The molecule <smiles>NS(=O)(=O)c1ccc(cc1)N=O</smiles> <smiles>NS(=O)(=O)c1ccc(cc1)N=O</smiles> is A sulfonamide that is benzenesulfonamide bearing a nitroso substituent at position 4. It has the role of allergen . It has the role of hapten . It is also related to or classified as sulfonamide  . It is also related to or classified as nitroso compound .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12COC(C)=O)[C@H](C)[C@H]1CC[C@H](C)C(=O)O1</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12COC(C)=O)[C@H](C)[C@H]1CC[C@H](C)C(=O)O1</smiles> is A  withanolide that is (22R,25S)-22,26-epoxycholesta-1,4-dien-26-one substituted by an oxo group at position 3 and an acetoxy group at position 18. Isolated from Paraminabea acronocephala, it exhibits anti-inflammatory activity. It has the role of anti-inflammatory agent . It has the role of coral metabolite . It is also related to or classified as delta-lactone  .  It is also related to or classified as acetate ester  .  It is also related to or classified as enone  . It is also related to or classified as organic heterotetracyclic compound , cholestanoid , withanolide .


The molecule <smiles>OC(=O)C1=CC(=NC=C1)C(O)=O</smiles> <smiles>OC(=O)C1=CC(=NC=C1)C(O)=O</smiles> is A pyridinedicarboxylic acid carrying carboxy groups at positions 2 and 4. It is a conjugate acid of lutidinate(1-) . It is also related to or classified as pyridinedicarboxylic acid .


The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])O)I)CC(=O)O</smiles> is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl group is substituted by iodo, hydroxy and nitro groups at positions 3, 4 and 5 respectively. It has a role as an antigen. It is an organoiodine compound, a member of 2-nitrophenols and a member of phenylacetic acids. It is a conjugate acid of a (4-hydroxy-5-iodo-3-nitrophenyl)acetate.


The molecule <smiles>COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC</smiles> is a mixture of (E)- and (Z)-dimethomorph in an unspecified ratio. It is used as a systemic fungicide used on vines, potatoes, and greenhouse crops; only the Z isomer has fungicidal activity. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a mixture and a morpholine fungicide. It contains an (E)-dimethomorph and a (Z)-dimethomorph.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H]1CC[C@H](C)C(=O)O1</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H]1CC[C@H](C)C(=O)O1</smiles> is A  withanolide that is (22R,25S)-22,26-epoxycholesta-1,4-dien-26-one substituted by an oxo group at position 3. Isolated from Paraminabea acronocephala,it exhibits  anti-inflammatory activity. It has the role of anti-inflammatory agent . It has the role of coral metabolite . It is also related to or classified as delta-lactone  .    It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as organic heterotetracyclic compound , cholestanoid , withanolide .


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([C@H](C[C@H]6[C@H]5[C@@H](C[C@@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of allocholoyl-CoA; major species at pH 7.3. It is a conjugate base of an allocholoyl-CoA.


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A N-hexadecenoylsphingosine-1-phosphocholine in which the amino group of sphingosine is in amide linkage with a 9Z-hexadecenoyl fatty acid. It has the role of mouse metabolite . It is also related to or classified as N-hexadecenoylsphingosine-1-phosphocholine  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12COC(C)=O)[C@H](C)[C@H]1CC(C)=C(C)C(=O)O1</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12COC(C)=O)[C@H](C)[C@H]1CC(C)=C(C)C(=O)O1</smiles> is A  withanolide that is (22R)-22,26-epoxyergosta-1,4,24-triene substituted by oxo groups at positions 3 and 26 and an acetoxy group at position 18. Isolated from Paraminabea acronocephala, it exhibits anti-inflammatory activity. It has the role of anti-inflammatory agent . It has the role of coral metabolite . It is also related to or classified as delta-lactone  .  It is also related to or classified as acetate ester  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as organic heterotetracyclic compound , ergostanoid , withanolide .


The molecule <smiles>CC1=CC(=O)N(O)C(=C1)C1=CC=CC=C1</smiles> <smiles>CC1=CC(=O)N(O)C(=C1)C1=CC=CC=C1</smiles> is 6-Phenyl-4-methyl-1-hydroxypyridin-2(1H)-one. It is also related to or classified as benzenes , cyclic hydroxamic acid , pyridone .


The molecule <smiles>CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)C3)(C)C)OC(=O)C)O)C)C(=O)C2=C</smiles> is an ent-kaurane diterpenoid that is ent-kaur-16-ene substituted by an alpha-hydroxy group at position 1, beta-acetoxy groups at positions 3 and 6a and oxo groups at positions 11 and 15. Isolated from Isodon excisus and Rabdosia inflexa,it acts as an aromatase inhibitor. It has a role as a metabolite and an EC 1.14.14.14 (aromatase) inhibitor. It is an ent-kaurane diterpenoid, an acetate ester, a cyclic ketone, a bridged compound and a secondary alcohol.


The molecule <smiles>[H][C@@](O)(\C=C\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC</smiles> <smiles>[H][C@@](O)(\C=C\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC</smiles> is A sphingomyelin d18:1 in which the N-acyl group is specified as tetradecanoyl (myristoyl). It has the role of mouse metabolite . Its functional parent is tetradecanoic acid . It is also related to or classified as sphingomyelin d18:1  . It is also related to or classified as sphingomyelin 32:1  .


The molecule <smiles>O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1</smiles> <smiles>O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1</smiles> is A gallocatechin  that has (2R,3S)-configuration. It is found in green tea and bananas. It has the role of antioxidant . It has the role of metabolite . It has the role of radical scavenger . It is also related to or classified as gallocatechin .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H]1CC(C)=C(C)C(=O)O1</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H]1CC(C)=C(C)C(=O)O1</smiles> is A  withanolide that is (22R)-22,26-epoxyergosta-1,4,24-triene substituted by oxo groups at positions 3 and 26. Isolated from Paraminabea acronocephala, it exhibits antineoplastic and anti-inflammatory activities. It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of coral metabolite . It is also related to or classified as delta-lactone  .    It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as organic heterotetracyclic compound , ergostanoid , withanolide .


The molecule <smiles>[B-]1(N2C(=CC=C2CCCCCCCCCCC(=O)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6[C@H](C)CCCC(C)C)C)C)C=C7[N+]1=C(C=C7)C8=CC=C(C=C8)OC)(F)F</smiles> is a BODIPY dye in which the 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene skeleton is substituted at position 5 by a p-methoxyphenyl group and at position 3 by an 11-[(3beta)-cholest-5-en-3-yloxy]-11-oxoundecyl group. An orange-red BODIPY dye. It is an organic molecular entity, a cholesteryl ester and a BODIPY dye.


The molecule <smiles>[H][C@@](O)(\C=C\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC</smiles> <smiles>[H][C@@](O)(\C=C\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC</smiles> is A sphingomyelin d18:1 in which the amino group of sphingosine is substituted by a pentadecanoyl group. It has the role of mouse metabolite . Its functional parent is pentadecanoic acid . It is also related to or classified as sphingomyelin d18:1  . It is also related to or classified as sphingomyelin 33:1  .


The molecule <smiles>C[C@@H]1[C@@H](C)C(=O)OC1[C@H]1OC(=O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@]45C)[C@@H]2CC[C@@H]3[C@@H]1C</smiles> <smiles>C[C@@H]1[C@@H](C)C(=O)OC1[C@H]1OC(=O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@]45C)[C@@H]2CC[C@@H]3[C@@H]1C</smiles> is A withanolide that is 18,22:23,26-diepoxyergosta-1,4-diene substituted by oxo groups at positions 3, 18 and 26. It has been isolated from a Formosan soft coral Paraminabea acronocephala. It has the role of coral metabolite . It is also related to or classified as gamma-lactone  .  It is also related to or classified as enone  . It is also related to or classified as ergostanoid , withanolide .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with methanol. It has a role as a plant metabolite, a flavouring agent and a fragrance. It derives from a tetradecanoic acid.


The molecule <smiles>C1=CC=C(C=C1)CO</smiles> is an aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent. It has a role as a solvent, a metabolite, an antioxidant and a fragrance.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> is LSM-42509. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]([C@H](O)[C@@H]1OC(=O)[C@@H](C)[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H]([C@H](O)[C@@H]1OC(=O)[C@@H](C)[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C</smiles> is A withanolide that is the C-25 epimer of paraminabeolide D. It has been isolated from a Formosan soft coral Paraminabea acronocephala. It has the role of coral metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as ergostanoid , withanolide .


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an octanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . Its functional parent is octanoic acid . It is also related to or classified as glycophytoceramide .


The molecule <smiles>CCOCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl</smiles> is a carboxylic ester that is the resulting from the formal condensation of the carboxy group of 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid with the hydroxy group of 2-ethoxyethanol. It is an aromatic ether, an organochlorine compound, an organofluorine compound, a member of pyridines and a carboxylic ester. It derives from a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid and a 2-ethoxyethanol.


The molecule <smiles>[O-][N+](=O)c1ccc(cc1)[N+]#N</smiles> <smiles>[O-][N+](=O)c1ccc(cc1)[N+]#N</smiles> is the aromatic diazonium ion formed from diazotisation of the amino group in 4-nitroaniline. It is also related to or classified as aromatic diazonium ion .


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)S(=O)(=O)C</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)S(=O)(=O)C</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)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]([C@H](O)[C@@H]1OC(=O)[C@H](C)[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H]([C@H](O)[C@@H]1OC(=O)[C@H](C)[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C</smiles> is A withanolide that is 23,26-epoxyergosta-1,4-diene substituted by a hydroxy group at position 22 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It has the role of coral metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as ergostanoid , withanolide .


The molecule <smiles>CC(C)(C[C@H](C(=O)O)N)O</smiles> is the D-enantiomer of 4-hydroxyleucine. It is a 4-hydroxyleucine and a D-leucine derivative. It is an enantiomer of a 4-hydroxy-L-leucine.


The molecule <smiles>[O-][N+](=O)c1cccc(c1)[N+]#N</smiles> <smiles>[O-][N+](=O)c1cccc(c1)[N+]#N</smiles> is the aromatic diazonium ion formed from diazotisation of the amino group in 3-nitroaniline. It is also related to or classified as aromatic diazonium ion .


The molecule <smiles>C[C@H]([C@H](O)[C@@H]1OC(=O)[C@H](C)[C@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12COC(C)=O</smiles> <smiles>C[C@H]([C@H](O)[C@@H]1OC(=O)[C@H](C)[C@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12COC(C)=O</smiles> is A withanolide that is 23,26-epoxyergosta-1,4-diene substituted by an acetyloxy group at position 18, a hydroxy group at position 22 and oxo groups at positions 3 and 26.  Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It has the role of coral metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as acetate ester  .    It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as steroid ester , ergostanoid , withanolide .


The molecule <smiles>COC1=CC=C(C=C1)C2CC(=O)C3=CC=CC=C3O2</smiles> is the parent member of the class of 4'-methoxyflavanones that is flavanone which is substituted by a methoxy group at the 4'-position.


The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1</smiles> <smiles>O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1</smiles> is A a gallocatechin that has (2S,3R)-configuration. It has the role of antioxidant . It has the role of metabolite . It has the role of radical scavenger . It is also related to or classified as gallocatechin .


The molecule <smiles>[O-][N+](=O)c1ccccc1[N+]#N</smiles> <smiles>[O-][N+](=O)c1ccccc1[N+]#N</smiles> is the aromatic diazonium ion formed from diazotisation of the amino group in 2-nitroaniline. It has the role of hapten . It is also related to or classified as aromatic diazonium ion .


The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12COC(C)=O)[C@H]1C[C@H](C)[C@H](C)C(=O)O1</smiles> <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12COC(C)=O)[C@H]1C[C@H](C)[C@H](C)C(=O)O1</smiles> is A withanolide that is 22,26-epoxyergosta-1,4-diene substituted by an acetyloxy group at position 18 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It has the role of coral metabolite . It is also related to or classified as delta-lactone  . It is also related to or classified as acetate ester  .    It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as steroid ester , ergostanoid , withanolide .


The molecule <smiles>C1[C@H]2[C@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> <smiles>C1[C@H]2[C@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6R,7R,8R)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C1CC(CNC1)C(=O)O</smiles> is a piperidinemonocarboxylic acid that is piperidine in which one of the hydrogens at position 3 is substituted by a carboxylic acid group. It is a piperidinemonocarboxylic acid and a beta-amino acid.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4</smiles> is N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N#[N+]c1ccccc1</smiles> <smiles>N#[N+]c1ccccc1</smiles> is the aromatic diazonium ion formed from diazotisation of aniline. It has the role of hapten . It is also related to or classified as aromatic diazonium ion .


The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C=O)[C@H]1CC(C)=C(C)C(=O)O1</smiles> <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C=O)[C@H]1CC(C)=C(C)C(=O)O1</smiles> is A withanolide that is 22,26-epoxyergosta-1,4,24-triene-18-al substituted by oxo groups at positions 3 and 26. Isolated from a Formosan soft coral, Paraminabea acronocephala, it exhibits cytotoxic activity. It has the role of antineoplastic agent . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It has the role of coral metabolite .  It is also related to or classified as delta-lactone  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as steroid aldehyde , ergostanoid , withanolide .


The molecule <smiles>C1=CC=C(C=C1)COC(=O)CC(=O)O</smiles> is a dicarboxylic acid monoester obtained by the formal condensation of one of the carboxy groups of malonic acid with benzyl alcohol. It has a role as a human urinary metabolite. It is a dicarboxylic acid monoester and a benzyl ester. It derives from a malonic acid and a benzyl alcohol.


The molecule <smiles>COc1cc(C)c2c(OC)cc(=O)oc2c1-c1c(O)cc(C)c2c(OC)cc(=O)oc12</smiles> <smiles>COc1cc(C)c2c(OC)cc(=O)oc2c1-c1c(O)cc(C)c2c(OC)cc(=O)oc12</smiles> is A member of the class of 8,8'-bicoumarins that is kotanin in which the methoxy group at position 7 is replaced by a hydroxy group. A fungal metabolite, its isolation from Aspergillus clavatus was first reported in 1971. It has the role of metabolite . Its functional parent is orlandin . It is also related to or classified as 8,8'-bicoumarins .


The molecule <smiles>C1(CC(NC)(C)C)=CC=CC=C1.S(O)(O)(=O)=O.C1(CC(NC)(C)C)=CC=CC=C1</smiles> <smiles>C1(CC(NC)(C)C)=CC=CC=C1.S(O)(O)(=O)=O.C1(CC(NC)(C)C)=CC=CC=C1</smiles> is mephentermine sulfate. Its functional parent is mephentermine . It is also related to or classified as alkylammonium sulfate .


The molecule <smiles>CCCCCC1=CC(=C(C(=C1C(=O)O)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O</smiles> is a dihydroxybenzoic acid that is olivetolic acid in which the hydrogen at position 3 is substituted by a 3-p-mentha-1,8-dien-3-yl (limonene) group. It is a phytocannabinoid, a member of resorcinols, a polyketide and a dihydroxybenzoic acid. It derives from an olivetolic acid. It is a conjugate acid of a cannabidiolate.


The molecule <smiles>CCC(C)C1=C(C2=C(C3=C(C[C@@H]([C@H](C3=O)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)O[C@H]5C[C@H]([C@H]([C@H](O5)C)OC(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O)C(C(=O)C(C(C)O)O)OC)C=C2C=C1O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O[C@H]9C[C@H]([C@@H]([C@H](O9)C)O)O)O)O</smiles> is an aureolic acid that consists of tetrasaccharide and disaccharide moieties attached to the tricyclic aglycone. Isolated from Actinoplanes durhamensis, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a carbotricyclic compound, a dideoxyhexose derivative, a carbohydrate-containing antibiotic, an aureolic acid and an acetate ester.


The molecule <smiles>[Cl-].CC[NH+](CC)C(C)C(=O)c1ccccc1</smiles> <smiles>[Cl-].CC[NH+](CC)C(C)C(=O)c1ccccc1</smiles> is the hydrochloride salt of diethylpropion. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as an anoretic in the short term management of obesity. It has the role of appetite depressant . It is also related to or classified as hydrochloride .


The molecule <smiles>OC(=O)c1ccc(cc1)N=C=S</smiles> <smiles>OC(=O)c1ccc(cc1)N=C=S</smiles> is the isothiocyanate formed by substitution of an S=C=N- group at the para-position of benzoic acid. Its functional parent is benzoic acid . It is a conjugate acid of 4-isothiocyanatobenzoate . It is also related to or classified as isothiocyanate  .


The molecule <smiles>COc1cc(O)c2C(=O)O[C@@H](C)C\C=C/C(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1</smiles> <smiles>COc1cc(O)c2C(=O)O[C@@H](C)C\C=C/C(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1</smiles> is A macrolide that is the 7-oxo derivative of zeaenol (the 5Z stereoisomer). Isolated from Fungi, it exhibits cytotoxic, antibacterial and inhibitory activity against NF-kappaB. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of NF-kappaB inhibitor . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as macrolide  . It is also related to or classified as phenols  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as aromatic ether .


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]11CO[C@@]22C=C[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]2(C)C[C@@H]1O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]11CO[C@@]22C=C[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]2(C)C[C@@H]1O</smiles> is saikogenin E. It has the role of plant metabolite . It has the role of rat metabolite . It is also related to or classified as diol  . It is also related to or classified as bridged compound , cyclic ether , hexacyclic triterpenoid .


The molecule <smiles>CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C</smiles> is a 3-hydroxy steroid that is 5alpha-stigmastane which is substituted at the 3beta position by a hydroxy group. It has a role as an anticholesteremic drug and a plant metabolite. It is a 3-hydroxy steroid and a member of phytosterols. It derives from a hydride of a 5alpha-stigmastane.


The molecule <smiles>N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O</smiles> is the L-enantiomer of the sulfur-containing amino acid cystine. It has the role of EC 1.2.1.11 (aspartate-semialdehyde dehydrogenase) inhibitor . It has the role of flour treatment agent . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of L-cystine anion . It is also related to or classified as cystine  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-cysteine derivative .


The molecule <smiles>[O-]C(=O)c1ccc(cc1)N=C=S</smiles> <smiles>[O-]C(=O)c1ccc(cc1)N=C=S</smiles> is the benzoate anion formed by proton loss from the carboxy group of 4-isothiocyanatobenzoic acid. It is also related to or classified as benzoates .


The molecule <smiles>COc1cc(O)c2C(=O)O[C@@H](C)C\C=C\C(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1</smiles> <smiles>COc1cc(O)c2C(=O)O[C@@H](C)C\C=C\C(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1</smiles> is A  macrolide that is the 7-oxo derivative of zeaenol (the 5E stereoisomer). Isolated from Fungi, it exhibits cytotoxic,  antibacterial and inhibitory activity against NF-kappaB. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of NF-kappaB inhibitor . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as macrolide  . It is also related to or classified as phenols  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as aromatic ether .


The molecule <smiles>CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)C/C=C\\CCCC(=O)O)O</smiles> is a prostaglandins B. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin B2(1-).


The molecule <smiles>CCCCC[C@@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC[C@@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is A HPETE that is (5Z,8Z,11Z,13E,15R)-icosa-5,8,11,13-tetraenoic acid with the hydroperoxy group located at position 15 (the R-enantiomer). It is a conjugate acid of 15(R)-HPETE(1-) . It is also related to or classified as HPETE .


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


The molecule <smiles>COc1cc(O)c2C(=O)O[C@@H](C)C\C=C\[C@@H](O)[C@@H](O)[C@@H](O)C\C=C\c2c1</smiles> <smiles>COc1cc(O)c2C(=O)O[C@@H](C)C\C=C\[C@@H](O)[C@@H](O)[C@@H](O)C\C=C\c2c1</smiles> is A  macrolide that is a C-7 epimer of zeaenol. Isolated from Fungi, it exhibits inhibitory activity against NF-kappaB. It has the role of metabolite . It has the role of NF-kappaB inhibitor . It is also related to or classified as macrolide  . It is also related to or classified as phenols  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as aromatic ether .


The molecule <smiles>CN(C[C@H]1[C@@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C</smiles> <smiles>CN(C[C@H]1[C@@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C</smiles> is N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=CC(=O)O[C@@H](C1(C)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA; major species at pH 7.3. It is a conjugate base of a [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA.


The molecule <smiles>CC(CC(=O)C(=O)[O-])(C(=O)[O-])O</smiles> is the dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 4-hydroxy-4-methyl-2-oxoglutaric acid; major species at pH 7.3. It is a dicarboxylic acid dianion and an oxo carboxylic acid anion. It is a conjugate base of a 4-hydroxy-4-methyl-2-oxoglutaric acid.


The molecule <smiles>[Na+].N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O</smiles> <smiles>[Na+].N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O</smiles> is the sodium salt of L-thyroxine. It is used as replacement therapy in the treatment of hypothyroidism. It is also related to or classified as organic sodium salt .


The molecule <smiles>COc1cc(O)c2C(=O)O[C@@H](C)C\C=C\[C@H](O)[C@@H](O)[C@@H](O)C\C=C\c2c1</smiles> <smiles>COc1cc(O)c2C(=O)O[C@@H](C)C\C=C\[C@H](O)[C@@H](O)[C@@H](O)C\C=C\c2c1</smiles> is A macrolide that is a 14-memebered macrocycle fused to a 3-methoxyphenol ring. Isolated from Fungi and Cochliobolus lunatus, it exhibits antibacterial and inhibitory activity against NF-kappaB. It has the role of metabolite . It has the role of antibacterial agent . It has the role of NF-kappaB inhibitor . It is also related to or classified as macrolide  . It is also related to or classified as phenols  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as aromatic ether .


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)CC[C@@H](C(=O)O)N</smiles> is an L-glutamine derivative that is the amide obtained by formal condensation of the gamma-carboxy group of L-glutamic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-glutamine derivative. It is a conjugate acid of a N-(gamma-L-glutamyl)-2-naphthylamine(1-).


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


The molecule <smiles>[H]C(CCCC(O)=O)=CCCC([H])=CC([H])=CCC([H])=CCCCCC</smiles> <smiles>[H]C(CCCC(O)=O)=CCCC([H])=CC([H])=CCC([H])=CCCCCC</smiles> is any icosatetraenoic acid with the double bonds at positions 5, 9, 11 and 14. It is also related to or classified as icosatetraenoic acid  .


The molecule <smiles>C[C@H]1C\C=C/C(=O)[C@@H](O)[C@@H](O)C\C=C\c2cc(O)cc(O)c2C(=O)O1</smiles> <smiles>C[C@H]1C\C=C/C(=O)[C@@H](O)[C@@H](O)C\C=C\c2cc(O)cc(O)c2C(=O)O1</smiles> is A macrolide that is a 14-memebered macrocycle fused to a 1,3-dihydroxybenzene. Isolated from Fungi, it exhibits inhibitory activity against  NF-kappaB. It has the role of NF-kappaB inhibitor . It has the role of fungal metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as macrolide  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as resorcinols .


The molecule <smiles>C1=CC=C2C(=C1)C(OC2=O)O</smiles> is a 2-benzofuran having oxo and hydroxy groups at the 1- and 3-positions respectively. It is a member of 2-benzofurans and a carbon oxoacid.


The molecule <smiles>OS(=O)(=O)c1ccccc1</smiles> <smiles>OS(=O)(=O)c1ccccc1</smiles> is the simplest member of the class of a benzenesulfonic acids that consists of a benzene carrying a single sulfo group. It is a conjugate acid of benzenesulfonate . It is also related to or classified as benzenesulfonic acids .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups are both oleoyl. It is a conjugate acid of 1,2-dioleoyl-sn-glycero-3-phosphocholine . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine(1+)  .


The molecule <smiles>CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C</smiles> <smiles>CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C</smiles> is A steroid saponin that is sitosterol attached to a beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has bee isolated from Panax japonicus var. major and Breynia fruticosa. It has the role of plant metabolite . Its functional parent is sitosterol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as steroid saponin , monosaccharide derivative .


The molecule <smiles>CC1=CC(=O)N(O)C(CC2=CC=CC=C2)=C1</smiles> <smiles>CC1=CC(=O)N(O)C(CC2=CC=CC=C2)=C1</smiles> is A cyclic hydroxamic acid that is 1-hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by methyl and benzyl groups, respectively. It is a potent inhibitor of mutant isocitrate dehydrogenase 1 (Ki values of 190 nM against R132H mutant and 120 nM against R132C mutant). It has the role of EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor . It has the role of antineoplastic agent . It is also related to or classified as benzenes , cyclic hydroxamic acid , pyridone .


The molecule <smiles>COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)O</smiles> is a berberine alkaloid that is 5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline carrying hydroxy and methoxy substituents at positions 9 and 10 respectively. It has a role as an anti-obesity agent and a plant metabolite. It is an organic heteropentacyclic compound, a berberine alkaloid, an aromatic ether, a member of phenols and a tertiary amino compound.


The molecule <smiles>CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O</smiles> is conjugate base of 12(S)-HPETE arising from deprotonation of the carboxylic acid function. It has the role of human metabolite . It is also related to or classified as HPETE anion .


The molecule <smiles>CCCCCCCCCCCCCCCCCC[N+](CCOCCO)(CCOCCO)CCOCCO.OP(=O)(O)[O-]</smiles> is a quaternary ammonium salt in which a positively charged nitrogen is substituted by three (omega-hydroxy)poly(oxyethane-1,2-diyl)groups and one stearyl group, the counterion being phosphate. It is commonly used as a constituent of hairsprays. It has a role as a cosmetic and a surfactant. It is a quaternary ammonium salt and a phosphate salt.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C3C(OC=C(C3=O)C4=CC(OC)=C(OC)C=C4)=C(C(OC)=C2)C)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C3C(OC=C(C3=O)C4=CC(OC)=C(OC)C=C4)=C(C(OC)=C2)C)CO</smiles> is 3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]([C@H](CO)O)[C@H]([C@@H](CO)O)O)CO)O)O)O</smiles> is an amino tetrasaccharide that is 3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-galactitol in which the hydroxy groups at positions 3 and 4 of the acetaminoglucopyranosyl moiety has been glycosylated by D-galactopyranosyl and L-fucosyl groups, respectively. It is an amino tetrasaccharide and a member of acetamides.


The molecule <smiles>C[C@@H]1CC([C@@]23CC([C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C4=CC(=C(C=C4Br)Br)O)OC)C)OC(=O)C[C@@H](OC(=O)C[C@@]1(O3)O)[C@@H](C)O)(C)C</smiles> is a member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is carrying an additional bromo substituent on the benzene ring at the position ortho to the phenolic hydroxy group. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. It has a role as a cyanotoxin, a carcinogenic agent and a marine metabolite. It is a member of aplysiatoxins, a bromophenol, a cyclic hemiketal, an ether, an organic heterotricyclic compound, a secondary alcohol and a spiroketal.


The molecule <smiles>C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)CC(=O)NCCCCCC(=O)O</smiles> is a monocarboxylic acid amide, being a derivative of (3,5-dioxopyrazolidin-4-yl)acetamide substituted at nitrogen by a 5-carboxypentyl chain. It is a member of pyrazolidines and a monocarboxylic acid amide.


The molecule <smiles>C([C@H]([C@@H](C(=O)[O-])O)O)C(=O)C(=O)[O-]</smiles> is a hexaric acid anion obtained by deprotonation of the two carboxy groups of 3-deoxy-D-threo-hex-2-ulosaric acid; major species at pH 7.3. It is a conjugate base of a 3-deoxy-D-threo-hex-2-ulosaric acid.


The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCC(=O)O)O)O)O</smiles> is a member of the class of resolvins that is (6E,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 5 and 17 (the 4S,5R,17R-stereoisomer). It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid.


The molecule <smiles>OC(=O)CCCCCC#CCC#CCC#CCC#CCC#CCC</smiles> <smiles>OC(=O)CCCCCC#CCC#CCC#CCC#CCC#CCC</smiles> is 7,10,13,16,19-Docosapentaynoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CC(=O)CBr</smiles> is an alpha-bromoketone that is acetone in which one of the hydrogens is replaced by a bromine atom. A poweful lachrymator, it was formerly used as a chemical weapon. It has a role as a lachrymator. It derives from an acetone.


The molecule <smiles>CC(=O)CCC1COC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O</smiles> is the tetracyclic anthrafuran form of versicolorone. It is an anthrafuran, a versicolorone and a member of p-quinones.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a straight-chain saturated fatty acid anion that is the conjugate base of tetracosanoic acid (lignoceric acid), formed by deprotonation of the carboxy group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 24:0 and a 2-saturated fatty acid anion. It is a conjugate base of a tetracosanoic acid.


The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](/C=C\\CCCC(=O)O)O)O</smiles> is a member of the class of resolvins that is (5Z,8E,10Z,13Z,15Z,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 7 and 17 (the 7S,17R-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a diol and a hydroxy polyunsaturated fatty acid.


The molecule <smiles>C1=CC=C2C(=C1)C=CC(=N2)C3C(=O)C4=CC=CC=C4C3=O</smiles> is a quinoline derivative with a 1,3-dioxoindan-2-yl substituent at C-2. It has a role as a dye. It is a member of quinolines, a beta-diketone and an aromatic ketone.


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]5([C@@H]3O[C@]6([C@@]5([C@@H]7C[C@H]6[C@]8(C=CO[C@H]8O7)O)O)C)C)(C(=O)OC)OC)C(=O)OC)OC(=O)C</smiles> is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is a limonoid, an acetate ester, an ether and a methyl ester. It derives from a tiglic acid.


The molecule <smiles>C(CO)[NH3+]</smiles> is a primary aliphatic ammonium ion that is the conjugate acid of ethanolamine arising from protonation of the primary amino function. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of an ethanolamine.


The molecule <smiles>C1=CC=C(C(=C1)/C=C/C(=O)O)C(F)(F)F</smiles> is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the ortho-position. It is a member of cinnamic acids and a member of (trifluoromethyl)benzenes. It derives from a trans-cinnamic acid.


The molecule <smiles>CCC[C@@H](C(=O)[O-])[NH2+][C@H](C)C(=O)[O-]</smiles> is conjugate base of (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It is a conjugate base of a (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It is a tautomer of a (2S)-2-[(R)-1-carboxyethylamino]pentanoate.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4=CNC5=CC=CC=C54)O</smiles> is an acyl-CoA(4-) that is the tetraanion of indol-3-ylacetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of an indol-3-ylacetyl-CoA.


The molecule <smiles>C(C(=O)O)[C@](CP(=O)(O)O)(C(=O)O)O</smiles> is a dicarboxylic acid that is succinic acid in which the methylene hydrogens at position 2 have been replaced by phosphonomethyl and hydroxy groups (the R-enantiomer). It is a dicarboxylic acid, a hydroxy carboxylic acid, a tertiary alcohol and a member of phosphonic acids. It derives from a succinic acid. It is a conjugate acid of a (R)-2-(phosphonomethyl)malate(3-).


The molecule <smiles>CS(=O)(=O)C1=CC=C(C=C1)[C@H]([C@@H](CF)NC(=O)C(Cl)Cl)O</smiles> is a carboxamide that is the N-dichloroacetyl derivative of (1R,2S)-2-amino-3-fluoro-1-[4-(methanesulfonyl)phenyl]propan-1-ol. A synthetic veterinary antibiotic that is used for treatment of bovine respiratory disease and foot rot; also used in aquaculture. It has a role as an antimicrobial agent. It is a sulfone, a secondary alcohol, an organofluorine compound, an organochlorine compound and a secondary carboxamide. It derives from a dichloroacetic acid.


The molecule <smiles>C1=CC(=CC=C1[C@H]2[C@@H](C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)[C@H]7[C@@H](C8=C(C=C(C=C8O)O)[C@@H]9[C@H](OC1=CC(=CC7=C91)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O</smiles> is a stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is an organic heterotetracyclic compound, a cyclic ether, a polyphenol and a stilbenoid.


The molecule <smiles>CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC</smiles> is a member of the class of aminopyrimidines that is 4-(1-methylindol-3-yl)pyrimidin-2-amine in which one of the amino hydrogens is replaced by a 2-methoxy-4-[2-(dimethylamino)ethyl](methyl)amino-5-acrylamidophenyl group. Used (as the mesylate salt) for treatment of EGFR T790M mutation positive non-small cell lung cancer. It has a role as an antineoplastic agent and an epidermal growth factor receptor antagonist. It is a member of indoles, an aminopyrimidine, a biaryl, a secondary amino compound, a tertiary amino compound, a monomethoxybenzene, a member of acrylamides, a substituted aniline and a secondary carboxamide. It is a conjugate base of an osimertinib(1+).


The molecule <smiles>CCC(C(O)=O)C(O)=O</smiles> <smiles>CCC(C(O)=O)C(O)=O</smiles> is A dicarboxylic acid obtained by substitution of one of the methylene hydrogens of malonic acid by an ethyl group. It has the role of human metabolite . Its functional parent is malonic acid . It is a conjugate acid of ethylmalonate . It is a conjugate acid of ethylmalonate(2-) . It is also related to or classified as dicarboxylic fatty acid , dicarboxylic acid .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-CoA(4-).


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)O)[C@H](C(=O)NCCC(=O)NCCS)O</smiles> is an organophosphate oxoanion that is the hexaanion formed from 2'-(5-triphosphoribosyl)-3'-dephospho-CoA by global loss of protons from the di- and tri-phospho groups. It is a conjugate base of a 2'-(5-triphosphoribosyl)-3'-dephospho-CoA.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-mannopyranose joined in sequence by a (1->2) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-mannose and a N-acetyl-beta-D-glucosamine.


The molecule <smiles>C(/C=[N+](/O)\\[O-])C(=O)O</smiles> is an aci-nitro compound resulting from the tautomerisation of the nitro group of 3-nitropropanoic acid. It is a conjugate acid of a 3-(dioxido-lambda(5)-azanylidene)propanoate(2-) and a 3-aci-nitropropanoate. It is a tautomer of a 3-nitropropanoic acid.


The molecule <smiles>C([C@H]([C@H](C(=O)O)O)O)O</smiles> is an erythronic acid in which the stereocentres at positions 2 and 3 both have R-configuration (the D-enantiomer). It is a conjugate acid of a D-erythronate. It is an enantiomer of a L-erythronic acid.


The molecule <smiles>CC(C)(C)OC(=O)CC[C@]1([C@@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3)C(=O)N4CCCCC4</smiles> is an organonitrogen compound, an organooxygen compound and a tert-butyl ester. It derives from an alpha-amino acid.


The molecule <smiles>COC(=O)CN</smiles> is a glycinyl ester obtained by the formal condensation of the carboxy group of glycine with methanol. It has a role as a metabolite.


The molecule <smiles>C(CNC(=O)CCC)(=O)O</smiles> <smiles>C(CNC(=O)CCC)(=O)O</smiles> is A N-acylglycine obtained by formal condensation of the carboxy group of butyric acid with the amino group of glycine. It has the role of human urinary metabolite . Its functional parent is butyric acid . It is a conjugate acid of butyrylglycinate . It is also related to or classified as N-acylglycine  .


The molecule <smiles>C1CN(CCN1CC/C=C\\2/C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO</smiles> is a thioxanthene derivative having a chloro substituent at the 2-position and an alkylidene group at the 10-position with undefined double bond stereochemistry. It has a role as a H1-receptor antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist and a first generation antipsychotic. It is a N-alkylpiperazine, a primary alcohol and a member of thioxanthenes.


The molecule <smiles>OC(=O)c1cccnc1C(O)=O</smiles> <smiles>OC(=O)c1cccnc1C(O)=O</smiles> is A pyridinedicarboxylic acid that is pyridine substituted by carboxy groups at positions 2 and 3. It is a metabolite of tryptophan. It has the role of NMDA receptor agonist . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of quinolinate . It is a conjugate acid of quinolinate(1-) . It is also related to or classified as pyridinedicarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Cl-]</smiles> is a pyridinium salt that has N-hexadecylpyridinium as the cation and chloride as the anion. It has antiseptic properties and is used in solutions or lozenges for the treatment of minor infections of the mouth and throat. It has a role as an antiseptic drug and a surfactant. It is a chloride salt and an organic chloride salt. It contains a cetylpyridinium.


The molecule <smiles>CCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a 3-hydroxy-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyoctanoic acid. It is a 3-hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 3-hydroxyoctanoic acid. It is a conjugate acid of a 3-hydroxyoctanoyl-CoA(4-).


The molecule <smiles>CC[C@H](C)[C@H]1C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N2CCCC[C@H]2C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N(C(C(=O)N1C)[C@@H](C)CC)C)CC(=O)O)C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)OC)C(C)C)C</smiles> is a cyclodepsipeptide constructed from Pip, MeVal, Val, MeAsp, MeIle, MeIle, Gly, MeVal, Tyr(Me) and D-Lac residues. It has a role as a fungal metabolite. It is a cyclodepsipeptide and a macrocycle.


The molecule <smiles>C[C@@H]1C(=O)CC[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O</smiles> is a pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-dehydro-2,3,6-trideoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose(2-).


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (18R)-18-hydroxynonadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (18R)-18-hydroxynonadecanoic acid. It is a conjugate acid of an ascr#34(1-).


The molecule <smiles>C(CNC(=O)CC)(=O)O</smiles> <smiles>C(CNC(=O)CC)(=O)O</smiles> is A N-acylglycine obtained by formal condensation of the carboxy group of propionic acid with the amino group of glycine. It has the role of human urinary metabolite . Its functional parent is propionic acid . It is a conjugate acid of propionylglycinate . It is also related to or classified as N-acylglycine  .


The molecule <smiles>C1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a flavanone glycoside that is (+)-taxifolin substituted by an alpha-D-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-D-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an alpha-D-arabinopyranose and a (+)-taxifolin.


The molecule <smiles>CC(C)(C1=CC=C(C=C1)OC)O</smiles> is a tertiary alcohol that is propan-2-ol substituted by a 4-methoxyphenyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a monomethoxybenzene and a tertiary alcohol.


The molecule <smiles>CC(C)NC(=O)NS(=O)(=O)C1=C(C=CN=C1)NC2=CC=CC(=C2)CO</smiles> is an aromatic primary alcohol resulting from the hydroxylation of the 3'-methyl group of the phenyl ring of torasemide. It is a metabolite of torasemide. It has a role as a drug metabolite and a human xenobiotic metabolite. It is a N-sulfonylurea, an aminopyridine, a secondary amino compound and an aromatic primary alcohol. It derives from a torasemide.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and (8Z,11Z,14Z)-eicosatrienoyl group respectively. It has a role as a mouse metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid and an octadecanoic acid.


The molecule <smiles>C([C@@H]1[C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O</smiles> is a glycosylglucose consisting of beta-D-xylofuranose and beta-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from a beta-D-xylofuranose and a beta-D-glucose.


The molecule <smiles>CC/C=C\\CC1C(C=CC1=O)CCCCCCCC(=O)OC[C@H](CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)OC(=O)CCCCCCCC3C=CC(=O)C3C/C=C\\CC</smiles> is an arabidopside in which the glyceride moiety is acylated by cis-12-oxophytodienoyl groups at positions 1 and 2, and in which the and in which the carbohydrate moiety is a beta-D-galactopyranosyl group. The cyclopentenone moiety of both acyl groups is cis-disubstituted. It is an arabidopside, a beta-D-galactoside, a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol and a diester.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H](CO)[C@H]([C@H](COP(=O)(O)O)O)O)CO)O)O</smiles> is a disaccharide phosphate consisting of 2-O-(N-acetyl-beta-D-glucosaminyl)ribitol phosphorylated at O-1 of the ribitol residue; a 5-phosphate beta-WTA (Staphylococcus aureus Wall Teichoic Acid) analogue. It is an amino disaccharide and a disaccharide phosphate.


The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C)COC(=O)C)O</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a cyclic terpene ketone, a diol, a pentacyclic triterpenoid and an acetate ester.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having twenty-two prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.


The molecule <smiles>O1C(OC2=C3C(OC(=O)C=C3C4=CC=CC=C4)=C5C(OC(C=C5)(C)C)=C2)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC2=C3C(OC(=O)C=C3C4=CC=CC=C4)=C5C(OC(C=C5)(C)C)=C2)C(O)C(O)C(O)C1C(O)=O</smiles> is 6-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H-pyrano[2,3-f]chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C=3OC(CC(=O)C3C(O)=C2)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4)CC=C(C)C)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C=3OC(CC(=O)C3C(O)=C2)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4)CC=C(C)C)CO</smiles> is Flavaprenin 7,4'-diglucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)O)CO)O)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O</smiles> is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-galactosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4), to the galactosyl residue at the non-reducing end of which is attached a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit via a (1->3) linkage, with all repeating units being linked (1->6). Desialylated capsular polysaccharide of Streptococcus suis serotype 14.


The molecule <smiles>CC(C)N(C1=CC=CC=C1)C(=O)CS(=O)(=O)O</smiles> is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a phenyl(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide propachlor. It has a role as a marine xenobiotic metabolite. It is an anilide and an organosulfonic acid.


The molecule <smiles>C1=CC=C(C=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2</smiles> is a member of the class of N-(2-naphthyl)carboxamides that is 5-carbamimidamido-N-(naphthalen-2-yl)pentanamide in which one of the hydrogens at position 2 has been replaced by a benzamido group. It is a member of benzamides, a N-(2-naphthyl)carboxamide and an arginine derivative.


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)[O-])NC=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-formyl-L-phenylalanine. It is a conjugate base of a N-formyl-L-phenylalanine.


The molecule <smiles>CCCCCC(=O)/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 15-oxo-HETE-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 15-oxo-ETE-CoA.


The molecule <smiles>CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=C4C=CC(=[N+](C)C)C=C4OC5=C3C=CC(=C5)N(C)C)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C.[Br-]</smiles> is an organic bromide salt and a xanthene dye. It has a role as a fluorochrome. It contains a rhod-2(1+).


The molecule <smiles>CCCCCCCCCCC/C=C\\CCCCC(=O)O</smiles> is the cis-isomer of octadec-6-enoic acid, a long-chain fatty acid. It has a role as a plant metabolite. It is a conjugate acid of a petroselinate.


The molecule <smiles>C[C@@H](C(=O)O)NC(=O)CCCP(=O)(O)OC1=CC=C(C=C1)[N+](=O)[O-]</smiles> is an N-[4-(4-nitrophenylphospho)butanoyl]alanine that has S at the chiral carbon. It has a role as an epitope. It is a N-[4-(4-nitrophenylphospho)butanoyl]alanine and a N-acyl-L-alanine. It is an enantiomer of a N-[4-(4-nitrophenylphospho)butanoyl]-D-alanine.


The molecule <smiles>OC(=O)CCCCN(Cc1ccc(cc1)[N+]([O-])=O)CP(O)(O)=O</smiles> <smiles>OC(=O)CCCCN(Cc1ccc(cc1)[N+]([O-])=O)CP(O)(O)=O</smiles> is A C-nitro compound that is the N-(4-nitrobenzyl),N-phosphonomethyl derivative of 5-aminovaleric acid. It has the role of epitope . Its functional parent is valeric acid . It is also related to or classified as monocarboxylic acid , phosphonic acids , C-nitro compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)O</smiles> is a very long-chain fatty acid that is hexacosanoic acid carrying a beta-oxo substituent. It is a very long-chain fatty acid and a 3-oxo fatty acid. It derives from a hexacosanoic acid.


The molecule <smiles>CC(=O)NCC([O-])=O</smiles> <smiles>CC(=O)NCC([O-])=O</smiles> is an N-acylglycinate arising from deprotonation of the carboxy group of N-acetylglycine; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as N-acylglycinate  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>C1=CC=C(C=C1)C[C@H](C(=O)O)N</smiles> is the D-enantiomer of phenylalanine. It is a phenylalanine and a D-alpha-amino acid. It is a conjugate base of a D-phenylalaninium. It is a conjugate acid of a D-phenylalaninate. It is an enantiomer of a L-phenylalanine. It is a tautomer of a D-phenylalanine zwitterion.


The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(O)=O</smiles> <smiles>C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(O)=O</smiles> is A cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1 and 7 by beta-D-glucosyloxy and methyl groups respectively (the 1S,4aS,7S,7aR-diatereomer). It has the role of plant metabolite . Its functional parent is 7-deoxyloganetic acid . It is a conjugate acid of 7-deoxyloganate . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as cyclopentapyran , iridoid monoterpenoid , monosaccharide derivative , monoterpene glycoside , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8</smiles> is an oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, D-tryptophyl, leucyl, arginyl, prolyl and glycinamide residues joined in sequence. It is an agonist analogue of gonadotropin-releasing hormone. It has a role as a gonadotropin releasing hormone agonist, an antineoplastic agent and a contraceptive drug.


The molecule <smiles>C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)[O-])O)C(=O)C=C(O2)C(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of cromoglycic acid. It has a role as an anti-asthmatic drug and a drug allergen. It contains a cromoglycate(2-).


The molecule <smiles>CC1([C@H](CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C</smiles> is an organic heterotricyclic compound that is 7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one substituted by a beta-hydroxy group at position 7 and two methyl groups at position 8. It is isolated from the roots of Angelica gigas and has been found to possess significant inhibitory activity against acetylcholinesterase enzyme (EC 3.1.1.7). It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antineoplastic agent, an analgesic and a metabolite. It is an organic heterotricyclic compound, a delta-lactone, a secondary alcohol and a cyclic ether.


The molecule <smiles>CN1CCC[C@H]1C(=O)O</smiles> is an L-proline derivative obtained by replacement of the amino hydrogen by a methyl group. It has a role as a plant metabolite and a human metabolite. It is a L-proline derivative and a tertiary amino compound. It is a tautomer of a N-methylproline zwitterion.


The molecule <smiles>CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=C3C=CC(=C6)O)C1</smiles> is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, an organic heterohexacyclic compound, a member of phenols, a tertiary amino compound and a monoterpenoid indole alkaloid.


The molecule <smiles>C(CCC(=O)O)CCN</smiles> is an epsilon-amino acid comprising hexanoic acid carrying an amino substituent at position C-6. Used to control postoperative bleeding, and to treat overdose effects of the thrombolytic agents streptokinase and tissue plasminogen activator. It has a role as an antifibrinolytic drug, a hematologic agent and a metabolite. It is an epsilon-amino acid and an omega-amino fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 6-aminohexanoate. It is a tautomer of a 6-aminohexanoic acid zwitterion.


The molecule <smiles>CCCCCCC(C/C=C\\CCCCCCCC(=O)[O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (9Z)-12-(phosphonooxy)octadecenoic acid; major species at pH 7.3. It is a conjugate base of a (9Z)-12-(phosphonooxy)octadecenoic acid.


The molecule <smiles>CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide consisting of pyrimidine with a methyl substituent at the 4-position and a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent and a drug allergen. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.


The molecule <smiles>OC(CCCCCCC(O)=O)CC(O)=O</smiles> <smiles>OC(CCCCCCC(O)=O)CC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is decanedioic (sebacic) acid carrying a hydroxy substituent at position 3. It has the role of human urinary metabolite . Its functional parent is sebacic acid . It is a conjugate acid of 3-hydroxysebacate . It is a conjugate acid of 3-hydroxysebacate(2-) . It is also related to or classified as dicarboxylic fatty acid , alpha,omega-dicarboxylic acid , 3-hydroxy carboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of myristic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a coenzyme A and a tetradecanoic acid. It is a conjugate acid of a myristoyl-CoA(4-).


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])[O-])[NH3+])O</smiles> is the anion resulting from the addition of a proton to the amino group and the removal of the two acidic protons from the phosphate group of sphinganine 1-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a sphinganine 1-phosphate.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of 3-oxotetradecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxotetradecanedioyl-CoA.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)O)O)O</smiles> is a glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-xylopyranosyl derivative. It is a glycoside and a glycosylmannose. It derives from a beta-D-xylose.


The molecule <smiles>C12=C(C(=C(C(=C1O)O)S(=O)(=O)[O-])O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)S(=O)(=O)[O-])O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid. It is a conjugate base of a 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2O)CO)O)O)O)O)O</smiles> is a glycosylgalactose consisting of alpha-L-fucopyranose and alpha-D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-galactose.


The molecule <smiles>CC(=O)CC=C</smiles> is a methyl ketone that is pent-1-ene substituted by an oxo group at position 4. It has a role as a metabolite. It is a methyl ketone and an olefinic compound.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O)O)O</smiles> is a trisaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 17:0 in which the acyl group at position 1 is 1-heptadecanoyl and the hydroxy group at position 2 is unsubstituted. It derives from a heptadecanoic acid.


The molecule <smiles>CCCCCCCCCCCCCCC[C@H](CC1(CCC2(O1)C=CC(=O)C=C2)OC)O</smiles> is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-dien-8-one substituted by a (2R)-2-hydroxyheptadecyl moiety and a methoxy group at position 2. It is isolated from the leaves of Amomum aculeatum and exhibits anticancerous efficacy against human lung carcinoma, hormone-dependent human prostate carcinoma and human breast carcinoma. It has a role as an antineoplastic agent and a plant metabolite. It is an oxaspiro compound, a cyclic ketal, an enone and a secondary alcohol.


The molecule <smiles>C/C=C\\1/C=[N+]2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(COC(=O)C)C(=O)OC</smiles> is an organic cation which is an intermediate in the biosynthetic pathway leading to the synthesis of the monoterpenoid indole alkaloids, catharanthine and tabersonine. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound, an organic cation and an acetate ester.


The molecule <smiles>CC(=O)C12N\C(=C/C3=NC(Cc4[nH]c(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O</smiles> <smiles>CC(=O)C12N\C(=C/C3=NC(Cc4[nH]c(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O</smiles> is octaanionic form of precorrin-4 arising from global deprotonation of the carboxy groups; major species at pH 7.3. It is also related to or classified as precorrin carboxylic acid anion .


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


The molecule <smiles>CC1=C(C=C)\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC([O-])=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C</smiles> <smiles>CC1=C(C=C)\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC([O-])=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C</smiles> is A dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of mono(glucosyluronic acid)bilirubin; major species at pH 7.3. It has the role of human metabolite . 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>CC(CCC(=O)O)CC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is adipic acid substituted with a methyl group at position C-3. It has a role as a human urinary metabolite. It derives from an adipic acid. It is a conjugate acid of a 3-methyladipate(2-) and a 3-methyladipate.


The molecule <smiles>CC(=CCC/C(=C/COC(=O)C)/C)C</smiles> is a monoterpenoid that is the acetate ester derivative of geraniol. It has a role as a plant metabolite. It is an acetate ester and a monoterpenoid. It derives from a geraniol.


The molecule <smiles>C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O</smiles> is the open-chain form of D-fructose. It is a keto-fructose and a D-fructose. It is an enantiomer of a keto-L-fructose.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N.OS(=O)(=O)O</smiles> is an aminoglycoside sulfate salt resulting from the treatment of paromomycin with sulfuric acid. A broad-spectrum antibiotic, it is used for the treatment of acute and chronic intestinal protozoal infections, but is not effective for extraintestinal protozoal infections. It is also used as a therapeutic against visceral leishmaniasis. It has a role as an antibacterial drug, an antiprotozoal drug, an anthelminthic drug and an antiparasitic agent. It derives from a paromomycin.


The molecule <smiles>C1COC2=C(O1)C=CC(=C2)C=O</smiles> is a heteroarenecarbaldehyde in which a formyl group is located at position 6 of 2,3-dihydro-1,4-benzodioxine. It is a heteroarenecarbaldehyde and a benzodioxine.


The molecule <smiles>CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=CC(=C(C=C36)OC)OC)C1</smiles> is a monoterpenoid indole alkaloid with formula C24H28N2O3, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, an aromatic ether, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound and a tertiary amino compound.


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is A nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of GMP. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as nucleoside 5'-monophosphate(2-)  .


The molecule <smiles>C1=CC=C(C=C1)CC2=CC(=O)C(=CN2)C(=O)N</smiles> is a member of the class of 4-pyridones that is 4-pyridone in which the hydrogens at positions 3 and 6 have been replaced by aminocarbonyl and benzyl groups, respectively. It has been isolated from the Cynodon dactylon-associated endophytic fungus Cladosporium herbarum IFB-E002 and from a sponge-derived Aspergillus niger. It has a role as an Aspergillus metabolite. It is a member of 4-pyridones, a monocarboxylic acid amide and an alkaloid.


The molecule <smiles>CCCCCCCCCC(C(C(=O)O)O)O</smiles> is a dihydroxy monocarboxylic acid that is dodecanoic acid (lauric acid) in which a hydrogen at position 2 and a hydrogen at position 3 have each been replaced by a hydroxy group. It is a dihydroxy monocarboxylic acid and a medium-chain fatty acid. It is a conjugate acid of a 2,3-dihydroxydodecanoate.


The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=C5)C)C)CO</smiles> is a steroid lactone that is a 4-norwithanolide with a 2,5-dien-1-one system isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone and a steroid lactone.


The molecule <smiles>[O-]P([O-])(=O)OCC(=O)Cc1c[nH]cn1</smiles> <smiles>[O-]P([O-])(=O)OCC(=O)Cc1c[nH]cn1</smiles> is dianion of 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C</smiles> is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 2 and 3 and a carboxy group at position 28 (the 2alpha,3beta stereoisomer). It is isolated from Olea europaea and Salvia canariensis and exhibits anti-inflammatory, antioxidant and antineoplastic activity. It has a role as an antioxidant, an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from a hydride of an oleanane.


The molecule <smiles>CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O)OC</smiles> is a macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups. It has a role as a bacterial metabolite. It is an aldehyde, a disaccharide derivative, an enone, a macrolide antibiotic, a monosaccharide derivative and a leucomycin. It derives from a tylactone. It is a conjugate base of a macrocin(1+).


The molecule <smiles>CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O</smiles> is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the exocylic amino hydrogens on the purine fragment are replaced by methyl groups. It is a 3',5'-cyclic purine nucleotide, a nucleoside 3',5'-cyclic phosphate and a tertiary amino compound. It derives from a hydride of a 3',5'-cyclic AMP.


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O</smiles> is a C-glycosyl compound that is luteolin substituted at positions 6 and 8 by alpha-L-arabinopyranosyl and beta-D-glucosyl residues respectively. It has a role as a metabolite. It is a tetrahydroxyflavone and a C-glycosyl compound. It derives from a luteolin.


The molecule <smiles>C=CCC1=CC=CC=C1O</smiles> is a member of the class of phenols that is phenol carrying an allyl group at position 2. It has a role as an antifungal agrochemical.


The molecule <smiles>CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1</smiles> <smiles>CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1</smiles> is A carboxylic ester resulting from the formal condensation between 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid and the alcoholic hydroxy group of hydroxy(3-phenoxyphenyl)acetonitrile. It has the role of agrochemical . It has the role of molluscicide . It has the role of pyrethroid ester insecticide . It has the role of pyrethroid ester acaricide . Its functional parent is 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid . It is also related to or classified as nitrile  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as aromatic ether , cyclopropanecarboxylate ester .


The molecule <smiles>C[C@@]1(C[C@@]2([C@@H](CC(=O)O2)OO1)C)CCCCCC/C=C/C=C/C3=CC=CC=C3</smiles> is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.


The molecule <smiles>CC(=O)O[C@@H]1CC[C@]2([C@](C1(C)C)(CC[C@@]3([C@@]2(CC4=C(O3)C=C(OC4=O)C5=CC=C(C=C5)OC)O)C)O)C</smiles> is an organic heterotetracyclic compound that is 4,4,6a,12b-tetramethyl-11-oxo-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-3-yl acetate substituted by hydroxy groups at positions 4a and 12a and by a 4-methoxyphenyl group at position 9 (the 3R,4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is an organic heterotetracyclic compound, an aromatic ether, a tertiary alcohol, a cyclic ketone, a delta-lactone and an acetate ester.


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of asiatic acid with beta,23alpha-trihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin, a monosaccharide derivative, a beta-D-glucoside and a carboxylic ester. It derives from an asiatic acid. It derives from a hydride of an ursane.


The molecule <smiles>C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)C[C@H]9[C@H](C[C@H](C1=C)O2)O[C@@H]([C@@H]9OC)C[C@@H](CN)O.CS(=O)(=O)O</smiles> is a methanesulfonate salt obtained by reaction of eribulin with one equivalent of methanesulfonic acid. A fully synthetic macrocyclic ketone analogue of marine sponge natural products. Inhibits growth phase of microtubules via tubulin-based antimitotic mechanism, which leads to G2/M cell-cycle block, disruption of mitotic spindles, and, ultimately, apoptotic cell death after prolonged mitotic blockage. It has a role as an antineoplastic agent and a microtubule-destabilising agent. It contains an eribulin(1+).


The molecule <smiles>C1=CC=C(C(=C1)/C=C\\C(=O)O)[O-]</smiles> is a 2-coumarate that is the conjugate base of cis-2-coumaric acid. It is a conjugate base of a cis-2-coumaric acid.


The molecule <smiles>CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C</smiles> <smiles>CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C</smiles> is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8, and the nitrogens at positions 1, 3, and 7 are substituted by methyl groups. It is a metabolite of caffeine. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It has the role of human blood serum metabolite . It is a conjugate acid of 1,3,7-trimethylurate . It is also related to or classified as oxopurine .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)[O-])O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O)O)O)O)O)O</smiles> is a phenolate anion obtained by deprotonation of the 5- and 7-hydroxy groups of cyanidin 3-O-[6-O-(6-O-4-hydroxycinnamoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside]. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactoside}.


The molecule <smiles>c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c41</smiles> <smiles>c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c41</smiles> is C60 fullerene. It has the role of geroprotector . It is also related to or classified as fullerene  .


The molecule <smiles>C1=CC=C(C=C1)NC(=S)N</smiles> is a member of the class of thioureas that is thiourea in which one of the hydrogens is replaced by a phenyl group. Depending on their genetic makeup, humans find it either very bitter-tasting or tasteless. This unusual property resulted in N-phenylthiourea being used in paternity testing prior to the advent of DNA testing. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor. It derives from a thiourea.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as capryl (decanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It derives from a decanoic acid, a linoleic acid and a hexadecanoic acid. It is a conjugate acid of a N-capryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-).


The molecule <smiles>C/C/1=C/2\\[C@H]([C@]([C@@]([NH2+]2)([C@H]3[C@@H]([C@@](C(=N3)/C(=C\\4/[C@H](C(C(=N4)/C=C\\5/[C@H]([C@](C1=N5)(C)CC(=O)[O-])CCC(=O)[O-])(C)C)CCC(=O)[O-])/C)(C)CCC(=O)[O-])CC(=O)[O-])C)(C)CC(=O)[O-])CCC(=O)[O-]</smiles> is a precorrin carboxylic acid anion arising from global deprotonation of the seven carboxy groups and protonation of the secondary amino group of the precorrin derivative hydrogenobyrinic acid; major species at pH 7.3. It is a conjugate base of a hydrogenobyrinic acid and a hydrogenobyrinate(4-).


The molecule <smiles>CCCC1=CC=CC=C1O</smiles> is a member of the class of phenols that is phenol which is substituted by a propyl group at position 2. It has a role as a flavouring agent and a plant metabolite.


The molecule <smiles>CC[C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC</smiles> is conjugate acid of 16-methoxytabersonine arising from protonation of the endocyclic tertiary amino group. It is a conjugate acid of a 16-methoxytabersonine.


The molecule <smiles>CC(C)CC(C(=O)[O-])N</smiles> is an alpha-amino-acid anion that is the conjugate base of leucine, arising from deprotonation of the carboxy group. It is an alpha-amino-acid anion and a branched-chain amino-acid anion. It is a conjugate base of a leucine.


The molecule <smiles>CC[Pb](CC)(CC)CC</smiles> is an organolead compound consisting of four ethyl groups joined to a central lead atom. It derives from a hydride of a plumbane.


The molecule <smiles>CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O.Cl</smiles> is a hydrochloride salt resulting from the formal reaction of equimolar amounts of alvocidib and hydrogen chloride. A cyclin-dependent kinase 9 (CDK9) inhibitor, it has been studied for the treatment of acute myeloid leukaemia, arthritis and atherosclerotic plaque formation. It has a role as an antineoplastic agent, an antirheumatic drug, an apoptosis inducer and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It contains an alvocidib(1+).


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-6 fatty acid that is tetratriacontapentaenoic acid having five double bonds located at positions 16, 19, 22, 25 and 28 (the 16Z,19Z,22Z,25Z,28Z-isomer). It is a tetratriacontapentaenoic acid and an omega-6 fatty acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoate.


The molecule <smiles>O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is an D-arabinose 5-phosphate that is beta-D-arabinofuranose attached to a phosphate group at position 5. Its functional parent is beta-D-arabinofuranose . It is also related to or classified as D-arabinose 5-phosphate .


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCCN)N</smiles> is an L-ornithine derivative that is the amide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-ornithine derivative.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0).


The molecule <smiles>CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])[O-])O)O)O)O</smiles> is an acyl-CoA oxoanion that is the tetraanion formed from acetyl-2'-(5"-phosphoribosyl)-3'-dephospho-CoA by global deprotonation of the phosphate and diphosphate groups. Major species at pH 7.3. It is a conjugate base of an acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)O)N)/C)/C)C</smiles> is an S-farnesyl-L-cysteine where the C=C double bonds at the 2- and 6-positions both have (E)-configuration. It is a tautomer of a S-[(2E,6E)-farnesyl]-L-cysteine zwitterion.


The molecule <smiles>C(=C\\C(=O)[O-])\\C(=CC(=O)[O-])/C=C\\C(=O)[O-]</smiles> is tricarboxylate anion of 3-(2-carboxyethenyl)-cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a 3-(2-carboxyethenyl)-cis,cis-muconic acid.


The molecule <smiles>C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N</smiles> is a tripeptide composed of L-alanine, glycine, and L-histidine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-histidine.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C/C=C\\CC=O)O</smiles> is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-).


The molecule <smiles>C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2O</smiles> is an amide of salicylic acid and of aniline; it is therefore both a salicylamide and an anilide. It is a member of salicylamides, a member of salicylanilides and a benzanilide fungicide.


The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O)O</smiles> is a disaccharide derivative that is isovitexin substituted at position 2'' on the glucose ring by a 6-O-sinapoyl-beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a disaccharide derivative and a trihydroxyflavone. It derives from an isovitexin and a trans-sinapic acid.


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O3)O</smiles> is a 2',3'-cyclic pyrimidine nucleotide that is CMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. It is a cytidine 5'-phosphate and a 2',3'-cyclic pyrimidine nucleotide. It derives from a cytidine 5'-monophosphate.


The molecule <smiles>C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O</smiles> is a diastereoisomeric mixture containing sennoside A and sennoside B that is used as a laxative and cathartic. Its components are found in senna (Senna alexandrina, also known as Cassia angustifolia), where sennoside A and sennoside B are present in equal amounts, and in rhubarbs (Rheum rhabarbarum), where sennoside A predominates. It has a role as a laxative and a cathartic. It contains a sennoside A and a sennoside B.


The molecule <smiles>CC#CCCCCCCCCCO</smiles> is an acetylenic compound that is dodecane carrying a triple bond at position 10 and a hydroxy group at position 1 respectively. It has a role as a metabolite. It is an acetylenic compound and a primary alcohol.


The molecule <smiles>C1[C@@H]([C@H]1N)C2=CC=CC=C2</smiles> is a 2-phenylcyclopropan-1-amine that is the (1S,2R)-enantiomer of tranylcypromine. It is a conjugate base of a (1S,2R)-tranylcypromine(1+). It is an enantiomer of a (1R,2S)-tranylcypromine.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA.


The molecule <smiles>COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H](/C(=C\\CO)/C5)C6=CCC(=O)N2[C@H]46)OC</smiles> is a monoterpenoid indole alkaloid with formula C23H26N2O4, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol, a tertiary amino compound and an aromatic ether.


The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)CO/N=C(\\C[N+]2=CNC=C2)/C3=C(C=C(C=C3)Cl)Cl</smiles> is an imidazolium ion resulting from the protonation of the imidazole ring of oxiconazole. It is a conjugate acid of an oxiconazole.


The molecule <smiles>C[C@@]12CC[C@@]3([C@@H](C1=CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C(=O)C[C@@H](C5(C)C)O)C)C)C</smiles> is a pentacyclic triterpenoid that is olean-18-ene substituted by a beta-hydroxy group at position 3 and oxo group at position 1. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and a cyclic terpene ketone. It derives from a hydride of an oleanane.


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


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O</smiles> is a glycosylgalactose consisting of beta-D-glucopyranose and D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and a beta-D-galactose.


The molecule <smiles>C1=CC(=C2C(=C1)OC3=CC=CC(=C3C2=O)O)C(=O)O</smiles> is a member of the class of xanthones that is 9H-xanthene substituted by a hydroxy group at position 8, an oxo group at position 9 and a carboxy group at position 1. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of xanthones, a member of phenols and a hydroxy monocarboxylic acid.


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a tripeptide composed of L-leucine, L-phenylalanine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-phenylalanine and a L-aspartic acid.


The molecule <smiles>CC(C)(C(CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)O)OC</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a 2-hydroxy-3-methoxy-3-methylbutyl group at position 3'. It has been isolated as a racemate from Humulus lupulus and has been shown to exhibit inhibitory activity against NO production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of chalcones, a polyphenol, an aromatic ether and a secondary alcohol.


The molecule <smiles>Cc1c[nH]c(=O)[nH]c1=O</smiles> <smiles>Cc1c[nH]c(=O)[nH]c1=O</smiles> is A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as pyrimidine nucleobase  . It is also related to or classified as pyrimidone .


The molecule <smiles>CCCCCC(=O)OC</smiles> <smiles>CCCCCC(=O)OC</smiles> is A fatty acid methyl ester derived from hexanoic (caproic acid). It has the role of flavouring agent . It has the role of plant metabolite . It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as hexanoate ester  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)O[C@H]5[C@@H]([C@H](O[C@H]([C@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)CO)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O</smiles> is an amino oligosaccharide that is a branched tridecasaccharide in which two beta-D-Gal-(1->4)-beta-D-GlcNAc disaccharide units are linked (1->2) and (1->4) to the terminal mannose residue of an alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc tetrasaccharide chain, to the beta-D-mannose residue of which is also linked (1->6) a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-alpha-D-Man trisaccharide unit. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C/C=C(\\C)/C=C/C=C(C)C</smiles> is an ocimene that consists of octa-2,4,6-triene bearing methyl substituents at positions 2 and 6 (the 4E,6E-isomer). It has a role as a semiochemical.


The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C</smiles> is a cholestanoid that is cholest-4-en-3-one which carries a hydroxy group at position 25. It has a role as a bacterial metabolite. It is a 3-oxo-Delta(4) steroid, a cholestanoid and a 25-hydroxy steroid. It derives from a cholest-4-en-3-one.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O)O</smiles> is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/2,3-OH-24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(1-).


The molecule <smiles>C[C@H](CC[C@H]([C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid. It derives from a 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of a (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA(4-).


The molecule <smiles>C(CS(=O)(=O)O)NCC(=O)N</smiles> is a Good's buffer substance, pKa = 6.9 at 20 ℃. It is an ACES and an amino sulfonic acid. It is a tautomer of a 2-[(2-amino-2-oxoethyl)ammonio]ethanesulfonate.


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](OC2O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a trisaccharide consisting of beta-L-fucopyranose and D-glucopyranose residues joined in sequence by a (1->2) glycosidic bond, in which the hydroxy group at position 3 of the glucopyranose moiety has been glycosylated by beta-D-galactopyranose.


The molecule <smiles>C1C[C@H](N(C1)C(=O)C[NH3+])C(=O)[O-]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Pro. It is a tautomer of a Gly-Pro.


The molecule <smiles>C(CCCCCCCO)CCCCCC/C=C/C(=O)O</smiles> is an omega-hydroxy fatty acid that is (2E)-2-heptadecenoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is an omega-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a (2E)-2-heptadecenoic acid.


The molecule <smiles>C1[C@@H](CC(=N[C@@H]1C(=O)O)C(=O)O)O</smiles> is the dicarboxylic acid that is 2,3,4,5-tetrahydrodipicolinic acid hydroxylated at C-4 and with configuration 2S,4S. It derives from a dipicolinic acid. It is a conjugate acid of a (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinate(2-).