=O)=O</smiles> <smiles>C([C@@H](C([O-])=O)[NH3+])CCC[NH2+]CC([C@@H]([C@@H](CO)O)OP([O-])([O-])=O)=O</smiles> is N(6)-(3-O-phospho-D-ribulosyl)-L-lysinium zwitterion. Its functional parent is L-lysinium(1+) . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)CO)O)NC(=O)C)C)O)O)O)O)O</smiles> is a branched amino tetrasaccharide consisting of N-acetyl-beta-glucosamine at the reducing end with an alpha-fucosyl-(1->2)-alpha-fucosyl group attached at the 3-position and an N-acetyl-beta-glucosaminyl residue attached at the 4-position. It has a role as an epitope.


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


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\O/C=C/CCCCCCC(=O)[O-]</smiles> is a oxa fatty acid anion and the conjugate base of colnelenic acid, arising from deprotonation of the carboxylic acid group. It is a straight-chain fatty acid anion, a long-chain fatty acid anion, an oxa fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a colnelenic acid.


The molecule <smiles>Oc1c(I)cc(CC(=O)ON2C(=O)CCC2=O)cc1[N+]([O-])=O</smiles> <smiles>Oc1c(I)cc(CC(=O)ON2C(=O)CCC2=O)cc1[N+]([O-])=O</smiles> is the ester formed between N-hydroxysuccinimide and (4-hydroxy-5-iodo-3-nitrophenyl)acetic acid. Its functional parent is (4-hydroxy-3-iodo-5-nitrophenyl)acetic acid . It is also related to or classified as N-hydroxysuccinimide ester  . It is also related to or classified as 2-nitrophenols .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[[(3S,9R,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1CO)[N+](=O)[O-]</smiles> is a member of the class of benzyl alcohols that is benzyl alcohol substituted at the para-position by a nitro group. It has a role as a xenobiotic metabolite. It is a member of benzyl alcohols and a C-nitro compound.


The molecule <smiles>OC1=C(C(O)=CC(O)=C1)C(=O)C(C)C</smiles> <smiles>OC1=C(C(O)=CC(O)=C1)C(=O)C(C)C</smiles> is A 2-acylphloroglucinol in which the acyl group is specified as isobutyryl. It is also related to or classified as 2-acylphloroglucinol  .


The molecule <smiles>C=C(C(=O)[O-])O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)([O-])[O-])C(=O)[O-]</smiles> is the conjugate base of 5-O-(1-carboxyvinyl)-3-phosphoshikimic acid. It is an intermediate in the shikimate pathway. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-O-(1-carboxyvinyl)-3-phosphoshikimic acid.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@@](CC(=O)[O-])(C(=O)[O-])O)O</smiles> is hexaanion of (3S)-citryl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions. It is a conjugate base of a (3S)-citryl-CoA.


The molecule <smiles>C1=CC=C(C(=C1)CCC(=O)[O-])O</smiles> is a monocarboxylic acid anion that is obtained by removal of a proton from the carbosylic acid group of 3-(2-hydroxyphenyl)propanoic acid. It has a role as a bacterial xenobiotic metabolite, a fungal xenobiotic metabolite, a human xenobiotic metabolite and a plant metabolite. It derives from a propionate. It is a conjugate base of a 3-(2-hydroxyphenyl)propanoic acid.


The molecule <smiles>[H]C1(CCC2([H])C3([H])CCC4([H])CC(CCC4(C)C3([H])CCC12C)N(C)C)C(C)N(C)C(C)=O</smiles> <smiles>[H]C1(CCC2([H])C3([H])CCC4([H])CC(CCC4(C)C3([H])CCC12C)N(C)C)C(C)N(C)C(C)=O</smiles> is A steroid alkaloid that is 5alpha-pregnane substituted by a dimethylamino group at position 3beta, a methyl group at position 20S, and an acetyl(methyl)amino group at position 21. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of plant metabolite .   It is also related to or classified as aza-steroid  . It is also related to or classified as acetamides , steroid alkaloid , tertiary amino compound .


The molecule <smiles>Cl.CN(CCCl)CCCl</smiles> <smiles>Cl.CN(CCCl)CCCl</smiles> is the hydrochloride salt of mechlorethamine. It has the role of antineoplastic agent . It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)OC)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)OC)N=N2)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(3-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O</smiles> is an N-acyl-L-arginine that is L-arginine in which one of the hydrogens attached to the alpha-amino group has been replaced by a benzoyl group. It is a N-acyl-L-arginine and a member of benzamides. It derives from a benzoic acid. It is an enantiomer of a N-benzoyl-D-arginine.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)N=N2)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCOC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=C4C=CC(OC4=C3)(C)C)OC)C</smiles> is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 3', a prenyloxy group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has a role as a metabolite and a plant metabolite.


The molecule <smiles>II</smiles> <smiles>II</smiles> is molecule comprising two covalently bonded iodine atoms with overall zero charge.. It has the role of nutrient . It is also related to or classified as diatomic iodine .


The molecule <smiles>CC[C@H](C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=C(O2)C(C)(C)OC</smiles> is a furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-methoxypropan-2-yl group at position 8, a 2-methylbutanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin and a member of phenols.


The molecule <smiles>COC1=CC(=CC(=C1O)O)[C@H](CC2=CC=C(C=C2)O)OC</smiles> is a diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 4 and 4' and methoxy groups at C-5 and alpha-position respectively (the S stereoisomer). It is isolated from the stems of Dendrobium candidum and exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a diphenylethane, a member of catechols and a member of methoxybenzenes. It derives from a hydride of a 1,2-dihydrostilbene.


The molecule <smiles>NCCC(N)=O</smiles> <smiles>NCCC(N)=O</smiles> is an amino acid amide compound consisting of propionamide having a 3-amino substituent. It is also related to or classified as amino acid amide .


The molecule <smiles>CC/C=C\\CCCCC=O</smiles> is a monounsaturated fatty aldehyde that is (3Z)-non-3-ene which is carrying an oxo group at position 1. It has a role as a plant metabolite. It is a monounsaturated fatty aldehyde, an olefinic compound and a medium-chain fatty aldehyde.


The molecule <smiles>CC1=C(C(NC(N1)=O)=O)/C=C/C(=O)C</smiles> <smiles>CC1=C(C(NC(N1)=O)=O)/C=C/C(=O)C</smiles> is A nucleobase analogue that is uracil substituted with a methyl group at position 6 and a (1E)-3-oxobut-1-en-1-yl group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has the role of epitope . Its functional parent is uracil . It is also related to or classified as pyrimidone , nucleobase analogue .


The molecule <smiles>C1CC1C(=O)N2CC3(C2)[C@@H]([C@@H](N3S(=O)(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1CC1C(=O)N2CC3(C2)[C@@H]([C@@H](N3S(=O)(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is [(2R,3R)-1-(benzenesulfonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-cyclopropylmethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCN\\1C2=CC=CC=C2S/C1=C/C=C/C3=[N+](C4=CC=CC=C4S3)CC</smiles> is the cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzothiazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a member of benzothiazoles, a cyanine dye and a benzothiazolium ion.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC1=NC(=CO1)C2=NC(=CS2)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)NCC(=O)NCC3=NC(=CS3)C(=O)NCC(=O)NCC4=NC(=CS4)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)NCC5=NC(=CS5)C6=NC(=CO6)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC7=NC(=CO7)C(=O)NCC(=O)NCC8=NC(=CO8)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC9=CNC=N9)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)N</smiles> is the current microcin B17, CHEBI:64624 is a precursor, see fig. 2 It has a role as a DNA synthesis inhibitor.


The molecule <smiles>O[AsH](=O)[O-]</smiles> is the arsenic oxoanion formed by loss os a single proton from arsonic acid. It is a conjugate base of an arsonic acid. It is a conjugate acid of an arsonate(2-).


The molecule <smiles>C(CNCCO)C(=O)O</smiles> is a beta-alanine derivative that is propanoic acid in which one of the methyl hydrogens at position 3 is replaced by a (2-hydroxyethyl)nitrilo group. It is a secondary amino compound, a beta-alanine derivative and a primary alcohol. It derives from a beta-alanine.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OP(=O)([O-])[O-]</smiles> is an acyl monophosphate(2-) in which the acyl group is specified as hexadecanoyl (palmitoyl), major species at pH 7.3. It is a conjugate base of a hexadecanoyl phosphate.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)N=N2)[C@H](C)CO</smiles> is (8R,9R)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](OS(O)(=O)=O)C(O)=O</smiles> <smiles>O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](OS(O)(=O)=O)C(O)=O</smiles> is L-iduronic acid 2-sulfate. Its functional parent is aldehydo-L-iduronic acid . It is also related to or classified as monosaccharide sulfate .


The molecule <smiles>CCO/C=C/1\\C(=O)OC(=N1)C2=CC=C(C=C2)[N+](=O)[O-]</smiles> is a 1,3-oxazolone derivative having a nitrophenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It has a role as a hapten. It is a gamma-lactone and a member of 1,3-oxazoles.


The molecule <smiles>OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(CC=C)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O</smiles> <smiles>OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(CC=C)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O</smiles> is A disaccharide derivative that is beta-D-apiofuranosyl-(1->6)-D-glucopyranose with a 4-(prop-2-en-1-yl)phenyl group substituent. It has the role of metabolite . Its functional parent is beta-D-apiofuranosyl-(1->6)-D-glucopyranose . It is also related to or classified as disaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to a Cer(d18:1/22:0). It has a role as a mouse metabolite. It derives from a docosanoic acid.


The molecule <smiles>COC(=O)CCCCCCCC(C(=C)C(=O)O)C(=O)O</smiles> is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 7-(methoxycarbonyl)heptanyl group. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid, a methyl ester and a dicarboxylic acid.


The molecule <smiles>C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O)OP(=O)([O-])[O-]</smiles> is the dianion obtained by removal of two protons from the phosphate group of D-glycero-beta-D-manno-heptose 7-phosphate. It is a conjugate base of a D-glycero-beta-D-manno-heptose 7-phosphate.


The molecule <smiles>CN1[C@H]2CCC[C@@H]1C[C@@H](C2)NC(=O)c1nn(C)c2ccccc12</smiles> <smiles>CN1[C@H]2CCC[C@@H]1C[C@@H](C2)NC(=O)c1nn(C)c2ccccc12</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 1-methyl-1H-indazole-3-carboxylic acid with the primary amino group of (3-endo)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine. A selective 5-HT3 receptor antagonist, it is used (generally as the monohydrochloride salt) to manage nausea and vomiting caused by cancer chemotherapy and radiotherapy, and to prevent and treat postoperative nausea and vomiting. It has the role of serotonergic antagonist . It has the role of antiemetic . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as indazoles , tertiary amino compound .


The molecule <smiles>O[C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)C(C4)CO)C)(CC2)[H])[H])(CC1)[H])C)C#C</smiles> <smiles>O[C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)C(C4)CO)C)(CC2)[H])[H])(CC1)[H])C)C#C</smiles> is 2-Hydroxymethylethisterone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)N=N2)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H](CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)[N+](C)(C)C)C(=O)NCC(=O)NCC(=O)O</smiles> is a tripeptide consisting of AcTyrGlyGly with a (4-trimethylammoniophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a tripeptide and a monoazo compound.


The molecule <smiles>ClC1=C(OC)C(C2=C3C(=O)C=4C(=O)C5=C(O)C=C(O)C=C5C(C4C(C3=CC(=C2)O)=O)(C)C)=C(C)C=C1O</smiles> <smiles>ClC1=C(OC)C(C2=C3C(=O)C=4C(=O)C5=C(O)C=C(O)C=C5C(C4C(C3=CC(=C2)O)=O)(C)C)=C(C)C=C1O</smiles> is Naphthacemycin A2. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2C#N)C(=O)C3=CC=CC=C3F)CO</smiles> <smiles>C1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2C#N)C(=O)C3=CC=CC=C3F)CO</smiles> is (2S,3R,4S)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCC(CCCCCC(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 7-hydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 7-hydroxylauric acid.


The molecule <smiles>C(#N)[Se]</smiles> is a hydracid and a one-carbon compound. It is a conjugate acid of a selenocyanate. It is a tautomer of an isoselenocyanic acid.


The molecule <smiles>CC(C)C(=O)OC</smiles> is the fatty acid methyl ester of isobutyric acid. It has a role as a metabolite. It derives from an isobutyric acid.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1C2=C([C@H]3[C@@H](O1)CC(=O)O3)C(=O)C4=C(C2=O)C=C(C=C4O)C5=CC6=C(C(=C5)O)C(=O)C7=C(C6=O)[C@@](O[C@@H]8[C@H]7OC(=O)C8)(C)O</smiles> is an organic heterotetracyclic compound isolated from the culture broth of Micromonospora sp. SA-246. It exhibits potent antibacterial activity against several Gram-positive bacterial strains. It has a role as a metabolite and an antibacterial agent. It is a cyclic ether, an organic heterotetracyclic compound, a gamma-lactone, an organic hydroxy compound and a member of p-quinones.


The molecule <smiles>C[NH2+]CCOP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O</smiles> is conjugate base of CDP-N-methylethanolamine having a dianionic diphosphate group and a protonated secondary amino group. It is a conjugate base of a CDP-N-methylethanolamine.


The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O</smiles> is a nicotinic acid dinucleotide. It is a conjugate base of a deamido-NAD(+). It is a conjugate acid of a deamido-NAD(2-).


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)[C@H](CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C)C(=C3CCC(=O)[O-])C=O)CCC(=O)[O-].[Fe+2]</smiles> is the porphyrin carboxylic acid anion that is ferroheme a protonated to pH 7.3. It is a conjugate base of a ferroheme a.


The molecule <smiles>NC(=O)CC[NH3+]</smiles> <smiles>NC(=O)CC[NH3+]</smiles> is conjugate acid of beta-alaninamide arising from protonation of the beta-amino group. It is a conjugate acid of beta-alaninamide . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>C1=CC=C(C(=C1)O)[O-]</smiles> is a phenolate anion that is the conjugate base of catechol. It has a role as a plant metabolite. It is a conjugate base of a catechol. It is a conjugate acid of a catecholate(2-).


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCC)O</smiles> is a dihydroceramide in which the ceramide N-acyl group is specified as dodecanoyl (lauroyl). It derives from a dodecanoic acid.


The molecule <smiles>CCCCCC\C(C=O)=C/c1ccccc1</smiles> <smiles>CCCCCC\C(C=O)=C/c1ccccc1</smiles> is A member of the class of  cinnamaldehydes carrying a hexyl substituent at the alpha-position. Its functional parent is (E)-cinnamaldehyde . It is also related to or classified as cinnamaldehydes .


The molecule <smiles>O=C(N([C@@H]1[C@H](OC)[C@H](O)[C@H](N)[C@H]([C@@H]1O)O[C@H]2O[C@H](CC[C@H]2N)CN)C)CN</smiles> <smiles>O=C(N([C@@H]1[C@H](OC)[C@H](O)[C@H](N)[C@H]([C@@H]1O)O[C@H]2O[C@H](CC[C@H]2N)CN)C)CN</smiles> is Fortimicin D. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of procyanidin B4. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B4.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (13Z)-docosenoyl respectively. It derives from an erucic acid and an octadecanoic acid.


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCS(=O)(=O)[O-])OO</smiles> is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine; major species at pH 7.3. It is a conjugate base of a N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine.


The molecule <smiles>CC(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)O</smiles> is an acyl-CoA(4-) that is the tetraanion of lactoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a lactoyl-CoA.


The molecule <smiles>[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> <smiles>[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 2-tert-butyl-4-{3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-6,8,8-trimethyl-9-(3-sulfopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-40990. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@@H]2C3=CC(=C(C=C3CC[NH2+]2)O)O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is an organic cation that is the conjugate acid of deacetylipecoside, arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of a deacetylipecoside.


The molecule <smiles>C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\[C@H]1C=C2[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O</smiles> is a carotenoid that is 6,7'-didehydro-5,5',6,8-tetrahydro-5,8-epoxy-beta,beta-carotene substituted by acetyloxy group at position 3' and hydroxy groups at positions 3 and 5' respectively. Isolated from the fresh water red tide Peridinium bipes, it has been found to inhibit proliferation of human malignant tumor cells, such as GOTO, OST and HeLa cells. It has a role as a metabolite and an antineoplastic agent. It is a carotenoid, an acetate ester, a cyclic ether, a secondary alcohol, a tertiary alcohol and a member of allenes.


The molecule <smiles>CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC3=C(C(=C2)O)O[C@@]4(CC[C@H](C([C@H]4C3)(C)C)O)C)O)C</smiles> is a stilbenoid that is the 3-deoxy derivative of vedelianin. Isolated from Macaranga alnifolia, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic ether, an organic heterotricyclic compound, a member of resorcinols and a stilbenoid. It derives from a vedelianin.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding alpha-D-glucopyranosyl derivative. It derives from an alpha-D-Glcp-(1->2)-beta-D-Galp and an alpha-D-Glcp-(1->3)-beta-D-Galp.


The molecule <smiles>CC(C(C(=O)NC(CS(=O)(=O)O)C(=O)O)N)O</smiles> is a dipeptide resulting from the formal condensation of the carboxy group of threonine with the amino group of cysteic acid. It is a dipeptide and an amino sulfonic acid. It derives from a cysteic acid and a threonine.


The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=O)/C)/C)C</smiles> is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been oxidised to the corresponding aldehyde. It is an apo carotenoid triterpenoid and an enal. It derives from a hydride of a 4,4'-diapolycopene.


The molecule <smiles>[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> <smiles>[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> is L-guluronic acid. It is a conjugate acid of L-guluronate . It is also related to or classified as guluronic acid .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3CCCCC3)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3CCCCC3)[C@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C(=O)C(=O)O)S(=O)(=O)O</smiles> is a carboxyalkanesulfonic acid comprising pyruvic acid with a sulfo group attached at the C-3 position. It has a role as a mouse metabolite. It derives from a pyruvic acid. It is a conjugate acid of a 3-sulfonatopyruvate(2-).


The molecule <smiles>C(CCl)CCl</smiles> is a chloroalkane that is propane in which a hydrogen from each of the terminal methyl groups has been replaced by a chlorine. It has a role as an environmental contaminant and a nematicide. It is a chloroalkane and a chlorohydrocarbon.


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)[O-])C)C(=C3C)CCC(=O)[O-])C=C</smiles> is the dicarboxylate anion of protoporphyrin, obtained by deprotonation of both carboxy groups. It is a conjugate base of a protoporphyrin.


The molecule <smiles>C[C@@H]\\1[C@H]2[C@H](CC/C1=C\\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3CC2=O)(C)C)O)C</smiles> is a tricyclic diterpenoid isolated from several plant species of the genus Erythrophleum. It has a role as a plant metabolite, a cardiotonic drug, a local anaesthetic, an antihypertensive agent, a poison and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a tricyclic diterpenoid, a tertiary amino compound, an enoate ester and an organic hydroxy compound. It derives from a hydride of a podocarpane.


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(NN(C3=O)C4=C(C=C(C=C4)Cl)S(=O)(=O)O)C</smiles> is an arenesulfonic acid that is 5-chloro-2-(pyrazol-1-yl)benzene-1-sulfonic acid in which the pyrazole ring is substituted by methyl, 4-(tosyloxy)phenyldiazenyl and hydroxy groups at positions 3, 4, and 5 respctively. The monosodium salt is the biological stain 'Milling yellow 3G'. It has a role as a histological dye. It is an arenesulfonic acid, a member of azobenzenes, a heteroaryl hydroxy compound, a member of pyrazoles, a tosylate ester and a member of monochlorobenzenes. It is a conjugate acid of a Milling yellow 3G(1-).


The molecule <smiles>CCCCC/C=C\\C[C@H](C/C=C/C=C/[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutathionyl alpha-amino group of 11,12-dihydro-(12R)-hydroxyleukotriene C4; major species at pH 7.3. It is a leukotriene anion and a tricarboxylic acid dianion. It is a conjugate base of an 11,12-dihydro-(12R)-hydroxyleukotriene C4.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCCOP(=O)(O)O)CCN</smiles> is a monoalkyl phosphate in which the alkyl group is specified as 6-aminohexyl. It is a monoalkyl phosphate and a primary amino compound.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)N=N2)[C@@H](C)CO</smiles> is 1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1C(C[NH3+])O)O</smiles> is the conjugate acid of octopamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an octopamine.


The molecule <smiles>[H+].C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(NP(=O)([O-])[O-])[O-])O)O)N=C(NC2=O)N.[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the trisodium salt of guanosine 5'-[beta,gamma-imido]triphosphate. It contains a guanosine 5'-[beta,gamma-imido]triphosphate(4-).


The molecule <smiles>C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4</smiles> is a quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a propenamido group at the 6-position, and a 3-morpholinopropoxy group at the 7-position. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinazolines, an organofluorine compound, a member of morpholines and a member of monochlorobenzenes.


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is an alpha-D-glucoside that is (27R)-1,27-dihydroxyoctacosan-3-one on which the hydroxyl hydrogen at position 1 has been replaced by an alpha-D-glucosyl residue. It has a role as a marine metabolite. It is an alpha-D-glucoside, a ketone and a monosaccharide derivative.


The molecule <smiles>O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> <smiles>O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> is the open-chain aldehydo-form of L-iduronic acid. It is a conjugate acid of aldehydo-L-iduronate . It is also related to or classified as L-iduronic acid .


The molecule <smiles>C(C[C@@H]([C@H](C(=O)O)O)C(=O)O)CC(=O)O</smiles> is a tricarboxylic acid that is pimelic acid carrying an additional carboxy substituent at position 3 as well as a hydroxy substituent at position 2 (the 2R,3S-diastereomer). It is a tricarboxylic acid and a secondary alcohol. It is a conjugate acid of a (-)-threo-isodihomocitrate(3-).


The molecule <smiles>CCC(C)/C=C(\\C)/C1=CC2=C(C(O1)OCC)C(=C3C(=C2)C=C(C(=O)C3=O)OC)O</smiles> is an organic heterotricyclic compound that is 1H-benzo[g]isochromene-8,9-dione substituted by an ethoxy group at position 1, hydroxy group at position 10, a methoxy group at position 7 and a 4-methylhex-2-en-2-yl group at position 3. Isolated from the stem of the fruiting bodies of the basidiomycete strain Laccaria amethystea, it exhibits inhibitory activity against proteases. It has a role as a metabolite and a protease inhibitor. It is a member of isochromenes, an organic heterotricyclic compound, a member of phenols, a member of orthoquinones, a cyclic acetal and an enol ether.


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@]23CCC(C[C@H]2C4=CC[C@@H]5[C@]6(CC[C@@H]([C@@]([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)(C)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O)O</smiles> is a triterpenoid saponin with quillaic acid as the aglycone species. It is isolated from the roots of Gypsophila oldhamiana and exhibits inhibitory activity against pancreatic lipase. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a plant metabolite. It is a pentacyclic triterpenoid, an aldehyde, a carboxylic ester and a triterpenoid saponin. It derives from a quillaic acid. It derives from a hydride of an oleanane.


The molecule <smiles>CC(C)(C)NC(=O)[C@H]1C[NH2+]CCN1</smiles> <smiles>CC(C)(C)NC(=O)[C@H]1C[NH2+]CCN1</smiles> is the cation resulting from the protonation of the amino group at the 4 position of (R)-N-tert-butylpiperazine-2-carboxamide. It is a conjugate acid of (R)-N-tert-butylpiperazine-2-carboxamide . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>S(SC(N(CC)CC)=S)C(N(CC)CC)=S</smiles> <smiles>S(SC(N(CC)CC)=S)C(N(CC)CC)=S</smiles> is an organic disulfide that results from the formal oxidative dimerisation of N,N-diethyldithiocarbamic acid.  A multi-enzyme inhibitor that is used in alcohol aversion therapy and also exhibits anticancer properties. It has the role of ferroptosis inducer . It has the role of fungicide . It has the role of EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor . It has the role of antineoplastic agent . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of angiogenesis inhibitor . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It has the role of apoptosis inducer . It has the role of NF-kappaB inhibitor . It has the role of EC 3.1.1.1 (carboxylesterase) inhibitor . It is also related to or classified as organic disulfide  . It is also related to or classified as organosulfur acaricide .


The molecule <smiles>CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3</smiles> is an organotin compound that is the O-acetyl derivative of triphenyltin hydroxide. A fungicide used to control blights on potatoes, leaf spot diseases on sugar beet and anthracnose on beans. It has a role as an antifungal agrochemical. It is an organotin compound and an acetate ester. It derives from a fentin hydroxide.


The molecule <smiles>[H]C(=O)[C@@H](N)Cc1c[nH]cn1</smiles> <smiles>[H]C(=O)[C@@H](N)Cc1c[nH]cn1</smiles> is an amino aldehyde obtained by partial reduction of the carboxy group of L-histidine. It is also related to or classified as amino aldehyde , imidazoles .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)N=N2)[C@@H](C)CO</smiles> is 3-fluoro-N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCC[C@H]([C@H](CO)[NH3+])O</smiles> is a cationic sphingoid that is the conjugate acid of tetradecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a tetradecasphinganine.


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)C4=CC=CN=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)C4=CC=CN=C4)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) that is the tetraanion of nicotinyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C([C@H]([C@@H](C(=O)CO)O)O)OP(=O)(O)O</smiles> is the D-enantiomer of xylulose 5-phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-xylulose. It is a conjugate acid of a D-xylulose 5-phosphate(2-). It is an enantiomer of a L-xylulose 5-phosphate.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 8Z,11Z,14Z,17Z-eicosapentaenoyl (omega-3-arachidonoyl). It has a role as a metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:4. It derives from an all-cis-8,11,14,17-icosatetraenoic acid.


The molecule <smiles>CCCCCON=O</smiles> <smiles>CCCCCON=O</smiles> is A nitrite ester having n-pentyl as the alkyl group. It has the role of vasodilator agent . It is also related to or classified as nitrite esters .


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of phytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of phytosphingosine . It is also related to or classified as sphingoid base(1+)  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 32:3 in which the acyl groups at positions 1 and 2 are tetradecanoyl and (9Z,12Z,15Z)-octadecatrienoyl respectively. It is a phosphatidylcholine 32:3 and a tetradecanoate ester. It derives from an alpha-linolenic acid.


The molecule <smiles>COc1cc(ccc1OC(F)F)-c1ccc(=O)[nH]n1</smiles> <smiles>COc1cc(ccc1OC(F)F)-c1ccc(=O)[nH]n1</smiles> is A pyridazinone derivative in which pyridazin-3(2H)-one is substituted at C-6 with a 4-(difluoromethoxy)-3-methoxyphenyl group.  It is a phosphodiesterase inhibitor, selective for PDE3 and 4. It has the role of bronchodilator agent . It has the role of peripheral nervous system drug . It has the role of anti-asthmatic drug . It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor .  It is also related to or classified as organofluorine compound  . It is also related to or classified as pyridazinone .


The molecule <smiles>CCC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O</smiles> is a beta-bitter acid in which the acyl group is specified as 2-methylbutanoyl. It is a conjugate acid of an adlupulone(1-).


The molecule <smiles>CC1=C(SC(=N1)C(=O)[O-])CCOP(=O)([O-])[O-]</smiles> is the organophosphate oxoanion that is 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate protonated to pH 7.3 It is a conjugate base of a 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate.


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO</smiles> is 4-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)[C@H](C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C</smiles> is a polypeptide comprising N-decanoyltryptophan, asparagine, aspartic acid, threonine, glycine, ornithine, aspartic acid, D-alanine, aspartic acid, glycine, D-serine, threo-3-methylglutamic acid and 3-anthraniloylalanine (also known as kynurinine) coupled in sequence and lactonised by condensation of the carboxylic acid group of the 3-anthraniloylalanine with the alcohol group of the threonine residue. It has a role as an antibacterial drug, a bacterial metabolite and a member of calcium-dependent antibiotics. It is a lipopeptide, a macrolide, a heterodetic cyclic peptide, a macrocycle and a lipopeptide antibiotic.


The molecule <smiles>C1CCN(CC1)CCC(=O)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=CC=C3)CO</smiles> <smiles>C1CCN(CC1)CCC(=O)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2R,3S,4R)-4-(hydroxymethyl)-1-[1-oxo-3-(1-piperidinyl)propyl]-3-phenyl-2-azetidinecarbonitrile. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC(=CC2=C1C=CC(=O)O2)OS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of umbelliferone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a human urinary metabolite, a human xenobiotic metabolite and a mouse metabolite. It is a conjugate base of an umbelliferone sulfate.


The molecule <smiles>C[N+](C)(C)CCOP(=O)([O-])OCCCCCC(=O)O</smiles> is an ammonium betaine formed by deprotonation of the phosphoric acid group of 6-(O-phosphocholine)hydroxyhexanoic acid. It is an ammonium betaine and a member of phosphocholines. It is a conjugate base of a 6-(O-phosphocholine)oxyhexanoic acid. It is a conjugate acid of a 6-(O-phosphocholine)oxyhexanoate(1-). It is a tautomer of a 6-(O-phosphocholine)oxyhexanoate.


The molecule <smiles>C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5=O)(C)C)C)C)C)(C)CO)O</smiles> is a pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13, and is substituted by hydroxy groups at the 3beta and 24-positions, and by an oxo group at position 22. It is a pentacyclic triterpenoid and a cyclic ketone. It derives from a hydride of an oleanane.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is anion of delphinidin delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside arising from deprotonation of the malonyl carboxy and 5-hydroxy groups. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[H][C@]12C=CC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> <smiles>[H][C@]12C=CC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> is morphinone. Its functional parent is morphine . It is also related to or classified as morphinane alkaloid .


The molecule <smiles>C(CCN)C[C@@H](C(=O)O)NC(=O)CCN</smiles> is a dipeptide consisting of beta-alanine and L-lysine units joined by a peptide linkage. It is a tautomer of a beta-alanyl-L-lysine zwitterion.


The molecule <smiles>CSCCCCCCCC(C(=O)O)NO</smiles> is an N-hydroxy-alpha-amino acid having a 8-thianonyl substituent at the 2-position. It derives from a pentahomomethionine. It is a conjugate acid of a N-hydroxypentahomomethioninate.


The molecule <smiles>CC1=C(C=CC2=C1OC(=O)C(=C2[O-])NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)O)O)O</smiles> is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of desmethyldescarbamoylnovobiocin. It is a conjugate base of a desmethyldescarbamoylnovobiocin.


The molecule <smiles>C[Se]C[C@@H](N)C(O)=O</smiles> <smiles>C[Se]C[C@@H](N)C(O)=O</smiles> is A D-alpha-amino acid compound having methylselanylmethyl as the side-chain. It is a conjugate acid of Se-methyl-D-selenocysteinate . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as Se-methylselenocysteine  .


The molecule <smiles>C1=CC(=C(C=C1C[C@H](C(=O)O)N)F)O</smiles> is a member of the class of monofluorobenzenes that is D-tyrosine substituted by a fluoro group at position 3. It is a D-tyrosine derivative, a member of monofluorobenzenes and a D-alpha-amino acid.


The molecule <smiles>C1COCCC1C(=O)N2CC3(C2)[C@@H]([C@H](N3CCC(F)(F)F)CO)C4=CC=CC=C4</smiles> <smiles>C1COCCC1C(=O)N2CC3(C2)[C@@H]([C@H](N3CCC(F)(F)F)CO)C4=CC=CC=C4</smiles> is [(2S,3R)-2-(hydroxymethyl)-3-phenyl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-6-yl]-(4-oxanyl)methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


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


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)OC[C@@H]3[C@@H]([C@@H]([C@H](C(O3)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-GlcpNAc-(1->6)-D-GalpNAc and an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O</smiles> is a cytotoxic anthracycline antibiotic that is produced by Streptomyces peucetius var. carminatus (a biochemical mutant of Streptomyces peucetius var. caesius), and is active against P-388 murine leukemia. It has a role as an antineoplastic agent and a bacterial metabolite. It is an anthracycline antibiotic, an aminoglycoside antibiotic, a member of p-quinones, a member of tetracenequinones and a tertiary alcohol. It is a conjugate base of a 13-deoxycarminomycin(1+). It derives from a hydride of a tetracene.


The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=C2[O-])C(=O)O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 1,4-dihydroxy-2-naphthoic acid. It has a role as an Escherichia coli metabolite. It derives from a 2-naphthoate. It is a conjugate base of a 1,4-dihydroxy-2-naphthoic acid.


The molecule <smiles>C1=CC(=CC=C1C[C@@H]([C@H](C2=CC=C(C=C2)C#N)N3C=NC=N3)O)F</smiles> is a triazole that is benzonitrile substituted by a (1S,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4. It is an organofluorine compound, a member of triazoles and a secondary alcohol. It derives from a benzonitrile.


The molecule <smiles>C(CN)C#N</smiles> is an aminopropionitrile carrying an amino group at the beta-position. It has a role as a plant metabolite, an antineoplastic agent, an antirheumatic drug and a collagen cross-linking inhibitor. It is a conjugate base of a beta-ammoniopropionitrile.


The molecule <smiles>COC(=O)[C@@H](N)CCC(O)=O</smiles> <smiles>COC(=O)[C@@H](N)CCC(O)=O</smiles> is A L-glutamyl ester that is the  alpha-methyl ester derivative of L-glutamic acid.  It is also related to or classified as methyl ester  . It is also related to or classified as L-glutamyl ester , dicarboxylic acid monoester .


The molecule <smiles>C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]</smiles> is the hydrazone resulting from the formal condensation of 5-(4-nitrophenyl)furfural with 1-aminohydantoin. A ryanodine receptor antagonist used for the relief of chronic severe spasticity and malignant hyperthermia. It has a role as a muscle relaxant, a ryanodine receptor antagonist and a neuroprotective agent. It is an imidazolidine-2,4-dione and a hydrazone. It is a conjugate acid of a dantrolene(1-).


The molecule <smiles>CCCC1=CC(=CC(=C1)O)O</smiles> is a 5-alkylresorcinol in which the alkyl group is specified as propyl. It has a role as a semiochemical, a fungal metabolite, a lichen metabolite and an animal metabolite.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO</smiles> is (8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-][Se](=O)[O-].[Na+].[Na+]</smiles> is an inorganic sodium salt composed of sodium and selenite ions in a 2:1 ratio. It has a role as a nutraceutical. It is a selenite salt and an inorganic sodium salt.


The molecule <smiles>C([C@@H](C=O)O)S(=O)(=O)[O-]</smiles> is a 3-sulfolactaldehyde(1-) in which the stereocentre at position 3 has R-configuration. It is a conjugate base of a D-3-sulfolactaldehyde. It is an enantiomer of a L-3-sulfolactaldehyde(1-).


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC=C4)=O)O)[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC=C4)=O)O)[C@@H](O)[C@H]3O</smiles> is A purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of benzoic acid. Its functional parent is adenosine 5'-monophosphate . It is a conjugate acid of benzoyl-AMP(1-) . It is also related to or classified as benzoate ester , purine ribonucleoside 5'-monophosphate .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tetracyclic triterpenoid that is lanosta-8,24-diene substituted by a beta-hydroxy group at the 3beta position. It is the compound from which all steroids are derived. It has a role as a bacterial metabolite, a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 3beta-sterol, a tetracyclic triterpenoid and a 14alpha-methyl steroid. It derives from a hydride of a lanostane.


The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC(=C2)C3=C(C=C(C=C3)O)O)OC)C</smiles> is a member of the class of 1-benzofurans which consists of 1-benzofuran substituted by a hydroxy group at position 6, a methoxy group at position 4, a prenyl group at position 5 and a 2,4-dihydroxyphenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite, an antibacterial agent, an EC 1.4.3.4 (monoamine oxidase) inhibitor and an apoptosis inducer. It is a member of 1-benzofurans, a member of resorcinols and an aromatic ether. It derives from a hydride of a 1-benzofuran.


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)O[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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)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[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)NC(=O)C)O</smiles> is a high-mannose oligosaccharide that is beta-D-mannopyranose in which the hydrogens of hydroxy groups are replaced by a 3-O-alpha-D-mannopyranosyl-alpha-D-mannopyranosyl group at position 6, a alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl group at position 3, and a chitobiose group at position 1. It is an amino octasaccharide and a high-mannose oligosaccharide. It derives from an alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc.


The molecule <smiles>[I-]</smiles> <smiles>[I-]</smiles> is iodide. It has the role of human metabolite . It is also related to or classified as halide anion  . It is also related to or classified as monoatomic iodine .


The molecule <smiles>CC[C@]1(CC[C@@H](O1)[C@@]2(CC[C@@]3(O2)C[C@@H]([C@H]([C@H](O3)[C@@H](C)[C@H]([C@H](C)C(=O)O)OC)C)O)C)[C@H]4[C@H](C[C@@H](O4)[C@@H]5[C@H](C[C@H]([C@@](O5)(CO)O)C)C)C</smiles> is a spiroketal, monensin A is the major component of monensin, a mixture of antibiotic substances produced by Streptomyces cinnamonensis. An antiprotozoal, it is used as the sodium salt as a feed additive for the prevention of coccidiosis in poultry and as a growth promoter in cattle. It has a role as a coccidiostat, an antifungal agent and an ionophore. It is a monocarboxylic acid, a cyclic hemiketal, a spiroketal and a polyether antibiotic.


The molecule <smiles>CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=C(C=C5)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by the removal of two protons from N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium (the free acid form of the biological stain 'acid green 5'). It is a conjugate base of an acid green 5(1+).


The molecule <smiles>C[C@@H]1C(=O)OC[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)[O-])(C)C</smiles> is a monocarboxylic acid anion that is the conjugate base of pentalenolactone D, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenolactone D.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)N=N2)[C@@H](C)CO</smiles> is (8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC3=CC=CC=C3)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC3=CC=CC=C3)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (phenylmethyl) ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)OC)OC)OC</smiles> is a member of the class of 4'-methoxyisoflavones that is 4'-methoxyisoflavone that is also substituted by methoxy groups at positions 5, 6, 7. It is a member of 4'-methoxyisoflavones and a member of 7-methoxyisoflavones. It derives from an isoflavone.


The molecule <smiles>CCCCOCCO</smiles> is a primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a butoxy group. A high-boiling (171℃) colourless liquid, it is used as a solvent for paints and inks, as well as in some dry cleaning solutions. It has a role as a protic solvent. It is a primary alcohol and an ether.


The molecule <smiles>COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F.C([C@@H](C(=O)O)O)C(=O)O</smiles> is a malate salt that is the mono-(S)-malate salt of cabozantinib. A multi-tyrosine kinase inhibitor, used for the treatment of progressive, metastatic, medullary thyroid cancer. It has a role as a tyrosine kinase inhibitor, an antineoplastic agent and a prodrug. It contains a cabozantinib.


The molecule <smiles>C1OC2=C(O1)C3=C(C=C2O)O/C(=C\\C4=CC=CC=C4)/C3=O</smiles> is a hydroxyaurone that is aurone substituted by a hydroxy group at position 6 and a methylenedioxy group across positions 4 and 5 respectively. It has a role as a plant metabolite. It derives from an aurone.


The molecule <smiles>C1=2N3C(C=C4[N+]5=C(C=C6N7C8=CC9=[N+](C(=C1)C(=C9CCC([O-])=O)C)[Fe-2]573OC(CCC=%10C=%11C=C%12C(=C(C%13=CC%14=[N+]%15C(=CC=%16N%17C(=C(C%16C=C)C)C=C([N+]%11[Fe-2]%15%17(N%13%12)OC(CCC8=C6C)=O)C%10C)C(=C%14C=C)C)C)CCC([O-])=O)=O)C(=C4C)C=C)=C(C2C)C=C</smiles> <smiles>C1=2N3C(C=C4[N+]5=C(C=C6N7C8=CC9=[N+](C(=C1)C(=C9CCC([O-])=O)C)[Fe-2]573OC(CCC=%10C=%11C=C%12C(=C(C%13=CC%14=[N+]%15C(=CC=%16N%17C(=C(C%16C=C)C)C=C([N+]%11[Fe-2]%15%17(N%13%12)OC(CCC8=C6C)=O)C%10C)C(=C%14C=C)C)C)CCC([O-])=O)=O)C(=C4C)C=C)=C(C2C)C=C</smiles> is A dimer of hematin in which an iron-oxygen bond links the central iron of one hematin to the oxygen of one of the carboxylates of the adjacent hematin. It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C=O</smiles> is a beta-D-glucoside resulting from the formal condensation of the phenolic hydroxy group of (E)-sinapaldehyde with beta-D-glucose. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a dimethoxybenzene and a member of cinnamaldehydes. It derives from an (E)-sinapaldehyde.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C=O</smiles> is a heteroarenecarbaldehyde that is indole in which the hydrogen at position 3 has been replaced by a formyl group. It has a role as a plant metabolite, a human xenobiotic metabolite, a bacterial metabolite and a marine metabolite. It is a heteroarenecarbaldehyde, an indole alkaloid and a member of indoles.


The molecule <smiles>N([C@H](C([O-])=O)CC1=CC=CC=C1)C(CCCCCCCCCCCCCCCCC)=O</smiles> <smiles>N([C@H](C([O-])=O)CC1=CC=CC=C1)C(CCCCCCCCCCCCCCCCC)=O</smiles> is N-stearoyl-L-phenylalanine(1-). Its functional parent is octadecanoate . It is also related to or classified as N-(fatty acyl)-L-phenylalanine(1-)  .


The molecule <smiles>C1COC(=O)[C@H]1NC(=O)CC(=O)CCCCCC(=O)O</smiles> is an N-acyl-L-homoserine lactone having 8-carboxy-3-oxooctanoyl as the acyl substituent. It is a N-acyl-L-homoserine lactone and a dicarboxylic acid monoamide.


The molecule <smiles>C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C</smiles> is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of deoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, an O-acyl carbohydrate and a steroid glucosiduronic acid. It derives from a deoxycholic acid. It is a conjugate acid of a deoxycholic acid 24-O-(beta-D-glucuronide)(1-).


The molecule <smiles>CC(C)(C)NC(=O)[C@H]1CNCCN1</smiles> <smiles>CC(C)(C)NC(=O)[C@H]1CNCCN1</smiles> is an N-tert-butyl substituted piperazine-2-carboxamide having (R)-configuration. It is also related to or classified as piperazinecarboxamide .


The molecule <smiles>CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=NC=CN=C4)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6</smiles> <smiles>CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=NC=CN=C4)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6</smiles> is N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.


The molecule <smiles>OC[C@@]1(O)CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O</smiles> <smiles>OC[C@@]1(O)CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O</smiles> is A disaccharide compound comprising a D-apiofuranosyl residue joined to D-glucopyranose via a beta-1,6-linkage. It is also related to or classified as glycosylglucose .


The molecule <smiles>O.C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O</smiles> <smiles>O.C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O</smiles> is the hydrate of 3-(3,4-dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa. It has the role of antiparkinson drug . It has the role of dopaminergic agent . It has the role of EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor . It has the role of antidyskinesia agent . It is also related to or classified as hydrazines  .  It is also related to or classified as catechols  . It is also related to or classified as monocarboxylic acid , hydrate .


The molecule <smiles>C1=CC(=CC=C1)CC2(C3=C(C(N4C2(CCC4=O)O)C(NCCC(=O)O)=O)C=C(C=C3O)O)N</smiles> <smiles>C1=CC(=CC=C1)CC2(C3=C(C(N4C2(CCC4=O)O)C(NCCC(=O)O)=O)C=C(C=C3O)O)N</smiles> is A perquinoline that is 8-amino 20-N-propanoic acid. Its functional parent is propionic acid .  It is also related to or classified as primary amine  . It is also related to or classified as carboxylic acid  . It is also related to or classified as triol .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is an octatriacontapentaenoate that is the conjugate base of (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid.


The molecule <smiles>CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CC[NH2+]CC3)C</smiles> is an organic cation that is the conjugate acid of vortioxetine, obtained by protonation of the secondary amino function. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a vortioxetine.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)O</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 1H-indol-3-yl group. It has a role as a plant hormone, a human metabolite, a plant metabolite, a mouse metabolite and an auxin. It is a monocarboxylic acid and a member of indole-3-acetic acids. It is a conjugate acid of an indole-3-acetate.


The molecule <smiles>CC1([C@@H](N[C@H](S1)C(C(=O)NCCCC[C@H](C(=O)O)N)NC(=O)CC2=CC=CC=C2)C(=O)O)C.C(CCN)C[C@H](C(=O)O)N</smiles> is poly-L-lysine (n > 40) in which 50-70% of the epsilon-amino groups are substituted with benzylpenicilloyl groups. It is used as a skin-testing reagent to detect immunoglobulin E antibodies in people with a history of penicillin allergy. It has a role as a diagnostic agent. It is a thiazolidinemonocarboxylic acid, a random copolymer, an amino acid amide and a polypeptide. It derives from a benzylpenicillin.


The molecule <smiles>CNCC(C1=CC=C(C=C1)O)C2(CCCCC2)O</smiles> is a secondary amino compound that is N-methylethanamine substituted by a 1-hydroxycyclohexyl and a 4-hydroxyphenyl group at position 1. It is a metabolite of the drug venlafaxine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of cyclohexanols, a member of phenols and a secondary amino compound.