The molecule <smiles>OC(=O)C1=CC=C(O)N=C1</smiles> <smiles>OC(=O)C1=CC=C(O)N=C1</smiles> is A monohydroxypyridine that is the 6-hydroxy derivative of nicotinic acid. It has the role of Arabidopsis thaliana metabolite . It has the role of mouse metabolite . It has the role of human urinary metabolite . Its functional parent is nicotinic acid . It is a conjugate acid of 6-hydroxynicotinate(1-) . It is also related to or classified as monohydroxypyridine .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> is N-[(5S,6R,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@H](O)[C@H]1O)C</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@H](O)[C@H]1O)C</smiles> is A deoxytalose that is alpha-D-talopyranose in which the hydroxy goroup at position 6 has been replaced by a hydrogen. It is also related to or classified as deoxytalose .


The molecule <smiles>C[C@@H]1C[C@H](N)[C@@H](O)[C@H](O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>C[C@@H]1C[C@H](N)[C@@H](O)[C@H](O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having 3-amino-3,4,6-trideoxy-alpha-D-glucose as the sugar component. It is a conjugate acid of dTDP-3-azaniumyl-3,4,6-trideoxy-alpha-D-glucose(1-) . It is also related to or classified as dTDP-3-amino-3,4,6-trideoxy-D-glucose  .


The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)/C)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4', a geranyl group at position 3' and a prenyl group at position 6. Isolated from Schizolaena hystrix, it exhibits cytotoxicity against ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCOCC(C[N+](C)(C)CCNC(=O)C(CCCNCCCN)NCCCN)OCCCCCCCC/C=C\\CCCCCCCC.C(=O)(C(F)(F)F)[O-]</smiles> is a quaternary ammonium salt in which the quaternary nitrogen is substituted by a 2,3-dioleyloxypropyl group, a [2-(sperminecarboxamido)ethyl group, and two methyl groups, and in which the positive charged is balanced by a trifluoroacetate anion. It is a quaternary ammonium salt and a substituted spermine. It contains a trifluoroacetate.


The molecule <smiles>CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3O)OC)C(=O)C=C(C)C)C)C=O)O</smiles> is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 8, methyl groups at positions 1 and 6, a 3-methylbut-2-enoyl group at position 7, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense, it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, an aromatic ether, a member of depsidones, an enone, an organic heterotricyclic compound, a polyphenol and an aromatic ketone.


The molecule <smiles>C12=C(C=CC(=C1OC)[O-])C(C=C(O2)C=3C=CC=CC3)=O</smiles> <smiles>C12=C(C=CC(=C1OC)[O-])C(C=C(O2)C=3C=CC=CC3)=O</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=C(C2OC)C)C3=CC=CC=C3</smiles> <smiles>O1C(CC(=O)C=2C1=CC(OC)=C(C2OC)C)C3=CC=CC=C3</smiles> is 5,7-Dimethoxy-6-methylflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-39402. 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(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@H](C[C@H]7[C@@]6(CCC(=O)C7)C)O)C</smiles> is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 7beta-hydroxy-3-oxochol-24-oyl-CoA; major species at pH 7.3. It is a 3-oxo bile acid CoA thioester(4-) and a steroidal acyl-CoA(4-). It is an enantiomer of a 3-oxochenodeoxycholoyl-CoA(4-).


The molecule <smiles>C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=C7C=CC=C8O</smiles> is an alkaloid that is manzamine A with a hydroxy substituent at position 8. Isolated from Pachypellina and Acanthostrongylophora, it exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has a role as a metabolite, an anti-HSV-2 agent and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of beta-carbolines, an alkaloid and a member of isoquinolines. It derives from a manzamine A.


The molecule <smiles>CCCC1=C(C=CC(=C1O)C(=O)C)OCCCCC2=NNN=N2</smiles> is a member of the class of acetophenones that is 1-phenylethanone substituted at position 2 by a hydroxy group, a propyl group at position 3 and a 4-(1H-tetrazol-5-yl)butoxy group at position 4. A leukotriene antagonist, it exhibits anti-asthmatic activity. It has a role as a leukotriene antagonist and an anti-asthmatic drug. It is a member of tetrazoles, a member of acetophenones, a member of phenols and an aromatic ether.


The molecule <smiles>C(CP(=O)(O)O)N</smiles> is a phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 2-aminoethyl group. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid. It is a tautomer of a (2-aminoethyl)phosphonic acid zwitterion.


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O)O)O</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,22-dioxochol-4-en-24-oic acid. It is a conjugate acid of a 3,22-dioxochol-4-en-24-oyl-CoA(4-).


The molecule <smiles>OC=1C2=CC(=CC1)[C@@]3(C(=O)N[C@](C(N[C@H](C=4C=C(C=C(C42)O)O)C(O)=O)=O)([H])[C@@](O[C@H]5[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)O5)([H])C=6C=C(Cl)C(=CC6)OC7=CC8=CC(=C7O)OC9=CC=C(C=C9Cl)C[C@]%10(NC(C(C%11=CC=C(O)C(OC%12=CC(O)=CC([C@@](NC%10=O)([H])C(=O)N[C@@]8([H])C(O)N3)=C%12)=C%11)N%13N=NC(CN%14C(=O)C(SCCCC)=C(SCCCC)C%14=O)=C%13)=O)[H])[H]</smiles> <smiles>OC=1C2=CC(=CC1)[C@@]3(C(=O)N[C@](C(N[C@H](C=4C=C(C=C(C42)O)O)C(O)=O)=O)([H])[C@@](O[C@H]5[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)O5)([H])C=6C=C(Cl)C(=CC6)OC7=CC8=CC(=C7O)OC9=CC=C(C=C9Cl)C[C@]%10(NC(C(C%11=CC=C(O)C(OC%12=CC(O)=CC([C@@](NC%10=O)([H])C(=O)N[C@@]8([H])C(O)N3)=C%12)=C%11)N%13N=NC(CN%14C(=O)C(SCCCC)=C(SCCCC)C%14=O)=C%13)=O)[H])[H]</smiles> is (1R,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[4-[[3,4-bis(butylsulfanyl)-2,5-dioxopyrrol-1-yl]methyl]triazol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent . It is also related to or classified as oligopeptide  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4S,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)OC)O</smiles> is a member of the class of dihydrochalcones that is the 2'-O-methyl derivative of odoratol. It has a role as a plant metabolite. It is a member of dihydrochalcones, a dimethoxybenzene, a secondary alcohol and a secondary alpha-hydroxy ketone. It derives from an odoratol.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O)O)O)O</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been glycosylated by an alpha-L-fucopyranosyl group. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O</smiles> is an aminotrisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and L-furopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a N-acetyllactosamine.


The molecule <smiles>C([C@@H]([NH3+])COCCNC(C)=O)(=O)[O-]</smiles> <smiles>C([C@@H]([NH3+])COCCNC(C)=O)(=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as zwitterion  . It is also related to or classified as L-serine derivative .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)F</smiles> is N-[(4S,7R,8S)-5-[(4-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1OC2=C3C(C(=O)OC4=C3C1=C(O)C=5C4=C(OC6O[C@@H]([C@H](O)[C@@]([C@H]6O)(O)C)C)C=CC5)=C(C)C=C2</smiles> <smiles>O=C1OC2=C3C(C(=O)OC4=C3C1=C(O)C=5C4=C(OC6O[C@@H]([C@H](O)[C@@]([C@H]6O)(O)C)C)C=CC5)=C(C)C=C2</smiles> is Elsamicin B. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)CC3=CN=CC=C3)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)CC3=CN=CC=C3)C)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(COC1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCC</smiles> is a glycosylglycerol derivative that is 1,2-ditetradecanoylglycerol in which the hydroxy hydrogen at position 3 has been replaced by a 6-sulfoquinovopyranosyl residue. It has a role as a mouse metabolite and a rat metabolite. It derives from a tetradecanoic acid and a 6-sulfo-D-quinovose.


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is fully deprotonated form of 5-diphospho-1D-myo-inositol pentakisphosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-diphospho-1D-myo-inositol pentakisphosphate.


The molecule <smiles>CC1=C(C(=C(C=C1O)OC)O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a polyprenylhydroquinone in which the polyprenyl substituent is hexaprenyl at C-3; methoxy and methyl groups are also present at C-5 and C-2 respectively. It is a 2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone, a polyprenylhydroquinone and a member of hydroquinones.


The molecule <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co+])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O</smiles> <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co+])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O</smiles> is cob(II)yrinic acid a,c diamide. It is a conjugate acid of cob(II)yrinic acid a,c diamide(4-) . It is also related to or classified as cobyrinic acid a,c diamide .


The molecule <smiles>CN1Cc2c(CC(=O)c3cc4OCOc4cc3CC1O)ccc1OCOc21</smiles> <smiles>CN1Cc2c(CC(=O)c3cc4OCOc4cc3CC1O)ccc1OCOc21</smiles> is A dibenzazecine alkaloid that is protopine bearing a hydroxy substituent at the 6-position. Its functional parent is protopine .   It is also related to or classified as hemiaminal  . It is also related to or classified as dibenzazecine alkaloid , tertiary amino compound .


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


The molecule <smiles>O1[C@@H](OC2=C(OC)C(O)=C3C(OC=C(C3=O)C4=CC=C(OC)C=C4)=C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> <smiles>O1[C@@H](OC2=C(OC)C(O)=C3C(OC=C(C3=O)C4=CC=C(OC)C=C4)=C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> is Irisolidone 7-O-glucuronide. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CC(O)C(=O)C1CNc2nc(N)[nH]c(=O)c2N1</smiles> <smiles>CC(O)C(=O)C1CNc2nc(N)[nH]c(=O)c2N1</smiles> is 6-lactoyl-5,6,7,8-tetrahydropterin. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as tetrahydropterin .


The molecule <smiles>C[C@@H]1C[C@H](N)[C@@H](O)C(O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>C[C@@H]1C[C@H](N)[C@@H](O)C(O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having 3-amino-3,4,6-trideoxy-D-glucose as the sugar component. Its functional parent is dTDP-D-glucose . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>C/C(=C\\CC/C(=C/C(=O)O)/C)/CC/C=C(\\C)/CC/C=C(\\C)/CO</smiles> is a diterpenoid obtained by hydroxylation of one of the terminal methyl groups of (2E,6E,10E)-geranylgeranic acid. It is a diterpenoid, an alpha,beta-unsaturated monocarboxylic acid, a methyl-branched fatty acid, a trienoic fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a (2E,6E,10E)-geranylgeranic acid. It is a conjugate acid of a (2E,6E,10E,14E)-omega-hydroxygeranylgeranate.


The molecule <smiles>C1=CC(=C(C=C1C(=O)O)C(=O)O)C2=C3C=C(C(=O)C=C3OC4=C2C=C(C(=C4)O)CCC(=O)O)CCC(=O)O</smiles> is a 2',7'-bis-(2-carboxyethyl)carboxyfluorescein compound having a carboxy substituent in the 5-position. It has a role as a fluorochrome. It derives from a fluorescein.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N</smiles> is a derivative of streptidine having a phosphate group at the 6-position. It derives from a streptidine. It is a tautomer of a streptidine 6-phosphate zwitterion.


The molecule <smiles>C[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O1)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>C[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O1)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C[C@@H]1CC(=O)[C@@H](O)[C@H](O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>C[C@@H]1CC(=O)[C@@H](O)[C@H](O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having 3-dehydro-4,6-dideoxy-alpha-D-glucose as the sugar component. It is a conjugate acid of dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose(2-) . It is also related to or classified as dTDP-sugar  . It is also related to or classified as secondary alpha-hydroxy ketone  .


The molecule <smiles>CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O</smiles> is a substituted aniline that is 2,6-dichloroaniline in which the hydrogen at position 4 has been replaced by a 2-(tert-butylamino)-1-hydroxyethyl group. It has a role as a bronchodilator agent, a beta-adrenergic agonist and a sympathomimetic agent. It is a member of ethanolamines, a primary arylamine, a secondary amino compound, an amino alcohol, a substituted aniline and a dichlorobenzene. It is a conjugate base of a clenbuterol(1+).


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (15Z)-tetracosenoyl respectively. It derives from an octadecanoic acid and a (15Z)-tetracosenoic acid.


The molecule <smiles>CCC[N+](CC)(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.[Br-]</smiles> is a carboxylic ester having diphenylacetic acid as the carboxylic acid component and a 2-(trialkylammonium)ethanol as the alcohol component. It is a quaternary ammonium salt and a carboxylic ester. It contains a penotonium cation.


The molecule <smiles>CCCCC/C=C\\C[C@H](C(/C=C/C(C/C=C\\CCCC(=O)[O-])O)O)O</smiles> is conjugate base of (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid.


The molecule <smiles>CC(CCC(=O)O)C1CCC2C1([C@H](CC3C2[C@@H](C[C@H]4C3(CC[C@H](C4)O)C)O)O)C</smiles> is a sodium salt of the conjugate of any bile acid with either glycine or taurine. It is a cholanoid and an organic sodium salt.


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)CC4CC4</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)CC4CC4</smiles> is N-[(3R,9R,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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)P(O)(O)=O</smiles> <smiles>OC(=O)P(O)(O)=O</smiles> is phosphoric acid in which one of the hydroxy groups is replaced by a carboxylic acid group. It is used as the trisodium salt as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has the role of geroprotector . It has the role of antiviral drug . It has the role of HIV-1 reverse transcriptase inhibitor . It has the role of sodium-dependent Pi-transporter inhibitor . Its functional parent is formic acid . Its functional parent is phosphonic acid . It is a conjugate acid of phosphonatoformate . It is a conjugate acid of phosphonoformate(2-) .  It is also related to or classified as carboxylic acid  . It is also related to or classified as phosphonic acids , one-carbon compound .


The molecule <smiles>C1=CC(=CC=C1C(=O)ON=C(C2=CC=NC=C2)N)Br</smiles> <smiles>C1=CC(=CC=C1C(=O)ON=C(C2=CC=NC=C2)N)Br</smiles> is 4-bromobenzoic acid [[amino(pyridin-4-yl)methylidene]amino] ester. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolate that is the conjugate base of propylglucosinolic acid. It is a conjugate base of a propylglucosinolic acid.


The molecule <smiles>CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O</smiles> is guanosine with the hydrogen on the hydroxyl at position C-2' substituted with a methyl group. It has a role as a metabolite.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H]([C@@H]([C@@H](O[C@H]1O)C(=O)O)O)O</smiles> is a carbohydrate acid derivative that is alpha-L-talosaminuronic acid in which the hydroxy group at position 2 is substituted by an acetamido group. It is a carbohydrate acid derivative, an amino monosaccharide and a hexuronic acid derivative.


The molecule <smiles>[O-]C(=O)C1=NCCSC1</smiles> <smiles>[O-]C(=O)C1=NCCSC1</smiles> is conjugate base of 3,4-dehydrothiomorpholine-3-carboxylic acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](OC1O)[C@H](O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@@H](OC1O)[C@H](O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylgalactose consisting of an alpha-D-glucopyranose residue and a D-galactofuranose residue joined in sequence by a (1->2) glycosidic bond. Its functional parent is D-galactofuranose . Its functional parent is alpha-D-glucose . It is also related to or classified as glycosylgalactose .


The molecule <smiles>O1C(C2(OC(=O)C)C(C(OC2)C3=CC(OC)=C(O)C=C3)C1)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C=C4</smiles> <smiles>O1C(C2(OC(=O)C)C(C(OC2)C3=CC(OC)=C(O)C=C3)C1)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C=C4</smiles> is 8-Acetoxypinoresinol 4-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3</smiles> is 2-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOC(=O)C1=CC=C(C=C1)C(C)(C)C</smiles> is a benzoate ester obtained by the formal condensation of 4-tert-butylbenzoic acid with ethanol. It has a role as a metabolite.


The molecule <smiles>CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O)O)O)O</smiles> is the methyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->6)-alpha-D-mannose. It is a methyl glycoside and a disaccharide derivative. It derives from an alpha-D-mannose.


The molecule <smiles>O1C(OC(COC2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1C(OC(COC2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A glycosylglycerol that is glycerol in which the hydroxy groups at positions 1 and 2 have been converted into the corresponding D-galactopyranoside and D-glucopyranoside derivatives, respectively. It is also related to or classified as glycosylglycerol .


The molecule <smiles>O1[C@@H](O[C@@H]([C@@]2(OC(O)[C@H](O)[C@H]2O)[H])CO)[C@H](O)[C@@H](O)[C@@]1([C@H](O)CO)[H]</smiles> <smiles>O1[C@@H](O[C@@H]([C@@]2(OC(O)[C@H](O)[C@H]2O)[H])CO)[C@H](O)[C@@H](O)[C@@]1([C@H](O)CO)[H]</smiles> is A glycosylgalactose consisting of a beta-D-galactofuranose residue and a D-galactofuranose residue joined in sequence by a (1->5) glycosidic bond. Its functional parent is D-galactofuranose . Its functional parent is beta-D-galactofuranose . It is also related to or classified as glycosylgalactose .


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(CCCCCCCC(=O)O)O</smiles> is a hydroxyoctadecatrienoic acid that consists of 10E,12Z,15Z-octadecatrienoic acid bearing an additional 9-hydroxy substituent. It has a role as a metabolite. It is a hydroxy fatty acid and a HOTrE. It is a conjugate acid of a 9-HOTrE(1-).


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)[C@H](O)CO</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)[C@H](O)CO</smiles> is A glycosylalditol consisting of a beta-D-galactofuranosyl residue and a D-mannitol residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is D-mannitol . Its functional parent is beta-D-galactofuranose . It is also related to or classified as glycosyl alditol .


The molecule <smiles>COC1=C(C=CC(=C1)SC)C(=O)NC2=CC=NC=C2</smiles> <smiles>COC1=C(C=CC(=C1)SC)C(=O)NC2=CC=NC=C2</smiles> is 2-methoxy-4-(methylthio)-N-pyridin-4-ylbenzamide. It is also related to or classified as thiol  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C/C=C/1\\[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3</smiles> is a sesquiterpene alkaloid isolated from a club moss Huperzia serrata that has been shown to exhibit neuroprotective activity. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a neuroprotective agent and a plant metabolite. It is a sesquiterpene alkaloid, a pyridone, a primary amino compound and an organic heterotricyclic compound.


The molecule <smiles>CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O</smiles> is tetracycline which lacks the methyl substituent at position 7 and in which the hydrogen para- to the phenolic hydroxy group is substituted by chlorine. Like tetracycline, it is an antibiotic, but being excreted more slowly, effective blood levels are maintained for longer. It is used (mainly as the hydrochloride) for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective. It has a role as an antibacterial drug.


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)OP(=O)(O1)O)O)O)O</smiles> is a cyclic purine dinucleotide that consists of AMP and GMP units cyclised via 2',5'-linkages. It is an adenyl ribonucleotide, a cyclic purine dinucleotide and a guanyl ribonucleotide.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN3CCOCC3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN3CCOCC3</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C2=C(C=CC(O2)C3CC3)C(=C1)CC4=CN=C(N=C4N)N)OC</smiles> is an aminopyrimidine that is 5-methylpyrimidine-2,4-diamine in which one of the hydrogens of the methyl group has been replaced by a 2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl group. It is an aminopyrimidine, a member of chromenes and a member of cyclopropanes.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=NC=C3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=NC=C3</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(=O)O)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@@H]4CO[C@H]([C@@H]([C@H]4O)O)O)O)O)O)O</smiles> is a tetrasaccharide derivative that consists of an 4-O-methyl-alpha-D-glucuronosyl residue attached at the 2-position of the non-reducing end of xylotriose. It is a tetrasaccharide derivative and a carbohydrate acid derivative.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC</smiles> is a triacyl lipopeptide that is the pentapeptide Cys-Ser-Lys-Lys-Lys-Lys in which the side-chain thiol hydrogen on the Cys residue has been replaced by a 2,3-bis(palmitoyloxy)propyl group. It is a diacyl lipopeptide and an organic sulfide.


The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O</smiles> is a cardenolide glycoside that is digitoxin beta-hydroxylated at C-12. A cardiac glycoside extracted from the foxglove plant, Digitalis lanata, it is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation, but the margin between toxic and therapeutic doses is small. It has a role as an epitope, an anti-arrhythmia drug, a cardiotonic drug and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a cardenolide glycoside and a steroid saponin. It is a conjugate acid of a digoxin(1-).


The molecule <smiles>[H][C@@]1(C)Cc2cc(O)cc(O)c2C(=O)O1</smiles> <smiles>[H][C@@]1(C)Cc2cc(O)cc(O)c2C(=O)O1</smiles> is an isochromane that is mellein bearing an additional hydroxy substituent at the 6-position. Its functional parent is mellein . It is also related to or classified as isochromanes .


The molecule <smiles>OC(=O)C1=CC=CC(=O)C1=N</smiles> <smiles>OC(=O)C1=CC=CC(=O)C1=N</smiles> is A cyclohexadienecarboxylic acid having the C=C double bonds at the 1- and 3-positions, the carboxy group at the 1-position, an oxo group at the 5-position and an imino group at the 6-position. It is a conjugate acid of 6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate . It is also related to or classified as cyclohexadienecarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)OC2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)OC(=O)C)OC)OC)O)O)OC)OC)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC)OC)O)O</smiles> is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCC3</smiles> is N-[(5S,6R,9R)-8-[cyclopentyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC2=C(C=C1)N=CC=C2</smiles> is an aromatic ether that is quinoline substituted at position 6 by a methoxy group. It is a member of quinolines and an aromatic ether.


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C</smiles> is a 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as (9Z)-hexadecenyl. It has a role as a mouse metabolite.


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1CC(=C)C[C@@]2(C[C@@]([C@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)OC)O</smiles> is a guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an enoate ester, a guaiane sesquiterpenoid, a tertiary alcohol and an organic heterotricyclic compound. It derives from a tiglic acid.


The molecule <smiles>O1[C@](C(O[C@@H]2OC[C@H](O)[C@H](O)C2O)[C@@H](O)[C@H](O)C1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC=C(O[C@@H]6OC([C@@H](O)C(O)C6O)CO)C=C5)C=C3O)[H]</smiles> <smiles>O1[C@](C(O[C@@H]2OC[C@H](O)[C@H](O)C2O)[C@@H](O)[C@H](O)C1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC=C(O[C@@H]6OC([C@@H](O)C(O)C6O)CO)C=C5)C=C3O)[H]</smiles> is Isovitexin 4'-O-glucoside 2''-O-arabinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COC1=CC=C(C=C1)CCN2N=NC=3CN(CCC32)C4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>COC1=CC=C(C=C1)CCN2N=NC=3CN(CCC32)C4=CC=C(C=C4)C(F)(F)F</smiles> is 1-[2-(4-Methoxyphenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine. It has the role of anticoronaviral agent . It is also related to or classified as (trifluoromethyl)benzenes .


The molecule <smiles>C[C@H]1C=C[C@]2(CCCC[C@@]2([C@H]1C(=O)[C@H]3[C@H]4[C@@]5([C@@H](CCN5C3=O)C(=O)O4)O)C)C</smiles> is an organic heterotricyclic compound that incorporates a lactam and a gamma-lactone as part of the cyclic system which in turn is attached to a (2,4a,8a-trimethyl-octahydronaphthalen-1-yl)carbonyl group at position 7. It is isolated from Acremonium sp. KY4917 and exhibits antibacterial activity. It has a role as a metabolite, an antimicrobial agent, an antibacterial agent and an antineoplastic agent. It is a gamma-lactone, a lactam, a tertiary alcohol, a ketone, an organic heterotricyclic compound and a member of octahydronaphthalenes.


The molecule <smiles>CCCCCCCCCCCCCCCC1=CC(=C(C=C1)C(=O)O)OC(=O)C</smiles> is a member of benzoic acids, a carboxylic ester and a member of salicylates. It derives from an acetylsalicylic acid.


The molecule <smiles>CC(C)CCCCCCCCCC(=O)O</smiles> is a branched-chain saturated fatty acid comprising dodecanoic (lauric) acid substituted at position 11 by a methyl group. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of an isotridecanoate.


The molecule <smiles>C1=CC2=C(C=C1S(=O)(=O)O)C(=O)C3=C(C2=O)C=C(C=C3)S(=O)(=O)O</smiles> is a member of the class of anthraquinones that is 9,10-anthraquinone substituted at positions 2 and 6 by sulfo groups. It is an anthraquinone and an arenesulfonic acid. It derives from a 9,10-anthraquinone. It is a conjugate acid of an anthraquinone-2,6-disulfonate.


The molecule <smiles>C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is a formyltetrahydrofolic acid in which the formyl group is located at position 5. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 5-formyltetrahydrofolate(2-).


The molecule <smiles>[H]C1(N(C(=O)C(F)=C)CCN(C2=NC(=NC3=C2CCN(C4=CC=CC=5C=CC=C(Cl)C54)C3)OCC6([H])N(C)CCC6)C1)CC#N</smiles> <smiles>[H]C1(N(C(=O)C(F)=C)CCN(C2=NC(=NC3=C2CCN(C4=CC=CC=5C=CC=C(Cl)C54)C3)OCC6([H])N(C)CCC6)C1)CC#N</smiles> is adagrasib (MRTX849) is an oral, small-molecule KRAS inhibitor developed by Mirati Therapeutics. KRAS mutations are highly common in cancer and account for approximately 85% of all RAS family mutations. It is also related to or classified as organic molecular entity .


The molecule <smiles>C=1(C=C(N(N1)CC(=O)N2CCC(CC2)C3=NC(=CS3)C=4C[C@](ON4)(C=5C(=CC=CC5Cl)OS(C)(=O)=O)[H])C(F)F)C(F)F</smiles> <smiles>C=1(C=C(N(N1)CC(=O)N2CCC(CC2)C3=NC(=CS3)C=4C[C@](ON4)(C=5C(=CC=CC5Cl)OS(C)(=O)=O)[H])C(F)F)C(F)F</smiles> is A 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide that has (S)-configuration. It has the role of fungicide . It is also related to or classified as 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide  .


The molecule <smiles>C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)OP(OC[C@H]2O[C@@H](N3C=4N=CN=C(N)C4N=C3)[C@@H]([C@@H]2O)O)(=O)O</smiles> <smiles>C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)OP(OC[C@H]2O[C@@H](N3C=4N=CN=C(N)C4N=C3)[C@@H]([C@@H]2O)O)(=O)O</smiles> is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxy group of 17-(4-hydroxyphenyl)heptadecanoic acid. Its functional parent is 17-(4-hydroxyphenyl)heptadecanoic acid . Its functional parent is adenosine 5'-monophosphate . It is a conjugate acid of 17-(4-hydroxyphenyl)heptadecanoyl-AMP(1-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate , acyclic mixed acid anhydride .


The molecule <smiles>C(C([O-])=O)C/C=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\C/C=C\CC)OO</smiles> <smiles>C(C([O-])=O)C/C=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\C/C=C\CC)OO</smiles> is 11S-hydroperoxy-(4Z,7Z,9E,13Z,16Z,19Z)-docosahexaenoate(1-). Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate . It is also related to or classified as docosanoid anion .


The molecule <smiles>C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O</smiles> is a uridine 5'-phosphate that is the 5,6-dihydro derivative of uridine 5'-monophosphate; major microspecies at pH 7.3 It derives from a uridine 5'-monophosphate(2-).


The molecule <smiles>CC(C)[C@]1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)[O-])C</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazaquin. It is a conjugate base of a (S)-imazaquin. It is an enantiomer of a (R)-imazaquin(1-).


The molecule <smiles>CO[C@H]1[C@@H](O[C@H](CO1)[C@@H](CO)O)OC2=CC3=C(C(=C2)OC)[C@@]4([C@@H]([C@@H]([C@H]([C@@]4(O3)C5=CC=C(C=C5)OC)C6=CC=CC=C6)C(=O)OC)O)O</smiles> is an organic heterotricyclic compound that consists of a 2,3,3a,8b-tetrahydro-H-benzo[b]cyclopenta[d]furan framework substituted by hydroxy groups at positions C-1 and C-8b, a methoxycarbonyl group at C-2, a phenyl group at C-3, a 4-methoxyphenyl group at C-3a, a methoxy group at C-8 and a 1,4-dioxan-2-yloxy group at position C-6 which in turn is substituted by a methoxy group at position 3 and a 1,2-dihydroxyethyl group at position 6. Isolated from Aglaia silvestris, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotricyclic compound, a member of dioxanes, an ether and a methyl ester.


The molecule <smiles>Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH+]1</smiles> <smiles>Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH+]1</smiles> is 2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium. It is a conjugate acid of 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid . It is also related to or classified as pterins .


The molecule <smiles>COc1cc(O)c2C(=O)OC(C)Cc2c1</smiles> <smiles>COc1cc(O)c2C(=O)OC(C)Cc2c1</smiles> is an isochromane that is mellein bearing a methoxy substituent at position 6. Its functional parent is mellein . It is also related to or classified as isochromanes .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-fluorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)O</smiles> is a D-fructofuranose 1-phosphate in which the anomeric centre has beta-configuration. It is a conjugate acid of a beta-D-fructofuranose 1-phosphate(2-).


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)O)O)O)N)O</smiles> is a sulfoglycosphingolipid. It has a role as a human metabolite. It derives from a psychosine. It is a tautomer of a psychosine sulfate zwitterion.


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)NCC(=O)O)OO</smiles> is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a fatty amide, a N-acylglycine and a lipid hydroperoxide. It derives from a 12(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycinate.


The molecule <smiles>C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)C=O</smiles> is a sesquiterpenoid aldehyde, an intermedediate in the biosynthesis of artemisinin from artemisinic alcohol in Artemisia annua. It is a sesquiterpenoid, a carbobicyclic compound, an aldehyde and a member of octahydronaphthalenes.


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,9R,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(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>C1CCC(C1)CCC(=O)NC2=CC=CC=C2C3=CC=CC=C3</smiles> <smiles>C1CCC(C1)CCC(=O)NC2=CC=CC=C2C3=CC=CC=C3</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of  3-cyclopentylpropionic acid with the amino group of [biphenyl]-2-amine. Its functional parent is 3-cyclopentylpropionic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as biphenyls , cyclopentanes .


The molecule <smiles>CCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)N[C@H]3CC(CNC(=O)[C@@H]4[C@H]([C@H](CN4C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]5C[C@H](CN5C(=O)[C@@H](NC3=O)[C@@H](C)O)O)[C@@H](CC6=CC=C(C=C6)O)O)CO)C)O)NCCN</smiles> is a member of the family of echinocandins that shows broad-spectrum in vitro activity against Aspergillus and Candida spp. It has a role as an antiinfective agent. It is an echinocandin, a homodetic cyclic peptide and an aromatic ether.


The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC(=C(C=C3)O)O</smiles> is a leucoanthocyanidin that is the 3-deoxy derivative of (2R,3S,4S)-leucocyanidin. It is a pentahydroxyflavan and a leucoanthocyanidin. It derives from a (2R,3S,4S)-leucocyanidin.


The molecule <smiles>CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C)SC(=N2)NC)CC4=CN=CC=C4</smiles> is a member of the class of benzothiazoles that is E3040 in which the hydroxy hydrogen at position 6 has been replaced by a beta-D-glucosiduronic acid group. It is a metabolite of the anti-inflammatory drug, E3040. It has a role as a xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of pyridines, a member of benzothiazoles and a secondary amino compound. It derives from an E3040. It is a conjugate acid of a 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl beta-D-glucuronide(1-).


The molecule <smiles>CCC(C)CCCCCCCCCCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol that is docosan-1-ol substituted by a methyl group at position 20. It derives from a docosan-1-ol.


The molecule <smiles>CS(=O)(=O)C1=CC(=C(C=C1)C(=C2C(=O)C3CCC(C3)C2=O)O)Cl</smiles> is a carbobicyclic compound that is 4-hydroxybicyclo[3.2.1]oct-3-en-2-one in which position 3 is substituted by a 2-chloro-4-(methylsulfonyl)benzoyl group. It is an aromatic ketone, a member of monochlorobenzenes, a sulfone, a carbobicyclic compound and an enol.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCCC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCCC4</smiles> is N-[(4R,7S,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-]C([C@H](CSCC[NH3+])[NH3+])=O</smiles> <smiles>[O-]C([C@H](CSCC[NH3+])[NH3+])=O</smiles> is major microspecies at pH 7.3. It is a conjugate acid of L-thialysine . It is also related to or classified as S-substituted L-cysteine  .


The molecule <smiles>C[C@H]1CCC2=C(C=CC=N2)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)OC1=O)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is an organic heteropentacyclic compound and pyridine alkaloid with formula C43H49NO18 originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite and a phytogenic insecticide. It is an organic heteropentacyclic compound, an acetate ester, a benzoate ester, a macrocyclic lactone, a dihydroagarofuran sesquiterpenoid and a pyridine alkaloid.


The molecule <smiles>CC(=CCC1=CC2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C(C(=C(C=C34)O)OC)CC=C(C)C)C</smiles> is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 8, a methoxy group at position 9 and prenyl groups at positions 2 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is a member of pterocarpans, a member of phenols and an aromatic ether.


The molecule <smiles>[C@@H]1([C@@H](O1)C(=O)[O-])C(=O)[O-]</smiles> is dicarboxylate anion of trans-2,3-epoxysuccinic acid. It is a dicarboxylic acid dianion, an epoxide and a C4-dicarboxylate. It derives from a succinate(2-). It is a conjugate base of a trans-2,3-epoxysuccinic acid.


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O</smiles> is A dTDP-sugar having 3-dehydro-6-deoxy-alpha-D-glucose as the sugar component. Its functional parent is dTDP-D-glucose . It is a conjugate acid of dTDP-3-dehydro-6-deoxy-alpha-D-glucose(2-) . It is also related to or classified as dTDP-sugar  . It is also related to or classified as secondary alpha-hydroxy ketone  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester obtained from the formal condensation of methanol and palmitoleic acid. It derives from a palmitoleic acid.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O</smiles> is a C-glycosyl compound that is apigenin substituted by a beta-D-glucosyl group and a beta-D-xylosyl group at positions 6 and 8 respectively. It has a role as a plant metabolite. It is a C-glycosyl compound and a trihydroxyflavone. It derives from an isovitexin.


The molecule <smiles>[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)[O-])O)O</smiles> is a carbohydrate acid anion that is the conjugate base of D-glucopyranuronic acid. It has a role as an Escherichia coli metabolite and a human metabolite. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a D-glucopyranuronic acid.


The molecule <smiles>Cc1cccc(O)c1C([O-])=O</smiles> <smiles>Cc1cccc(O)c1C([O-])=O</smiles> is A hydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 6-methylsalicylic acid. Its functional parent is salicylate . It is also related to or classified as hydroxybenzoate .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=CC=N3</smiles> is an imidazopyridine that is 1H-imidazo[4,5-b]pyridine which is substituted at position 2 by a 2-methoxy-4-(methylsulfinyl)phenyl group. An A1 adenosine receptor antagonist, it was formerly used as a cardiotonic agent. It has a role as a cardiotonic drug, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and an adenosine A1 receptor antagonist. It is an imidazopyridine and a sulfoxide.


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C</smiles> is a steroid glucuronide anion that is the conjugate base of hyodeoxycholic acid 6-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a dicarboxylic acid dianion. It is a conjugate base of a hyodeoxycholic acid 6-O-(beta-D-glucuronide).


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)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)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GD1b(d18:1/C18:0); major species at pH 7.3. It is an anionic ganglioside and a beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(2-). It is a conjugate base of a beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0).


The molecule <smiles>CC1=C(C(=O)C(CC1)C(C)C)O</smiles> is a cyclic monoterpene ketone that is cyclohex-2-en-1-one substituted by a hydroxy group at position 2, a methyl group at position 3 and an isopropyl group at position 6. It has a role as a plant metabolite. It is a cyclic monoterpene ketone and an enol.


The molecule <smiles>OC(=O)CCC1CCCC1</smiles> <smiles>OC(=O)CCC1CCCC1</smiles> is A monocarboxylic acid that is propionic acid in which one of the methyl hydrogens is substituted by a cyclopentyl group. It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCC(=O)[O-])OO</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HPE(8,10,14)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of a 12(S)-HPE(8,10,14)TrE.


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]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)/C=C\\C9=CC=C(C=C9)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O</smiles> is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a cinnamate ester and a hydroxy monocarboxylic acid. It derives from a 4-methoxycinnamic acid. It derives from a hydride of an oleanane.


The molecule <smiles>C[C@H](CCNC1=NC=NC2=C1NC=N2)CO</smiles> is a 6-alkylaminopurine that is 7H-purin-6-amine where one of the hydrogens of the amino group is replaced by a 4-hydroxy-3-methylbutyl group. It is an intermediate in the zeatin biosynthesis. It has a role as a cytokinin and a plant metabolite.


The molecule <smiles>C1[C@@H]([C@H]([C@@H](O1)[C@@H](C(=O)[O-])O)O)O</smiles> is a carbohydrate acid anion that is the conjugate base of 3,6-anhydro-L-galactonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a marine metabolite. It derives from a L-galactonate.


The molecule <smiles>S([C@@]1(NC(=O)[C@H](SC)NC1=O)CC2=CC=C(O)C=C2)C</smiles> <smiles>S([C@@]1(NC(=O)[C@H](SC)NC1=O)CC2=CC=C(O)C=C2)C</smiles> is Fusaperazine A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CO)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CO)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> is an N-glycoloylneuraminate that is conjugate base of N-glycoloyl-alpha-neuraminic acid arising from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as N-glycoloylneuraminate  .


The molecule <smiles>[C@@]1([C@@H](C)O)(O)C(O[C@H]2C(C(=CCN(CC2)C)COC([C@]([C@@H](C1)C)(C)O)=O)=O)=O</smiles> <smiles>[C@@]1([C@@H](C)O)(O)C(O[C@H]2C(C(=CCN(CC2)C)COC([C@]([C@@H](C1)C)(C)O)=O)=O)=O</smiles> is A pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has the role of Jacobaea metabolite .    It is also related to or classified as enone  . It is also related to or classified as triol , pyrrolizine alkaloid , tertiary amino compound , macrocyclic lactone , organic heterobicyclic compound .


The molecule <smiles>C(CCCCCCC/C=C\C=C\[C@H](CCCCC)O)(=O)O</smiles> <smiles>C(CCCCCCC/C=C\C=C\[C@H](CCCCC)O)(=O)O</smiles> is an HODE (hydroxyoctadecadienoic acid) in which the double bonds are at positions 9 and 11 (E and Z geometry, respectively) and the hydroxy group is at position 13 (with S-configuration). It has the role of antineoplastic agent . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of 13(S)-HODE(1-) . It is also related to or classified as HODE .


The molecule <smiles>C[C@H](CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of ascr#7. Its functional parent is ascr#7 . It is a conjugate acid of ascr#7-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@]1(O)CC[C@@H]2O</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@]1(O)CC[C@@H]2O</smiles> is 14alpha,17beta-Dihydroxyandrost-4-en-3-one. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCC([O-])=O</smiles> is A linolenate that is the conjugate base of gamma-linolenic acid, arising from deprotonation of the carboxylic acid group. It has the role of human metabolite . It is also related to or classified as linolenate .


The molecule <smiles>N1(C2=C(C(NC=N2)=O)N=C1)[C@@H]3O[C@H](COP([O-])([O-])=O)[C@H]([C@H]3Cl)O</smiles> <smiles>N1(C2=C(C(NC=N2)=O)N=C1)[C@@H]3O[C@H](COP([O-])([O-])=O)[C@H]([C@H]3Cl)O</smiles> is major microspecies at pH 7.3. Its functional parent is 2'-deoxyinosine 5'-phosphate(2-) . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H](CC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,6R)-6-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is weakly dauer inducing and a weak male-attractant. It has the role of pheromone . It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E,6R)-6-hydroxyhept-2-enoic acid . It is a conjugate acid of ascr#7(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>COC(=O)CCC1=CC=C(O)C=C1</smiles> <smiles>COC(=O)CCC1=CC=C(O)C=C1</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of phloretic acid with methanol. It is a nitrification inhibitor and a plant growth regulator. It has the role of nitrification inhibitor . It has the role of plant growth regulator . Its functional parent is phloretic acid . It is also related to or classified as methyl ester  . It is also related to or classified as phenols  .


The molecule <smiles>[I+]</smiles> <smiles>[I+]</smiles> is iodine(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as monoatomic iodine .


The molecule <smiles>O1C2C34C(C(C5=C2C(=O)C6(OC6C5=O)C(O)C=C(C)C)C1C)C(OC=C3C(=O)C7(OC7C4=O)C(O)C=C(C)C)C</smiles> <smiles>O1C2C34C(C(C5=C2C(=O)C6(OC6C5=O)C(O)C=C(C)C)C1C)C(OC=C3C(=O)C7(OC7C4=O)C(O)C=C(C)C)C</smiles> is 6,18-Bis(1-hydroxy-3-methylbut-2-enyl)-11,22-dimethyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.02,8.02,12.04,6.014,20.016,18]docosa-8,14(20)-diene-3,7,15,19-tetrone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H](CC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#7. It is also related to or classified as organic molecular entity .


The molecule <smiles>S([O-])(=O)(=O)C=1C(=C(C=CC1)C)C</smiles> <smiles>S([O-])(=O)(=O)C=1C(=C(C=CC1)C)C</smiles> is Xylenesulfonate. It is also related to or classified as organosulfur compound , sulfonic acid derivative .


The molecule <smiles>[O-]Cl=O</smiles> <smiles>[O-]Cl=O</smiles> is chlorite. It is also related to or classified as chlorine oxoanion , monovalent inorganic anion .


The molecule <smiles>N[C]=O</smiles> <smiles>N[C]=O</smiles> is carbamoyl. Its functional parent is formamide . It is also related to or classified as organic radical .


The molecule <smiles>OC12C(C3C(OC=4OC(CC(=O)C4C3)C)(CC1)C)(C(=O)CCC2(C)C)C</smiles> <smiles>OC12C(C3C(OC=4OC(CC(=O)C4C3)C)(CC1)C)(C(=O)CCC2(C)C)C</smiles> is 7-Hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1[C@](CC(=O)C2=C1C(O)=C(OC)C=C2O)(C=3C(O)=CC=CC3)[H]</smiles> <smiles>O1[C@](CC(=O)C2=C1C(O)=C(OC)C=C2O)(C=3C(O)=CC=CC3)[H]</smiles> is (2R)-5,8-Dihydroxy-2-(2-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1O[C@@H](OCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#5-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>O[C@@H](C(O)=O)c1ccccc1</smiles> <smiles>O[C@@H](C(O)=O)c1ccccc1</smiles> is the (R)-enantiomer of mandelic acid. It has the role of human xenobiotic metabolite . It is a conjugate acid of (R)-mandelate . It is also related to or classified as mandelic acid  .


The molecule <smiles>O(C1OC=C(C2(O)C1C(=CC2)CO)C(OC)=O)C3OC(C(O)C(O)C3O)CO</smiles> <smiles>O(C1OC=C(C2(O)C1C(=CC2)CO)C(OC)=O)C3OC(C(O)C(O)C3O)CO</smiles> is Methyl 4a-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>C[C@@H]1O[C@@H](OCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of ascr#5. It is also related to or classified as organic molecular entity .


The molecule <smiles>[43Ca]</smiles> <smiles>[43Ca]</smiles> is A minor stable isotope of calcium with relative atomic mass 42.95877 and 0.135 atom percent natural abundance. It is also related to or classified as calcium atom  .


The molecule <smiles>[C@@]12([C@H](C)O1)C(O[C@H]3C(C(=CCN(CC3)C)COC([C@]([C@@H](C2)C)(C)O)=O)=O)=O</smiles> <smiles>[C@@]12([C@H](C)O1)C(O[C@H]3C(C(=CCN(CC3)C)COC([C@]([C@@H](C2)C)(C)O)=O)=O)=O</smiles> is A pyrrolizine alkaloid that is produced by several Jacobaea and Senecio species. It has the role of Jacobaea metabolite .  It is also related to or classified as tertiary alcohol  .   It is also related to or classified as enone  . It is also related to or classified as spiro-epoxide , pyrrolizine alkaloid , tertiary amino compound , macrocyclic lactone , organic heterobicyclic compound .


The molecule <smiles>O(C1C2(C(C3(C(C(C(OC(=O)C)CC3)(C)C)C1)C)CCC4(C2=CC(OC4C=5C=COC5)=O)C)C)C(=O)C</smiles> <smiles>O(C1C2(C(C3(C(C(C(OC(=O)C)CC3)(C)C)C1)C)CCC4(C2=CC(OC4C=5C=COC5)=O)C)C)C(=O)C</smiles> is [5-Acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1O[C@@H](OCCC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 3-hydroxypropanoic acid with ascarylopyranose (the alpha anomer). A major component of the dauer pheromone of the nematode Caenorhabditis elegans, it synergises with ascr#2 and ascr#3 as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause. It has the role of pheromone . It has the role of Caenorhabditis elegans metabolite . Its functional parent is 3-hydroxypropionic acid . It is a conjugate acid of ascr#5(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CCC([O-])=O)=O</smiles> <smiles>C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CCC([O-])=O)=O</smiles> is major microspecies at pH 7.3.  It is also related to or classified as guanidinium ion  . It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as dipeptide zwitterion  . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>C[C@@H]1O[C@@H](OCCC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#5. It is also related to or classified as organic molecular entity .


The molecule <smiles>C/1(\C[C@]2(O[C@]2(C(=O)OCC3=CC[N+]4(CC[C@@H](OC1=O)[C@@]34[H])[O-])C)COC(=O)C)=C/C</smiles> <smiles>C/1(\C[C@]2(O[C@]2(C(=O)OCC3=CC[N+]4(CC[C@@H](OC1=O)[C@@]34[H])[O-])C)COC(=O)C)=C/C</smiles> is A pyrrolizine alkaloid that is erucifoline in which the primary hydroxy hydrogen has been replaced by an acetyl group and the tertiary amino function has been oxidised to the corresponding N-oxide. It has the role of Jacobaea metabolite . Its functional parent is erucifoline . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as epoxide  .   It is also related to or classified as acetate ester  . It is also related to or classified as organic heteropentacyclic compound , pyrrolizine alkaloid , macrocyclic lactone , olefinic compound .


The molecule <smiles>[Na+].[Na+].OCCN(CC([O-])=O)CC([O-])=O</smiles> <smiles>[Na+].[Na+].OCCN(CC([O-])=O)CC([O-])=O</smiles> is Glycine, N-(carboxymethyl)-N-(2-hydroxyethyl)-, disodium salt. It is also related to or classified as alpha-amino acid  .


The molecule <smiles>C[C@H](CCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of ascr#3-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[H])[NH3+]</smiles> <smiles>C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[H])[NH3+]</smiles> is major species at pH 7.3. It is also related to or classified as primary ammonium ion  .


The molecule <smiles>[O-]C(=O)C1=CC(=CC=C1)[N+]([O-])=O</smiles> <smiles>[O-]C(=O)C1=CC(=CC=C1)[N+]([O-])=O</smiles> is A nitrobenzoate that is conjugate base of 3-nitrobenzoic acid resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as nitrobenzoate .


The molecule <smiles>[H][C@@]12C[C@]3([H])\C(=C/C[C@@]4([H])[C@H](CC[C@]4(C)C[C@]3([H])[C@@]1(O)CO)C(C)C)C(=O)O2</smiles> <smiles>[H][C@@]12C[C@]3([H])\C(=C/C[C@@]4([H])[C@H](CC[C@]4(C)C[C@]3([H])[C@@]1(O)CO)C(C)C)C(=O)O2</smiles> is A tetracyclic diterpenoid with formula C20H30O4. It is a nitrification inhibitor isolated from root exudates of Brachiaria humidicola. It has the role of nitrification inhibitor . It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as delta-lactone  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as tetracyclic diterpenoid .


The molecule <smiles>C/1(\C[C@]2(O[C@]2(C(=O)OCC3=CCN4CC[C@@H](OC1=O)[C@@]34[H])C)COC(=O)C)=C/C</smiles> <smiles>C/1(\C[C@]2(O[C@]2(C(=O)OCC3=CCN4CC[C@@H](OC1=O)[C@@]34[H])C)COC(=O)C)=C/C</smiles> is A pyrrolizine alkaloid that is erucifoline in which the primary hydroxy hydrogen has been replaced by an acetyl group. It has the role of Jacobaea metabolite . Its functional parent is erucifoline . It is also related to or classified as epoxide  .   It is also related to or classified as acetate ester  . It is also related to or classified as organic heteropentacyclic compound , pyrrolizine alkaloid , tertiary amino compound , macrocyclic lactone , olefinic compound .


The molecule <smiles>OC12C3N(CC4(C(C3(C5C6C1(O)CC(OC)C(C5)C6OC)C(OC)CC4)C2OC)COC(=O)C=7C(N8C(=O)C(CC8=O)C)=CC=CC7)CC</smiles> <smiles>OC12C3N(CC4(C(C3(C5C6C1(O)CC(OC)C(C5)C6OC)C(OC)CC4)C2OC)COC(=O)C=7C(N8C(=O)C(CC8=O)C)=CC=CC7)CC</smiles> is Methyllycaconitine Perchlorate, Delphinium sp. Its functional parent is aconitane . It is also related to or classified as diterpene alkaloid .


The molecule <smiles>OC1C2(C3C(C4C(C(CC4)C(C5OC(=O)C(=C(C5)C)C)C)(CC3)C)CC=C2CC(OC6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO)C1)C</smiles> <smiles>OC1C2(C3C(C4C(C(CC4)C(C5OC(=O)C(=C(C5)C)C)C)(CC3)C)CC=C2CC(OC6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO)C1)C</smiles> is 2-[1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one. It is also related to or classified as glycoside  . It is also related to or classified as withanolide .


The molecule <smiles>C[C@H](CCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of ascr#3. Its functional parent is ascr#3 . It is a conjugate acid of ascr#3-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>[98Mo]</smiles> <smiles>[98Mo]</smiles> is A stable isotope of molybdenum with relative atomic mass 97.90541, 24.29 atom percent natural abundance and nuclear spin 0. It is also related to or classified as molybdenum atom  .


The molecule <smiles>S1C(C2=CC(=CN=C2)C(O)=O)=CC=C1</smiles> <smiles>S1C(C2=CC(=CN=C2)C(O)=O)=CC=C1</smiles> is 5-(2-Thienyl)nicotinic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>C/1(\C[C@]2(O[C@]2(C(=O)OCC3=CC[N+]4(CC[C@@H](OC1=O)[C@@]34[H])[O-])C)CO)=C/C</smiles> <smiles>C/1(\C[C@]2(O[C@]2(C(=O)OCC3=CC[N+]4(CC[C@@H](OC1=O)[C@@]34[H])[O-])C)CO)=C/C</smiles> is A pyrrolizine alkaloid that is erucifoline in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has the role of Jacobaea metabolite . Its functional parent is erucifoline . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as primary alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as organic heteropentacyclic compound , pyrrolizine alkaloid , macrocyclic lactone , olefinic compound .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> is 12alpha-hydroxyprogesterone. Its functional parent is progesterone . It is also related to or classified as 12alpha-hydroxy steroid .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#38-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1CN(C(=O)CC#N)[C@]11CCN(C1)C1=C2C=CNC2=NC=N1</smiles> <smiles>C[C@H]1CN(C(=O)CC#N)[C@]11CCN(C1)C1=C2C=CNC2=NC=N1</smiles> is A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted by a (3S,4R)-1-(cyanoacetyl)-3-methyl-1,6-diazaspiro[3.4]octan-6-yl group at position 4. It is a pan-Janus kinase (JAK) inhibitor and is approved for treatment of atopic dermatitis (AD) in Japan. It has the role of anti-inflammatory drug . It has the role of antipsoriatic . It has the role of antiseborrheic . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as nitrile  . It is also related to or classified as azaspiro compound , pyrrolopyrimidine , N-acylazetidine , tertiary amino compound .


The molecule <smiles>C1OCC=2[C@@]3([C@H](OC/C(/C[C@H]([C@@H]1C)C)=C(/[H])\C)CCN3CC2)[H]</smiles> <smiles>C1OCC=2[C@@]3([C@H](OC/C(/C[C@H]([C@@H]1C)C)=C(/[H])\C)CCN3CC2)[H]</smiles> is senecionan. It is also related to or classified as alkaloid fundamental parent , pyrrolizine alkaloid .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#38. It is also related to or classified as organic molecular entity .


The molecule <smiles>OC1=CC=CC2=CC=CC(O)=C12</smiles> <smiles>OC1=CC=CC2=CC=CC(O)=C12</smiles> is A member of the class of naphthalenediols that is naphthalene in which the hydrogens at positions 1 and 8 are replaced by hydroxy groups. It has the role of fungal metabolite . It is also related to or classified as naphthalenediol  .


The molecule <smiles>[Ca+2].C(=O)([O-])[O-]</smiles> <smiles>[Ca+2].C(=O)([O-])[O-]</smiles> is A calcium salt with formula CCaO3. It has the role of fertilizer . It has the role of antacid . It has the role of food colouring . It has the role of food firming agent . It is also related to or classified as inorganic calcium salt , calcium salt , carbonate salt , one-carbon compound .


The molecule <smiles>[85Rb]</smiles> <smiles>[85Rb]</smiles> is A stable isotope of rubidium with relative atomic mass 84.91179, 72.17 atom percent natural abundance and nuclear spin 5/2. It is also related to or classified as rubidium atom  .


The molecule <smiles>C/1(\C[C@]2(O[C@]2(C(=O)OCC3=CCN4CC[C@@H](OC1=O)[C@@]34[H])C)CO)=C/C</smiles> <smiles>C/1(\C[C@]2(O[C@]2(C(=O)OCC3=CCN4CC[C@@H](OC1=O)[C@@]34[H])C)CO)=C/C</smiles> is A pyrrolizine alkaloid that is produced by several Jacobaea species and displays toxicity towards insect herbivores. It has the role of Jacobaea metabolite . It has the role of insecticide . Its functional parent is senecionan . It is also related to or classified as primary alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as organic heteropentacyclic compound , pyrrolizine alkaloid , tertiary amino compound , macrocyclic lactone , olefinic compound .


The molecule <smiles>O1[C@@]2([C@@]3([C@@]([C@@]4([C@]5([C@]([C@@H](NC5=O)CC(C)C)([C@@H](C(=C4)C)C)[H])C(=O)C3)[H])([C@]1([C@H](O)CC2)[H])[H])[H])C</smiles> <smiles>O1[C@@]2([C@@]3([C@@]([C@@]4([C@]5([C@]([C@@H](NC5=O)CC(C)C)([C@@H](C(=C4)C)C)[H])C(=O)C3)[H])([C@]1([C@H](O)CC2)[H])[H])[H])C</smiles> is (1S,2R,3R,6S,7R,8S,11S,14S,15S,18R)-18-hydroxy-5,6,15-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>C(CCNCCCN)CN.Cl.Cl.Cl</smiles> <smiles>C(CCNCCCN)CN.Cl.Cl.Cl</smiles> is spermidine trihydrochloride. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . Its functional parent is spermidine . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (20R)-20-hydroxyhenicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (20R)-20-hydroxyhenicosanoic acid . It is a conjugate acid of ascr#38(1-) . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>[82Se]</smiles> <smiles>[82Se]</smiles> is A stable isotope of selenium with relative atomic mass 81.91670, 8.82 atom percent natural abundance and nuclear spin 0. It is also related to or classified as selenium atom  .


The molecule <smiles>C(=O)([C@@H]([NH3+])CC(C)C)N[C@H](C(=O)[O-])CC1=CC=CC=C1</smiles> <smiles>C(=O)([C@@H]([NH3+])CC(C)C)N[C@H](C(=O)[O-])CC1=CC=CC=C1</smiles> is an L-aminoacyl-L-amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of L-leucyl-L-phenylalanine; major species at pH 7.3. It is also related to or classified as L-aminoacyl-L-amino acid zwitterion  .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#38. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxy-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxydecanoic acid. It is a conjugate acid of 3-hydroxydecanoyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA  . It is also related to or classified as medium-chain fatty acyl-CoA .


The molecule <smiles>CN(C)CCC\N=C(\C1=CC=C(C=C1)/C(/N)=N/CCCN(C)C)/N</smiles> <smiles>CN(C)CCC\N=C(\C1=CC=C(C=C1)/C(/N)=N/CCCN(C)C)/N</smiles> is DB213. It has the role of antiviral agent . It is also related to or classified as organic molecular entity .


The molecule <smiles>C(=C/CCCCCCCC/C=C\CCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)CO</smiles> <smiles>C(=C/CCCCCCCC/C=C\CCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)CO</smiles> is A N-acyl-(4E,14Z)-sphingadienine in which the N-acyl group is specified as octadecanoyl. It has the role of Caenorhabditis elegans metabolite . Its functional parent is octadecanoic acid . It is also related to or classified as N-acyl-(4E,14Z)-sphingadienine  . It is also related to or classified as N-stearoyl-sphingoid base  .


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1[C@@H](O)C[C@@H]2O</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1[C@@H](O)C[C@@H]2O</smiles> is an androstanoid that is testosterone substituted by a alpha-hydroxy group at position 15. A natural product found in Daphnia magna exposed to the biocide tributyltin. It has the role of androgen . It has the role of Daphnia magna metabolite . Its functional parent is testosterone . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  .  It is also related to or classified as 15alpha-hydroxy steroid  . It is also related to or classified as androstanoid .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#37-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>[88Sr]</smiles> <smiles>[88Sr]</smiles> is A major stable isotope of strontium with relative atomic mass 87.90561 and 82.58 atom percent natural abundance. It is also related to or classified as strontium atom  .


The molecule <smiles>S1CC=2C(C(=O)C1=CN(C)C)=CC=CC2</smiles> <smiles>S1CC=2C(C(=O)C1=CN(C)C)=CC=CC2</smiles> is 3-[(dimethylamino)methylene]-1H-2-benzothiopyran-4(3H)-one. It is also related to or classified as organic heterobicyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>[C@@]1([C@@H](C)Cl)(O)C(O[C@H]2[C@@]3(N(CC=C3COC([C@](C(C1)=C)(C)O)=O)CC2)[H])=O</smiles> <smiles>[C@@]1([C@@H](C)Cl)(O)C(O[C@H]2[C@@]3(N(CC=C3COC([C@](C(C1)=C)(C)O)=O)CC2)[H])=O</smiles> is A pyrrolizine alkaloid that is jacoline in which the secondary hydroxy group has been replaced by a chlorine and the 5-methyl group has been replaced by methylene. It has the role of Jacobaea metabolite . Its functional parent is jacoline . It is also related to or classified as diol  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organic heterotricyclic compound , pyrrolizine alkaloid , tertiary amino compound , macrocyclic lactone .


The molecule <smiles>FC1=C(C2=C3N(C(C(C2([H])[H])([H])[H])(C([H])([H])[H])[H])C(O[H])=C(C(=O)C3=C1[H])C(=O)N(C(C=4OC(=C(C4[H])[H])[H])([H])[H])[H])[H]</smiles> <smiles>FC1=C(C2=C3N(C(C(C2([H])[H])([H])[H])(C([H])([H])[H])[H])C(O[H])=C(C(=O)C3=C1[H])C(=O)N(C(C=4OC(=C(C4[H])[H])[H])([H])[H])[H])[H]</smiles> is cID 661578 targets MAP kinase-interacting serine/threonine kinase 2 (MNK2). CID 661578 increases protein synthesis and regeneration by preventing MNK2 from binding EIF4G in the translation initiation complex at the mRNA cap. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#37. It is also related to or classified as organic molecular entity .


The molecule <smiles>O(CCOC=1C(NC(=O)C)=CC=CC1)C=2C(NC(=O)C)=CC=CC2</smiles> <smiles>O(CCOC=1C(NC(=O)C)=CC=CC1)C=2C(NC(=O)C)=CC=CC2</smiles> is N1-(2-{2-[2-(acetylamino)phenoxy]ethoxy}phenyl)acetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>[C@@]12([C@H](C)O1)C(O[C@H]3[C@@]4([N+](CC=C4COC([C@](C(C2)=C)(C)O)=O)(CC3)[O-])[H])=O</smiles> <smiles>[C@@]12([C@H](C)O1)C(O[C@H]3[C@@]4([N+](CC=C4COC([C@](C(C2)=C)(C)O)=O)(CC3)[O-])[H])=O</smiles> is A pyrrolizine alkaloid that is jacozine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has the role of Jacobaea metabolite . Its functional parent is jacozine .  It is also related to or classified as tertiary amine oxide  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as spiro-epoxide , organic heterotricyclic compound , pyrrolizine alkaloid , macrocyclic lactone .


The molecule <smiles>SCC(NC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C)C(O)=O</smiles> <smiles>SCC(NC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C)C(O)=O</smiles> is Cysteine conjugated chenodeoxycholic acid. It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>C(N[C@H](C([O-])=O)CC1=CC=CC=C1)([C@@H](NC([H])=O)CCSC)=O</smiles> <smiles>C(N[C@H](C([O-])=O)CC1=CC=CC=C1)([C@@H](NC([H])=O)CCSC)=O</smiles> is A peptide anion obtained by deprotonation of the carboxy group of N-formyl-L-methionyl-L-phenylalanine; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>OC(=O)C(=O)Cc1cc(Br)c(O)c(Br)c1</smiles> <smiles>OC(=O)C(=O)Cc1cc(Br)c(O)c(Br)c1</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,5-dibromo-4-hydroxyphenyl group. Its functional parent is 2,6-dibromophenol . Its functional parent is pyruvic acid . It is also related to or classified as phenols  . It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as organobromine compound  .


The molecule <smiles>C1(=O)NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3Cl)N</smiles> <smiles>C1(=O)NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3Cl)N</smiles> is major microspecies at pH 7.3. Its functional parent is 2'-deoxyguanosine 5'-monophosphate(2-) . It is also related to or classified as organochlorine compound  .


The molecule <smiles>[C@@]12([C@H](C)O1)C(O[C@H]3[C@@]4(N(CC=C4COC([C@](C(C2)=C)(C)O)=O)CC3)[H])=O</smiles> <smiles>[C@@]12([C@H](C)O1)C(O[C@H]3[C@@]4(N(CC=C4COC([C@](C(C2)=C)(C)O)=O)CC3)[H])=O</smiles> is A pyrrolizine alkaloid that is seneciphylline in which the exocyclic double bond has been converted to the corresponding epoxide. It has the role of Jacobaea metabolite . Its functional parent is seneciphylline .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as spiro-epoxide , organic heterotricyclic compound , pyrrolizine alkaloid , tertiary amino compound , macrocyclic lactone .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,20R)-20-hydroxyhenicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E,20R)-20-hydroxyhenicos-2-enoic acid . It is a conjugate acid of ascr#37(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC(O)=O)C=CC1=O</smiles> <smiles>CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC(O)=O)C=CC1=O</smiles> is A prostaglandin J derivative comprising prostaglandin J2 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions. It has the role of metabolite . It has the role of insulin-sensitizing drug . It has the role of electrophilic reagent . Its functional parent is prostaglandin J2 . It is a conjugate acid of 15-deoxy-Delta(12,14)-prostaglandin J2(1-) . It is also related to or classified as prostaglandins J  .


The molecule <smiles>[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C</smiles> <smiles>[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C</smiles> is the conjugate base of cocaine arising from protonation of the tertiary amino group; major species at pH 7.3. It has the role of human metabolite . It is a conjugate acid of cocaine . It is also related to or classified as ammonium ion derivative , tropane alkaloid .


The molecule <smiles>[H][C@@]1(CC[C@@]2(O)[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C=C3[C@@H](C[C@@]21O)OC(C)=O)c1ccc(=O)oc1</smiles> <smiles>[H][C@@]1(CC[C@@]2(O)[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C=C3[C@@H](C[C@@]21O)OC(C)=O)c1ccc(=O)oc1</smiles> is A steroid lactone that is bufanolide bearing hydroxy substituents at the 3beta-, 8- and 14beta-positions, a 6beta-acetoxy group and an aromatised pyrone in place of the tetrahydropyrone moiety at the 17-position. Its functional parent is bufanolide . It is also related to or classified as 8-hydroxy steroid , steroid lactone .


The molecule <smiles>[C@@]1([C@@H](C)Cl)(O)C(O[C@H]2[C@@]3([N+](CC=C3COC([C@]([C@@H](C1)C)(C)O)=O)(CC2)[O-])[H])=O</smiles> <smiles>[C@@]1([C@@H](C)Cl)(O)C(O[C@H]2[C@@]3([N+](CC=C3COC([C@]([C@@H](C1)C)(C)O)=O)(CC2)[O-])[H])=O</smiles> is A pyrrolizine alkaloid that is jaconine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has the role of Jacobaea metabolite . Its functional parent is jaconine . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as diol  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organic heterotricyclic compound , pyrrolizine alkaloid , macrocyclic lactone .


The molecule <smiles>C[C@H](O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>C[C@H](O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is A HETE having a (19S)-hydroxy group and all-cis double bonds at positions 5, 8, 11 and 14. It has the role of mouse metabolite . Its functional parent is arachidonic acid . Its functional parent is icosa-5,8,11,14-tetraenoic acid . It is also related to or classified as HETE .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#37. It is also related to or classified as organic molecular entity .


The molecule <smiles>[C@@]1([C@@H](C)Cl)(O)C(O[C@H]2[C@@]3(N(CC=C3COC([C@]([C@@H](C1)C)(C)O)=O)CC2)[H])=O</smiles> <smiles>[C@@]1([C@@H](C)Cl)(O)C(O[C@H]2[C@@]3(N(CC=C3COC([C@]([C@@H](C1)C)(C)O)=O)CC2)[H])=O</smiles> is A pyrrolizine alkaloid that is jacoline in which the secondary hydroxy group has been replaced by a chlorine. It has the role of Jacobaea metabolite . Its functional parent is jacoline . It is also related to or classified as diol  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organic heterotricyclic compound , pyrrolizine alkaloid , tertiary amino compound , macrocyclic lactone .


The molecule <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(CO)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(CO)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> is Serine conjugated chenodeoxycholic acid. It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#36-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C1NC(C(=O)NC1CC=2C=3C(NC2)=CC=CC3)C</smiles> <smiles>O=C1NC(C(=O)NC1CC=2C=3C(NC2)=CC=CC3)C</smiles> is 3-(1H-Indol-3-ylmethyl)-6-methyl-2,5-piperazinedione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[66Zn]</smiles> <smiles>[66Zn]</smiles> is A stable isotope of zinc with relative atomic mass 65.92603, 27.7 atom percent natural abundance and nuclear spin 0. It is also related to or classified as zinc atom  .


The molecule <smiles>CC(O)CCCCCCCCO</smiles> <smiles>CC(O)CCCCCCCCO</smiles> is A diol that is decane substituted by hydroxy groups at position 1 and 9. It is a natural product found in rice root exudates and acts as an effective biological nitrification inhibitor for soil ammonia-oxidizing bacteria and archaea. It has the role of nitrification inhibitor . It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as diol  . It is also related to or classified as aliphatic alcohol  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>[C@@]1([C@@H](C)O)(O)C(O[C@H]2[C@@]3([N+](CC=C3COC([C@]([C@@H](C1)C)(C)O)=O)(CC2)[O-])[H])=O</smiles> <smiles>[C@@]1([C@@H](C)O)(O)C(O[C@H]2[C@@]3([N+](CC=C3COC([C@]([C@@H](C1)C)(C)O)=O)(CC2)[O-])[H])=O</smiles> is A pyrrolizine alkaloid that is jacoline in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has the role of Jacobaea metabolite . Its functional parent is jacoline . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as organic heterotricyclic compound , triol , pyrrolizine alkaloid , macrocyclic lactone .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#36. It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C(NCCCCCC(=O)NC=1C=CC=CC1N)C2=CC=C(C=C2)C</smiles> <smiles>O=C(NCCCCCC(=O)NC=1C=CC=CC1N)C2=CC=C(C=C2)C</smiles> is RG-2833. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)=O)CC=4NC(/C=C/5\NC(C(=C5C)C=C)=O)=C(C4CCC(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O)C</smiles> <smiles>C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)=O)CC=4NC(/C=C/5\NC(C(=C5C)C=C)=O)=C(C4CCC(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O)C</smiles> is major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>[60Ni]</smiles> <smiles>[60Ni]</smiles> is A stable isotope of nickel with relative atomic mass 59.93079, 26.223 atom percent natural abundance and nuclear spin 0. It is also related to or classified as nickel atom  .


The molecule <smiles>CC1(C)C=CC2=CC3=C(C=C2O1)OC4C=5C=CC(=CC5OCC34O)O</smiles> <smiles>CC1(C)C=CC2=CC3=C(C=C2O1)OC4C=5C=CC(=CC5OCC34O)O</smiles> is tuberosin. It is also related to or classified as flavonoid  . It is also related to or classified as pterocarpan  .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (19R)-19-hydroxyicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (19R)-19-hydroxyicosanoic acid . It is a conjugate acid of ascr#36(1-) . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>C1CN1P1(=NP(=NP(=N1)(N1CC1)N1CC1)(N1CC1)N1CC1)N1CC1</smiles> <smiles>C1CN1P1(=NP(=NP(=N1)(N1CC1)N1CC1)(N1CC1)N1CC1)N1CC1</smiles> is A member of the class of aziridines that is 1,3,5,2,4,6-triazatriphosphinine substituted by aziridin-1-yl groups at positions 2,2,4,4,6, and 6. It is an insect sterilant. It has the role of alkylating agent . It has the role of insect sterilant . Its functional parent is 1,3,5,2,4,6-triazatriphosphinine . It is also related to or classified as aziridines , ring assembly .


The molecule <smiles>C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> is an  oligosaccharide derivative consisting of a linear trisaccharide backbone of a beta-D-mannosyl residue, an N-acetyl-beta-D-glucosyl residue and (at the reducing end) an N-acetyl-beta-D-glucose residue, all linked through (1->4) glycosidic linkages, to the mannosyl residue of which are linked two separate N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units via (1->3) and (1->6) glycosidic linkages. It is also related to or classified as glucosamine oligosaccharide , oligosaccharide derivative .


The molecule <smiles>[H]\C(C)=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@]([H])(OC1=O)[C@@]23[H]</smiles> <smiles>[H]\C(C)=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@]([H])(OC1=O)[C@@]23[H]</smiles> is A pyrrolizidine alkaloid isolated from the plant species of the genus Senecio. It has the role of plant metabolite . Its functional parent is senecionan . It is also related to or classified as lactone  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as pyrrolizidine alkaloid .