The molecule <smiles>C([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N)C(=O)N</smiles> is a dipeptide formed from two L-asparagine units. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-asparagine.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-octadecadienoyl-L-carnitine where the acyl group specified is linoleyl. It has a role as a human metabolite and a human urinary metabolite. It derives from a linoleic acid.


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)N)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)OP(=O)(O)OCCCCCCN</smiles> is an L-tyrosine derivative having a 3'-O-{[(6-aminohexyl)oxy](hydroxy)phosphoryl}uridine phosphate attached to the phenolic hydroxy group via a phosphoester linkage. It is a uridine bisphosphate and a L-tyrosine derivative.


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


The molecule <smiles>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]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)CO)O5)C)C</smiles> is a withanolide that is 27-deoxywithaferin A substituted by a hydroxy group at position 19. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A.


The molecule <smiles>COC(=O)CC[C@]1(C)[C@@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C(C)=CC[C@H]1C(C)(C)O</smiles> <smiles>COC(=O)CC[C@]1(C)[C@@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C(C)=CC[C@H]1C(C)(C)O</smiles> is A triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has the role of antibacterial agent . It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as methyl ester  . It is also related to or classified as triterpenoid  .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminide disaccharide consisting of benzyl 2-acetamido-2-deoxy-D-galactoside having a beta-D-galactosyl residue attached at the 3-position. It is also related to or classified as beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminide  .


The molecule <smiles>CC1=CC=C(CC1)[C@H](C)CCC=C(C)C</smiles> is a sesquiterpene that is cyclohexa-1,3-diene which is substituted by a methyl group at position 1 and a 6-methylhept-5-en-2-yl group at position 4 (the R enantiomer). It has a role as a plant metabolite. It is a sesquiterpene and an alicyclic compound.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCCCC)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O</smiles> is a mycolate ester formed by esterification of (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosanylhexapentaconta-20,35-dienoic acid with the 6-OH of D-glucose. (C80 is the average tail length of a reported naturally occurring range of 72-86 carbon atoms.) It derives from a D-glucopyranose.


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


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


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


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N</smiles> is a diadenosyl triphosphate having the two 5'-adenosyl residues attached at the P(1)- and P(3)-positions. It has a role as a mouse metabolite. It is a conjugate acid of a P(1),P(3)-bis(5'-adenosyl) triphosphate(4-).


The molecule <smiles>CCOC(=O)CC[C@]1(C)[C@@H](CC[C@H]2C(C)=CC[C@@H](C(C)=C)[C@]2(C)CCC(O)=O)C(=C)CC[C@H]1C(C)(C)O</smiles> <smiles>CCOC(=O)CC[C@]1(C)[C@@H](CC[C@H]2C(C)=CC[C@@H](C(C)=C)[C@]2(C)CCC(O)=O)C(=C)CC[C@H]1C(C)(C)O</smiles> is A triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has the role of antibacterial agent . It has the role of plant metabolite . It is also related to or classified as ethyl ester  .  It is also related to or classified as triterpenoid  . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2N</smiles> is a benzamide obtained by formal condensation of the carboxy group of 4-acetamidobenzoic acid with one of the amino groups of 1,2-phenylenediamine. An oral cytostatic drug with impressive differential activity against leukemic cells and normal stem-cells. Also used in combination therapy for selected tumors including non-smoll cell lung, pancreatic, breast, and colorectal cancers. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It is a member of acetamides, a member of benzamides and a substituted aniline. It derives from a 1,2-phenylenediamine.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O</smiles> is an amino tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-linkages. It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>COC1=CC2=C(C=C1)N(C(=O)C(O2)O)O</smiles> is a lactol that is DIBOA in which the hydrogen at position 7 is replaced by a methoxy group. It has been isolated from the maize plants. It has a role as a plant metabolite and an allelochemical. It is a lactol, a benzoxazine, an aromatic ether and a cyclic hydroxamic acid. It derives from a DIBOA.


The molecule <smiles>CN(CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C</smiles> is an aromatic ketone that is 2-fluoro-4'-bromobenzophenone in which the hydrogen at position 4 (meta to the fluoro group) is replaced by a 6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy group. An inhibitor of lanosterol synthase. It has a role as an EC 5.4.99.7 (lanosterol synthase) inhibitor and an antineoplastic agent. It is an aromatic ketone, an aromatic ether, a member of monofluorobenzenes, a member of bromobenzenes, a tertiary amino compound and an olefinic compound. It derives from a benzophenone. It is a conjugate base of a Ro 48-8071(1+).


The molecule <smiles>[H]C(=O)N(CC1=Nc2c(NC1)nc(N)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>[H]C(=O)N(CC1=Nc2c(NC1)nc(N)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is dianion of 10-formyldihydrofolic acid arising from deprotonation of both carboxylic acid functions. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as dihydrofolates .


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


The molecule <smiles>O=C(N[C@@H](CC)C(=O)NCC([O-])=O)CC[C@H]([NH3+])C([O-])=O</smiles> <smiles>O=C(N[C@@H](CC)C(=O)NCC([O-])=O)CC[C@H]([NH3+])C([O-])=O</smiles> is Ophthalmate. It has the role of human metabolite . It is also related to or classified as oligopeptide  .


The molecule <smiles>CCCC(=O)[O-]</smiles> is a short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a metabolite and a human metabolite. It is a conjugate base of a butyric acid.


The molecule <smiles>COC(=O)CC[C@]1(C)[C@@H](CC[C@H]2C(C)=CC[C@@H](C(C)=C)[C@]2(C)CCC(O)=O)C(=C)CC[C@H]1C(C)(C)O</smiles> <smiles>COC(=O)CC[C@]1(C)[C@@H](CC[C@H]2C(C)=CC[C@@H](C(C)=C)[C@]2(C)CCC(O)=O)C(=C)CC[C@H]1C(C)(C)O</smiles> is A triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of  Lansium domesticum. It has the role of metabolite . It has the role of antibacterial agent . It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  .   It is also related to or classified as triterpenoid  . It is also related to or classified as hydroxy monocarboxylic acid , dicarboxylic acid monoester .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-hydroxyicosanoyl-CoA. It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCc1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCc1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {3-[2-(trifluoromethyl)phenyl]propanoyl} group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope . It is also related to or classified as polypeptide  . It is also related to or classified as lipopeptide .


The molecule <smiles>CC1=CC(=C(C=C1)C)N=NC2=C(C=C(C(=C2)C)N=NC3=C(C=CC4=CC=CC=C43)O)C</smiles> is a bis(azo) compound that is 2-naphthol substituted at position 1 by a {4-[(2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections and for staining of protein bound lipids in paraffin sections. It has a role as a histological dye. It is a member of azobenzenes, a bis(azo) compound and a member of naphthols. It derives from a 2-naphthol.


The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> is A branched amino trisaccharide consisting of 2-acetamido-2-deoxy-D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been glycosylated by a alpha-L-fucopyranosyl group. Its functional parent is alpha-L-Fucp-(1->3)-D-GlcpNAc . Its functional parent is alpha-L-Fucp-(1->6)-D-GlcpNAc . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which both acyl groups are specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a phosphatidylglycerol 32:0(1-) and a 1-acyl-2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-). It is a conjugate base of a 1,2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol).


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CN1C2=C(CC3=C1NC(=O)NC3=O)C=CC(=C2)O)O)O)O</smiles> is a polyanionic polymer obtained by global deprotonation of the carboxy and phosphate groups of reduced coenzyme F420-(gamma-Glu)n. Major microspecies at pH 7.3 It is a carboxylic acid anion, a dialkyl phosphate anion and a polyanionic polymer. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin.


The molecule <smiles>CC(=O)N[C@@H](CCCNC(N)=O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CCCNC(N)=O)C(O)=O</smiles> is the L-enantiomer of N-acetylcitrulline. Its functional parent is L-citrulline . It is a conjugate acid of N-acetyl-L-citrullinate .  It is also related to or classified as N-acetylcitrulline  . It is also related to or classified as N-acetyl-L-amino acid .


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


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


The molecule <smiles>CC(CC[NH+]=C(N)N)C(=O)C(=O)[O-]</smiles> is a zwitterion obtained by transfer of a proton from the carboxy to the guanidino group of 5-guanidino-3-methyl-2-oxopentanoic acid; major species at pH 7.3. It is a tautomer of a 5-guanidino-3-methyl-2-oxopentanoic acid.


The molecule <smiles>CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C[C@@H](OC)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> <smiles>CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C[C@@H](OC)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> is A diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has the role of antifeedant . It has the role of plant metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as acetate ester  . It is also related to or classified as spiro-epoxide , furofuran , cyclic acetal .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccc(c1)[N+]([O-])=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccc(c1)[N+]([O-])=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(3-nitrophenyl)prop-2-enoyl]- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope . It is also related to or classified as polypeptide  . It is also related to or classified as lipopeptide .


The molecule <smiles>CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2]</smiles> is a dithiocarbamate salt that is the zinc salt of dimethyldithiocarbamic acid. It is a broad-spectrum fungicide and bird and animal repellent that is also used to accelerate the vulcanisation of rubber. It has a role as an apoptosis inducer and an antifungal agrochemical. It is a dithiocarbamate salt and a zinc molecular entity. It contains a zinc(2+) and a dimethyldithiocarbamate. It derives from a dimethyldithiocarbamic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyhexacosanoic acid (2-hydroxycerotic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a 2-hydroxy fatty acid anion 26:0. It derives from a cerotate. It is a conjugate base of a 2-hydroxyhexacosanoic acid.


The molecule <smiles>CC1=C(C=C(C=C1)C(C)C)O</smiles> is a phenol that is a natural monoterpene derivative of cymene. An inhibitor of bacterial growth, it is used as a food additive. Potent activator of the human ion channels transient receptor potential V3 (TRPV3) and A1 (TRPA1). It has a role as a volatile oil component, a flavouring agent, an antimicrobial agent, an agrochemical and a TRPA1 channel agonist. It is a member of phenols, a p-menthane monoterpenoid and a botanical anti-fungal agent. It derives from a hydride of a p-cymene.


The molecule <smiles>C/C/1=C\\CC/C(=C/CC(=C(C)C)CC/C(=C/CC1)/C)/C</smiles> is a fourteen-membered macrocyclic diterpene consisting of 12-isopropylidene-1,5,9-trimethylcyclotetradecane having three endocyclic double bonds located at positions 1, 5 and 9. It has a role as a bacterial metabolite. It is a diterpene, a macrocycle and a cycloalkatriene. It derives from a hydride of a cembrane.


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol where icosanoyl and oleoyl are the 1- and 2-acyl groups respectively. It derives from an oleic acid and an icosanoic acid.


The molecule <smiles>CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CC(O)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> <smiles>CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CC(O)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> is A  diterpenoid isolated from the aerial parts of  Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has the role of antifeedant . It has the role of plant metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as acetate ester  . It is also related to or classified as spiro-epoxide , furofuran , cyclic acetal .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccc(C)c1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccc(C)c1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(m-tolyl)prop-2-enoyl]- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope . It is also related to or classified as polypeptide  . It is also related to or classified as lipopeptide .


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


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


The molecule <smiles>CC[C@H]1C[C@@]23C(=O)/C(=C(\\[C@]4([C@@H]5CC[C@@H]([C@@H]([C@H]5C=C[C@H]4C/C=C/C/C(=C/[C@]2(C=C1C(=O)O)C)/C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)NC(=O)C7=C(C=CN7)Cl)O)C)CC)/O)/C(=O)O3</smiles> is a carbohydrate-containing antibiotic isolated from Actinomadura sp. MK73-NF4. It specifically inhibits the growth of gram-positive bacteria including multi-drug resistant strains such as Staphylococcus aureus MS9610 and menthicilin-resistant S.aureus (MRSA). It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is an amide, an organochlorine compound, a monocarboxylic acid, a gamma-lactone, a macrocycle, a member of pyrroles, a trideoxyhexose derivative, a carbohydrate-containing antibiotic, an oxaspiro compound and a cyclic ketone.


The molecule <smiles>CN\\1C2=CC=CC=C2S/C1=C\\C=C/C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C</smiles> is a cationic C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a benzothiazolium ion and a quinolinium ion.


The molecule <smiles>NC1=NC(=O)N(C=C1)[C@@H]1OC(COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)=C[C@H]1O</smiles> <smiles>NC1=NC(=O)N(C=C1)[C@@H]1OC(COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)=C[C@H]1O</smiles> is 3'-deoxy-3',4'-didehydro-CTP(4-). Its functional parent is CTP . It is also related to or classified as organophosphate oxoanion .


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)C4CCCCC4</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)C4CCCCC4</smiles> is N-[[(3R,9R,10R)-12-[(2S)-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-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as (9Z,12Z)-octadecadienoyl and octadecanoyl respectively. It is a diacylglycerol 36:2 and a 1,2-diacyl-sn-glycerol. It derives from a linoleic acid and an octadecanoic acid.


The molecule <smiles>CC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4CC(O)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> <smiles>CC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4CC(O)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> is A  diterpenoid isolated from Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has the role of antifeedant . It has the role of plant metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as acetate ester  . It is also related to or classified as spiro-epoxide , furofuran , cyclic acetal .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1ccc(Cl)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1ccc(Cl)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(4-chlorophenyl)prop-2-enoyl]-group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope . It is also related to or classified as polypeptide  . It is also related to or classified as lipopeptide , monochlorobenzenes .


The molecule <smiles>CCC(CC)[C@@H]([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)O)N=C(N)N)NC(=O)C.O.O.O.O</smiles> is a hydrate that is the trihydrate form of peramivir. Used for the treatment of acute uncomplicated influenza in patients 18 years and older who have been symptomatic for no more than two days. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and an antiviral drug.


The molecule <smiles>CC1=C2C(=CC=C1)SC3=NN=CN23</smiles> is a triazolobenzothiazole that is [1,2,4]triazolo[3,4-b][1,3]benzothiazole which is substituted at position 5 by a methyl group. A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a conjugate base of a 5-methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ium.


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N</smiles> is a dipeptide formed from L-leucine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-leucine and a L-tyrosine.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CN=CC=C4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CN=CC=C4</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCC)O</smiles> is a sphingomyelin 34:1 obtained by formal condensation of the carboxy group of octadecanoic acid with the amino group of hexadecasphingosine-1-phosphocholine. It has a role as a Papio hamadryas metabolite. It derives from a hexadecasphing-4-enine and an octadecanoic acid.


The molecule <smiles>CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4CC(O)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> <smiles>CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4CC(O)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> is A diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has the role of antifeedant . It has the role of plant metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as acetate ester  . It is also related to or classified as spiro-epoxide , furofuran , cyclic acetal .


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


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1ccc(cc1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1ccc(cc1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl}-group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope . It is also related to or classified as polypeptide  . It is also related to or classified as lipopeptide .


The molecule <smiles>CC1=CC(=O)[C@]2([C@@H]([C@@H]1OC(=O)C)O2)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CO</smiles> is a class I yanuthone that is yanuthone K in which a hydrogen of the pro-E methyl group at the terminus of the farnesyl substituent has been replaced by a hydroxy group. Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 17.0 +-1.9 muM). It has a role as an antifungal agent and an Aspergillus metabolite. It is a class I yanuthone, an acetate ester and a primary alcohol. It derives from a yanuthone K.


The molecule <smiles>CC1=NC=CC2=C1NC3=C(C=CC(=C23)Br)OC</smiles> is a member of the class of beta-carboline that is 9H-beta-carboline substituted by bromo, methoxy and a methyl group at positions 5, 8 and 1 respectively. It is isolated from a marine bryozoan Pterocella vesiculosa and has been found to exhibit moderate antitumour activity against the P388 murine leukemia cell line. Additionally it shows antimicrobial activity towards the Gram-positive bacterium Bacillus subtilis and the fungi Candida albicans and Trichophyton mentagrophytes. It has a role as a metabolite, an antifungal agent, an antineoplastic agent and an antibacterial agent. It is a member of beta-carbolines, an organobromine compound, an aromatic ether and an alkaloid.


The molecule <smiles>O([C@H]1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is an alpha-D-Glcp-(1->3)-[alpha-D-Glcp-(1->4)]-D-Glcp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. Its functional parent is alpha-maltose . It is also related to or classified as alpha-D-Glcp-(1->3)-[alpha-D-Glcp-(1->4)]-D-Glcp  .


The molecule <smiles>C([C@@H](C(=O)O)N)SCC(=O)O</smiles> is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group has been replaced by a carboxymethyl group. It has a role as a mucolytic. It is a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a S-carboxylatomethyl-L-cysteine(1-).


The molecule <smiles>C1CN1CCNCCN</smiles> is a primary amino compound that is ethane-1,2-diamine in which the hydrogen on one of the amino groups is replaced by a 2-(aziridin-1-yl)ethyl group. It is a angiotensin-converting enzyme 2 (ACE2) inhibitor and a potential therapeutic agent for treating SARS coronavirus infections. It has a role as an EC 3.4.17.23 (angiotensin-converting enzyme 2) inhibitor and an anticoronaviral agent. It is a member of aziridines, a secondary amino compound and a primary amino compound. It derives from a diethylenetriamine.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(OC(=O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(OC(=O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A galactonolactone that is 3,4-dihydroxydihydrofuran-2(3H)-one substituted by a 1,2-dihydroxyethyl group at position 5 (the 3S,4S,5R-isomer). It has the role of plant metabolite . Its functional parent is L-galactonic acid . It is also related to or classified as galactonolactone .


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


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)CO)O)CO)CO)O)CO)CO)O)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O</smiles> is an amino octasaccharide consisting of four beta-D-galactopyranosyl-(1->4)-beta-D-N-acetylglucosamine disaccharides linked together by (1->3) glycosidic linkage, but with beta-D-glucopyranose replacing beta-D-N-acetylglucosamine as the terminal monosaccharide.


The molecule <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CC[C@H](O)[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2CCO[C@H]2O1</smiles> <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CC[C@H](O)[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2CCO[C@H]2O1</smiles> is A  diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has the role of antifeedant . It has the role of plant metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as acetate ester  . It is also related to or classified as spiro-epoxide , furofuran , cyclic acetal .


The molecule <smiles>CC(CCCCCCCCCCCCCC(=O)[O-])CO</smiles> is a hydroxy fatty acid anion that is the conjugate base of omega-hydroxy-15-methyl-palmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a branched-chain saturated fatty acid anion, a long-chain fatty acid anion, a methyl-branched fatty acid anion and an omega-hydroxy fatty acid anion. It derives from an isoheptadecanoate. It is a conjugate base of an omega-hydroxy-15-methylpalmitic acid.


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccc(c1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccc(c1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl}- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope . It is also related to or classified as polypeptide  . It is also related to or classified as lipopeptide .


The molecule <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC</smiles> is a palmitate ester resulting from the formal condensation of palmitic acid with palmityl alcohol. It is used as a thickener and emollient in cosmetics. It has a role as a metabolite. It derives from a hexadecan-1-ol.


The molecule <smiles>O1[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H](O)[C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H](O)[C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@@H](O)[C@H]1CO</smiles> is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranose and alpha-D-galactopyranose residues joined in sequence by (1->3) glycosidic linkages. Its functional parent is beta-D-Galp-(1->3)-beta-D-GalpNAc . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>COC1=C(C=C(C=C1)C[C@H]2COC([C@@H]2CC3=CC4=C(C=C3)OCO4)O)OC</smiles> is a lignan that consists of tetrahydrofuran-2-ol substituted by a 1,3-benzodioxol-5-ylmethyl group at positions 3 and a 3,4-dimethoxybenzyl group at position 4 (the 3R,4R stereoisomer). It is isolated from the leaves of Piper nigrum and exhibts histamine release inhibitory activity. It has a role as a histamine antagonist and a plant metabolite. It is a member of benzodioxoles, a cyclic acetal, a lactol, a lignan and a secondary alcohol.


The molecule <smiles>C1CN2[C@H]3[C@@H]4[C@H]1OCC=C5[C@@H]4C[C@H]6[C@@]3(CCN6C5)C7=CC=CC=C72</smiles> is an indole alkaloid fundamental parent, a quinoline alkaloid fundamental parent, a quinoline alkaloid, a monoterpenoid indole alkaloid and an organic heteroheptacyclic compound.


The molecule <smiles>CN1C2=C(C(=O)NC1=O)NC=N2</smiles> is a 3-methylxanthine tautomer where the imidazole proton is located at the 9-position. It has a role as a metabolite. It is a tautomer of a 3-methyl-7H-xanthine.


The molecule <smiles>CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> <smiles>CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> is A  diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has the role of antifeedant . It has the role of plant metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as acetate ester  . It is also related to or classified as spiro-epoxide , furofuran , cyclic acetal .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxoicosanoic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is 3-oxoicosanoic acid . It is a conjugate acid of 3-oxoicosanoyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  .


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


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a (2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope . It is also related to or classified as polypeptide  . It is also related to or classified as lipopeptide .


The molecule <smiles>COC1=CC=C(C=C1)C(=O)O</smiles> is a methoxybenzoic acid substituted with a methoxy group at position C-4. It has a role as a plant metabolite. It derives from a benzoic acid. It is a conjugate acid of a 4-methoxybenzoate.


The molecule <smiles>CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@@H]1C)C)OC)C</smiles> is (4S,7S,8S)-14-(ethylsulfonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is a glycosylxylose consisting of a beta-D-galactopyranose residue and a beta-D-xylopyranose residue joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-galactose and a beta-D-xylose.


The molecule <smiles>O=C1N(C=2C=CC=CC2[C@H]1C[C@H]3C(=C)[C@@]4([C@H]([C@]5([C@@H](O[C@@H](C(O)(C)C)CC5)CC4)C)CC3)C)C(C=C)(C)C</smiles> <smiles>O=C1N(C=2C=CC=CC2[C@H]1C[C@H]3C(=C)[C@@]4([C@H]([C@]5([C@@H](O[C@@H](C(O)(C)C)CC5)CC4)C)CC3)C)C(C=C)(C)C</smiles> is Anthcolorin C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1C(C2C3(O1)C(C(=O)O2)(OC4(C(=O)OC5C4(O3)OCC5O)O)O)O</smiles> is an organic heteropentacyclic compound obtained by cyclodimerisation of ascorbic acid. It is an organic heteropentacyclic compound, a tetrol and a cyclic hemiketal.


The molecule <smiles>CC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> <smiles>CC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> is A diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has the role of antifeedant . It has the role of plant metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as acetate ester  . It is also related to or classified as spiro-epoxide , furofuran , cyclic acetal .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as icosanoyl (arachidoyl) and oleoyl respectively. It derives from an icosanoic acid and an oleic acid. It is a conjugate acid of a 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCC(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCC(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a (2,2,2-trifluoroethoxy)acetyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope . It is also related to or classified as polypeptide  . It is also related to or classified as lipopeptide .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C(C/C=C\\CCCC(=O)OC)OO</smiles> is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12-HPETE with methanol. It is a fatty acid methyl ester and a lipid hydroperoxide. It derives from an icosa-5,9,11,14-tetraenoic acid.


The molecule <smiles>C1=CC(=C(C=C1C[C@H](C(=O)O)N)O)O</smiles> is the D-enantiomer of dopa. It is a dopa and a D-tyrosine derivative. It is an enantiomer of a L-dopa. It is a tautomer of a D-dopa zwitterion.


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


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)CO)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O</smiles> is a heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.


The molecule <smiles>CC[C@H](C)C(=O)CC1CC1CC2CC2C[C@H]([C@@H](CC)C(=O)[O-])O</smiles> is the conjugate base of ketomycolic acid type-1 (X'). A class of mycolic acids characterized by the presence of two proximal cis-cyclopropyl groups followed by a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.


The molecule <smiles>CC(=O)NCC[C@@H](C(=O)O)NC(=O)CC[C@]1([C@@H]2[C@@H]3C[C@@H]4C[C@]2(C[C@@]4(O3)C)C=CC1=O)C</smiles> is a polycyclic cage compound that is a carboxamide obtained by the formal condensation of the amino group of 4-(acetylamino)-2-aminobutanoic acid with the carboxy group of the oxatetracyclic cage component. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a member of acetamides, a monocarboxylic acid, a cyclic ether, a cyclic ketone and a polycyclic cage.


The molecule <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CC[C@H](OC(C)=O)[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2CCO[C@H]2O1</smiles> <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CC[C@H](OC(C)=O)[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2CCO[C@H]2O1</smiles> is A  diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has the role of antifeedant . It has the role of plant metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as acetate ester  . It is also related to or classified as spiro-epoxide , furofuran , cyclic acetal .


The molecule <smiles>O1C23O[C@](C[C@]1(CC2)C(O)=O)([C@]4(O[C@@]([C@@H](O)[C@]5(OC6(O[C@@](CCC6)([C@H](C(O[C@@]7(C[C@](O[C@@]7(C=CC(=C[C@@H](C[C@@]8(O[C@@]3(CC8)[H])C)C)C)[H])([C@]9(OCC[C@H]([C@H]9O)C)O)[H])[H])=O)C)[H])CC5)[H])(CC4=O)C)[H])[H]</smiles> <smiles>O1C23O[C@](C[C@]1(CC2)C(O)=O)([C@]4(O[C@@]([C@@H](O)[C@]5(OC6(O[C@@](CCC6)([C@H](C(O[C@@]7(C[C@](O[C@@]7(C=CC(=C[C@@H](C[C@@]8(O[C@@]3(CC8)[H])C)C)C)[H])([C@]9(OCC[C@H]([C@H]9O)C)O)[H])[H])=O)C)[H])CC5)[H])(CC4=O)C)[H])[H]</smiles> is Pectenotoxin 7. It has the role of marine metabolite . It is also related to or classified as polycyclic ether , spiroketal .


The molecule <smiles>CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising an octanoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope . It is also related to or classified as polypeptide  . It is also related to or classified as lipopeptide .


The molecule <smiles>C[C@H]1CC[C@@H](C(=O)C1)C(C)C</smiles> is a menthone that is cyclohexanone substituted by a methyl and an isopropyl group at positions 5 and 2 respectively (the 2R,5S-stereoisomer). It is an enantiomer of a (-)-menthone.


The molecule <smiles>C([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)[O-]</smiles> is the conjugate base of 2-deoxy-D-gluconic acid; major species at pH 7.3. It is a conjugate base of a 2-deoxy-D-gluconic acid.


The molecule <smiles>C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C</smiles> is a 7alpha-hydroxy steroid, a 26-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid. It has a role as a bile acid metabolite.


The molecule <smiles>C/C=C/C(C)C(=C)C</smiles> is an alkadiene that is hexa-1,4-diene substituted by methyl groups at positions 2 and 3 respectively. It has a role as a metabolite.


The molecule <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CCC[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2CCO[C@H]2O1</smiles> <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CCC[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2CCO[C@H]2O1</smiles> is A  diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has the role of antifeedant . It has the role of plant metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as acetate ester  . It is also related to or classified as spiro-epoxide , furofuran , cyclic acetal .


The molecule <smiles>C(C(=O)O)OP(=O)(O)O</smiles> is the O-phospho derivative of glycolic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a glycolic acid. It is a conjugate acid of a 2-phosphonatoglycolate(3-) and a 2-phosphoglycolate.


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCl)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCl)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a chloroacetyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope . It is also related to or classified as polypeptide  . It is also related to or classified as lipopeptide .


The molecule <smiles>C(C(=O)[O-])[As](=O)(O)O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of arsonoacetic acid. It is a conjugate base of an arsonoacetic acid.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=CC=C3F)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=CC=C3F)C)OC)C</smiles> is N-[(5S,6R,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CC=O)C[C@@H](C(=O)O)N</smiles> is an optically active form of allysine having L-configuration. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an allysine, a non-proteinogenic L-alpha-amino acid and an aminoadipate semialdehyde. It is a tautomer of a L-allysine zwitterion.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3</smiles> is 1-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(CO)O</smiles> is a glycol that is hexacosane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hexacosane.


The molecule <smiles>CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> <smiles>CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> is A diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity against Spodoptera littoralis. It has the role of antifeedant . It has the role of plant metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as acetate ester  . It is also related to or classified as spiro-epoxide , furofuran , cyclic acetal .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is 1,2-dioleoylglycerol. It is also related to or classified as 1,2-diglyceride  . It is also related to or classified as dioleoylglycerol  .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCl)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCl)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 5-chloropentanoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope . It is also related to or classified as polypeptide  . It is also related to or classified as lipopeptide .


The molecule <smiles>COC1=CC=CC(=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)O</smiles> is a tetramethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7, 8 and 6' and hydroxy groups at positons 5 and 2' respectively. It has a role as a plant metabolite and an anti-asthmatic drug. It is a tetramethoxyflavone and a dihydroxyflavone. It derives from a flavone.


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@H]([C@]1(C)C4=C([C@@H](C[C@@H]4O)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C)OC(=O)C)C</smiles> is a tricyclic triterpenoid that is isolated from Melia azedarach and exhibits anticancer activity. It has a role as a metabolite and an antineoplastic agent. It is a tricyclic triterpenoid, an acetate ester, a member of furans, an enoate ester, a cyclic ether, a secondary alcohol and a methyl ester. It derives from a tiglic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(C)(C)C</smiles> is a hexadecanoate ester in which the carboxy hydrogen of hexadecanoic acid has been replaced by a tert-butyl group. It is a hexadecanoate ester and a tert-butyl ester.


The molecule <smiles>S(OC1=CC=2OC=C(C3=CC=C(O[C@H]4O[C@H](C(O)[C@@H](O)C4O)C(O)=O)C=C3)C(=O)C2C=C1)(O)(=O)=O</smiles> <smiles>S(OC1=CC=2OC=C(C3=CC=C(O[C@H]4O[C@H](C(O)[C@@H](O)C4O)C(O)=O)C=C3)C(=O)C2C=C1)(O)(=O)=O</smiles> is daidzein 4'-glucuronide-7-sulfate. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


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


The molecule <smiles>C1=CC=C(C(=C1)N)S</smiles> is an aryl thiol that is thiophenol substituted at position 2 by an amino group. It has a role as a plant metabolite. It is a substituted aniline and an aryl thiol.


The molecule <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CC[C@H](OC(C)=O)[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2C=CO[C@H]2O1</smiles> <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CC[C@H](OC(C)=O)[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2C=CO[C@H]2O1</smiles> is A  diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has the role of plant metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as acetate ester  . It is also related to or classified as spiro-epoxide , furofuran , cyclic acetal .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCBr)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCBr)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 6-bromohexanoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope . It is also related to or classified as polypeptide  . It is also related to or classified as lipopeptide .


The molecule <smiles>CCN1C(=O)CC(C1=O)SC[C@@H](C(=O)O)NC(=O)C</smiles> is an S-substituted N-acetyl-L-cysteine arising from formal 1,4-addition of the side-chain sulfur atom to N-ethylmaleimide. It is a S-substituted N-acetyl-L-cysteine and an organic sulfide. It derives from a N-ethylsuccinimide.


The molecule <smiles>COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is an oxonium betaine obtained by deprotonation of the 5 position of peonidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a peonidin 3-O-beta-D-glucoside.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO</smiles> is N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>CCCCCCC/C=C/C1=CC(=O)C2=CC=CC=C2N1O</smiles> is a hydroxylamine that is N-hydroxyquinolin-4-one in which the hydrogen at position 2 has been replaced by a (1E)-non-1-en-1-yl group. It is the most active agent produced by Pseudomonas aeruginosa that modulates the growth and virulence of Staphylococcus aureus; the corresponding Z isomer is inactive. It has a role as a bacterial metabolite and an antibacterial agent. It is a member of hydroxylamines, a quinolone, an organic heterobicyclic compound and an olefinic compound.


The molecule <smiles>CC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> <smiles>CC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> is A  diterpenoid isolated from the aerial parts of  Ajuga bracteosa. It has the role of antifeedant . It has the role of plant metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as acetate ester  . It is also related to or classified as spiro-epoxide , furofuran , cyclic acetal .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccccc1I)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccccc1I)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2-iodobenzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope . It is also related to or classified as polypeptide  . It is also related to or classified as lipopeptide .


The molecule <smiles>CC1(CON(C1=O)CC2=CC=CC=C2Cl)C</smiles> is a oxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2-chlorobenzyl group at position 2 and two methyl groups at position 4. It has a role as an environmental contaminant, a xenobiotic, a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of monochlorobenzenes and an oxazolidinone.


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


The molecule <smiles>C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of both phosphate OH groups of salicin-6-phosphate; major species at pH 7.3. It derives from a beta-D-glucose 6-phosphate(2-). It is a conjugate base of a salicin 6-phosphate.


The molecule <smiles>CC(=CCC1=CC=CC=C1O)C</smiles> is a member of the class of phenols that is phenol in which the hydrogen at position 2 is replaced by a polyprenyl group. It is a member of phenols, an olefinic compound and a polymer.


The molecule <smiles>C1=2N3C(C(=C4N=C(C(=C5N(C(=C(C6=NC(=C1C7=CC=CC=C7)C=C6)C8=CC=CC=C8)C=C5)[Mg]3)C=9C=CC=CC9)C=C4)C=%10C=CC=CC%10)=CC2</smiles> <smiles>C1=2N3C(C(=C4N=C(C(=C5N(C(=C(C6=NC(=C1C7=CC=CC=C7)C=C6)C8=CC=CC=C8)C=C5)[Mg]3)C=9C=CC=CC9)C=C4)C=%10C=CC=CC%10)=CC2</smiles> is magnesium tetraphenylporphyrin. It has the role of fluorochrome . It is also related to or classified as magnesium porphyrin .


The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-42664. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N(C23CN(C3)C(=O)C4CCCC4)S(=O)(=O)CC5=CC=CC=C5)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N(C23CN(C3)C(=O)C4CCCC4)S(=O)(=O)CC5=CC=CC=C5)CO</smiles> is LSM-42610. It is also related to or classified as benzenes , ring assembly , azetidines .


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


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-).


The molecule <smiles>CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> <smiles>CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> is A diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has the role of plant metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as acetate ester  . It is also related to or classified as spiro-epoxide , furofuran , cyclic acetal .


The molecule <smiles>C1CCN2[C@H](CN(C1)CCC(F)(F)F)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CCCC4</smiles> <smiles>C1CCN2[C@H](CN(C1)CCC(F)(F)F)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is [(8S,9R,10R)-9-[4-(1-cyclopentenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccc(Br)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccc(Br)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 4-bromobenzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope . It is also related to or classified as polypeptide  . It is also related to or classified as lipopeptide .


The molecule <smiles>C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N</smiles> is the 3-(uracil-1-yl) derivative of L-alanine. It is a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It derives from a uracil. It is a tautomer of a 3-(uracil-1-yl)-L-alanine zwitterion.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 36:1 in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and stearoyl respectively. It derives from an oleic acid and an octadecanoic acid.


The molecule <smiles>CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCc1ccccc1</smiles> <smiles>CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCc1ccccc1</smiles> is bimatoprost. It has the role of antihypertensive agent . It has the role of antiglaucoma drug . It is also related to or classified as monocarboxylic acid amide  .


The molecule <smiles>CCCCCCCCCCCCCC(C)C=O</smiles> is a 2-methyl-branched fatty aldehyde that is pentadecanal in which a hydrogen at position 2 has been replaced by a methyl group. It is a 2-methyl-branched fatty aldehyde and a saturated fatty aldehyde. It derives from a pentadecanal.


The molecule <smiles>CC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> <smiles>CC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> is A  diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has the role of plant metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as acetate ester  . It is also related to or classified as spiro-epoxide , furofuran , cyclic acetal .


The molecule <smiles>CC(=O)N1[C@H]([C@@H](C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO</smiles> <smiles>CC(=O)N1[C@H]([C@@H](C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO</smiles> is (2R,3S)-1-acetyl-2-(hydroxymethyl)-N-(3-methoxyphenyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2,5-bis(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope . It is also related to or classified as polypeptide  . It is also related to or classified as lipopeptide .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC[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 (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA.


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


The molecule <smiles>C(=O)N</smiles> is the simplest monocarboxylic acid amide, obtained by formal condensation of formic acid with ammonia. The parent of the class of formaldehydes. It has a role as a solvent. It is a monocarboxylic acid amide, a one-carbon compound and a member of formamides. It derives from a formic acid. It is a tautomer of a formimidic acid.


The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6R,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]2C(=O)C(=C[C@]1(C2=O)OC)CC=C)C3=CC(=C(C=C3)O)OC</smiles> is a neolignan with formula C20H22O5, originally isolated from Piper kadsura. It has a role as a platelet-activating factor receptor antagonist and a plant metabolite. It is a bridged compound, a carbobicyclic compound, a cyclic ketone, an enone, a neolignan and a member of guaiacols.


The molecule <smiles>CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> <smiles>CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> is A  diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has the role of plant metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as acetate ester  . It is also related to or classified as spiro-epoxide , furofuran , cyclic acetal .


The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is A tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine B. It has the role of antibacterial drug . It has the role of allergen . It has the role of Escherichia coli metabolite . It is also related to or classified as aminoglycoside .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccc(cc1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccc(cc1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 4-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope . It is also related to or classified as polypeptide  . It is also related to or classified as lipopeptide .


The molecule <smiles>CC1=C2CC(CC[C@@]2(C[C@@H](C1)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O[C@H]4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)O)O)C)C(=C)CO[C@H]5[C@@H]([C@H]([C@@H](O5)[C@@H](CO)O[C@H]6[C@@H]([C@H]([C@@H](O6)[C@@H](CO)O)O)O)O)O</smiles> is a sesquiterpenoid glycoside obtained from Helminthosporium sacchari with formula C39H64O22. It is a carbobicyclic compound, a carbohydrate derivative, a sesquiterpenoid and a glycoside.


The molecule <smiles>CCC(C)(C)N</smiles> is a primary aliphatic amine that is butan-2-amine substituted by a methyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite.


The molecule <smiles>CC1=CN(C(=O)C=C1)C2=CC=CC=C2</smiles> is a pyridone that is 2-pyridone substituted at positions 1 and 5 by phenyl and methyl groups respectively. An anti-inflammatory drug used for the treatment of idiopathic pulmonary fibrosis. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an antipyretic.


The molecule <smiles>OC[C@H]1O[C@@H](O[C@@]2(C[C@@H](O)C=C2)C#N)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@@]2(C[C@@H](O)C=C2)C#N)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A cyanogenic glycoside that is (4R)-4-hydroxycyclopent-2-ene-1-carbonitrile attached to a beta-D-glucopyranosyloxy at position 1. It is also related to or classified as beta-D-glucoside  .   It is also related to or classified as aliphatic nitrile  . It is also related to or classified as cyanogenic glycoside , monosaccharide derivative .


The molecule <smiles>C(=S)(S)S</smiles> is a chalcocarbonic acid, a thiocarbonyl compound and a one-carbon compound. It is a conjugate acid of a hydrogen trithiocarbonate.


The molecule <smiles>COc1cc2C[C@H](C)[C@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> <smiles>COc1cc2C[C@H](C)[C@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> is Yunnankadsurin B. It has the role of metabolite . It is also related to or classified as tannin .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)CC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCC(O)CC(O)=O</smiles> is A long-chain fatty acid that is icosanoic acid carrying a 3-hydroxy substituent. It has the role of metabolite . Its functional parent is icosanoic acid . It is a conjugate acid of 3-hydroxyicosanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as 3-hydroxy fatty acid  .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1cccc(c1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1cccc(c1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 3-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope . It is also related to or classified as polypeptide  . It is also related to or classified as lipopeptide .


The molecule <smiles>CC1(C2CC1C(=C)C(C2)O)C</smiles> is a pinane monoterpenoid that is a bicyclo[3.1.1]heptane substituted by two methyl groups at position 6, a methylidene group at position 2 and a hydroxy group at position 3. It has a role as a GABA modulator, a plant metabolite, a volatile oil component and a mouse metabolite. It is a pinane monoterpenoid, a secondary alcohol and a carbobicyclic compound.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> is N-[(5S,6S,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CN)O)O)N)N)N)O)CO)CO)O)O</smiles> is an aminoglycoside derived from neomycin and consisting of neamine substituted at position 3 by a 2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-beta-D-ribofuranosyl group. It is a conjugate base of a 2'''-acetyl-6'''-hydroxyneomycin C(4+).


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


The molecule <smiles>CSCC[C@@H](C(=O)O)N</smiles> is the L-enantiomer of methionine. It has a role as a nutraceutical, a micronutrient, an antidote to paracetamol poisoning, a human metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a methionine and a L-alpha-amino acid. It is a conjugate base of a L-methioninium. It is a conjugate acid of a L-methioninate. It is an enantiomer of a D-methionine. It is a tautomer of a L-methionine zwitterion.


The molecule <smiles>COc1cc2[C@H](OC(=O)C(\C)=C/C)[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> <smiles>COc1cc2[C@H](OC(=O)C(\C)=C/C)[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> is A  lignan with a dibenzocyclooctadiene skeleton attached to a fatty acid ester and acetate side chains. It is isolated from Kadsura ananosma and has been shown to exhibit neuroprotective activity. It has the role of metabolite . It has the role of neuroprotective agent . Its functional parent is angelic acid . It is also related to or classified as lignan  .  It is also related to or classified as fatty acid ester  .   It is also related to or classified as acetate ester  . It is also related to or classified as aromatic ether , oxacycle , organic heterotetracyclic compound .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A polypeptide mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope . It is also related to or classified as polypeptide  . It is also related to or classified as lipopeptide .


The molecule <smiles>C1CC(=O)C(C1CC(=O)[O-])C/C=C\\CCOS(=O)(=O)[O-]</smiles> is a 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfate groups of 12-sulfojasmonic acid. Major species at pH 7.3 It is a 5-oxo monocarboxylic acid anion and an organosulfate oxoanion.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CC=CC=C3F)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CC=CC=C3F)C)OC)C</smiles> is N-[(5S,6S,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COS(=O)(=O)O</smiles> is an alkyl sulfate that is the monomethyl ester of sulfuric acid. It is a one-carbon compound and an alkyl sulfate. It is a conjugate acid of a methyl sulfate(1-).


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(=O)[O-])NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CCC(=O)N)[NH3+]</smiles> is a peptide cation obtained from the protonation of the N-terminus amino group and L-arginyl side chains, and deprotonation of the C-terminus carboxy group of apelin-12. It is the major species at pH 7.3. It is a conjugate acid of an apelin-12.


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


The molecule <smiles>C1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)O</smiles> is a monocarboxylic acid in which one of the alpha-hydrogens is substituted by a biphenyl-4-yl group. An active metabolite of fenbufen, it is used as a topical medicine to treat muscle inflammation and arthritis. It has a role as a non-steroidal anti-inflammatory drug. It is a member of biphenyls and a monocarboxylic acid. It contains a biphenyl-4-yl group. It derives from an acetic acid.


The molecule <smiles>COc1cc2[C@H](OC(=O)C(\C)=C\C)[C@@H](C)[C@@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> <smiles>COc1cc2[C@H](OC(=O)C(\C)=C\C)[C@@H](C)[C@@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> is Ananosin A. It has the role of metabolite . It is also related to or classified as aromatic ether , organic heterotetracyclic compound , alpha,beta-unsaturated carboxylic ester .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O)O[C@@H]4[C@H](C(O[C@@H]([C@H]4O)CO)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O)O[C@@H]4[C@H](C(O[C@@H]([C@H]4O)CO)O)O</smiles> is an amino tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-(1->3)-linkages. It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>C/C/1=C/C[C@H]([C@H]([C@H]2[C@@](O2)(C[C@H]([C@@H]1O)O)C)O)C(C)C</smiles> is a germacrane sesquiterpenoid that is 4,5-epoxygermacra-9Z-ene substituted by hydroxy groups at positions 1, 2 and 6. Isolated from Santolina insularis, it exhibits cytotoxicity against human colon carcinoma cell line. It has a role as a metabolite and an antineoplastic agent. It is a germacrane sesquiterpenoid, a triol and an epoxide.


The molecule <smiles>CC(C)(C=C)[C@]12C=C(C(=O)N\\3[C@@]1(NC(=O)/C3=C\\C4=CN=CN4)N(C5=CC=CC=C25)O)O</smiles> is an indole alkaloid with a tetracyclic skeleton that is isolated from Penicillium chrysogenum. It has a role as a mycotoxin and an antibacterial agent. It is an enol, an indole alkaloid, a member of imidazoles, a lactam, an organic heterotetracyclic compound and an olefinic compound.


The molecule <smiles>[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)C)c2ccccc12</smiles> <smiles>[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)C)c2ccccc12</smiles> is an unsymmetrical cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has the role of fluorochrome . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as cyanine dye , quinolinium ion , benzoxazolium ion .


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


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CC[C@@H](C4)O)C</smiles> is a 3beta-hydroxy steroid that is 3beta-hydroxyandrost-5-ene carrying an additional hydroxy group at position 17beta. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of an androstane.


The molecule <smiles>COc1cc2C[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> <smiles>COc1cc2C[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> is Kadsurin, (-)-. It has the role of metabolite . It is also related to or classified as tannin .


The molecule <smiles>[H]C12SC(C)(C)[C@@H](N1C(Cc1ccccc1)=NC2C(O)=O)C(O)=O</smiles> <smiles>[H]C12SC(C)(C)[C@@H](N1C(Cc1ccccc1)=NC2C(O)=O)C(O)=O</smiles> is A penillic acid having a benzyl substituent at the 5-position. It is also related to or classified as penillic acid  .


The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)O)O)O</smiles> is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 7, 8 and 3' and hydroxy groups at positions 5, 6 and 4'. It has a role as a plant metabolite. It is a trimethoxyflavone and a trihydroxyflavone. It derives from a flavone.


The molecule <smiles>C1=CC=C(C=C1)CC(C(=O)[O-])O</smiles> is a 2-hydroxy carboxylate that results from the removal of a proton from the carboxylic acid group of 3-phenyllactic acid. It derives from a lactate. It is a conjugate base of a 3-phenyllactic acid.


The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a dihydroxyflavone that is tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether in which the hydroxy hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dimethoxyflavone, a glycosyloxyflavone, a monohydroxyflavone, a monosaccharide derivative and a polyphenol. It derives from a 3',5'-di-O-methyltricetin and a (-)-(7R,8S)-guaiacylglycerol.


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


The molecule <smiles>C1=CC(=C(C(=C1)[O-])C(=O)O)O</smiles> is a dihydroxybenzoate that is the conjugate base of 2,6-dihydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 2,6-dihydroxybenzoic acid.


The molecule <smiles>COc1cc2C[C@@H](C)[C@@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> <smiles>COc1cc2C[C@@H](C)[C@@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> is Isogomisin O. It has the role of metabolite . It is also related to or classified as tannin .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCC1CCSS1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCC1CCSS1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A twelve-membered oligopeptide comprising AcAsp, N(6)-[lipoyl]-Lys, Ala, Thr, Ile, Gly, Phe, Glu, Val, Gln, Glu and Glu residues joined in sequence. It is also related to or classified as polypeptide  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O</smiles> is an amino trisaccharide consisting of beta-lactose and 2-acetamido-2-deoxy-alpha-D-galactopyranose joined by a (1->6) glycosidic bond. It is an amino trisaccharide and a member of acetamides. It derives from a beta-lactose.


The molecule <smiles>C/C/1=C\\CC/C(=C/CC2(CCC(C=C2CC1)(C)C)C)/C</smiles> is a bicyclic diterpene consisting of 2,3,5,6,9,10,13,13a-octahydro-1H-benzo[11]annulene carrying five methyl substituents at positions 3, 3, 7, 11 and 13a. It has a role as a plant metabolite. It is a diterpene, a carbobicyclic compound and a polycyclic olefin.


The molecule <smiles>[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Oc4ccccc4N3C)c3ccccc23)c2ccccc12</smiles> <smiles>[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Oc4ccccc4N3C)c3ccccc23)c2ccccc12</smiles> is the tetracation of YoYo-1 dye. It has the role of fluorochrome . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as cyanine dye , quinolinium ion , benzoxazolium ion .


The molecule <smiles>S(OC1=CC=C(C=2C(=O)C=3C(OC2)=CC(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)=CC3[O-])C=C1)(O)(=O)=O.[Na+].[Na+]</smiles> <smiles>S(OC1=CC=C(C=2C(=O)C=3C(OC2)=CC(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)=CC3[O-])C=C1)(O)(=O)=O.[Na+].[Na+]</smiles> is genistein 7-glucuronide-4'-sulfate. 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](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-42682. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC(=C1)S(=O)(=O)O)S(=O)(=O)O</smiles> is a member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at positions 1 and 3 respectively. It has a role as a metabolite.


The molecule <smiles>CCCC(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(=O)C(\C)=C/C)c2cc(OC)c(OC)c(OC)c2-c2c1cc1OCOc1c2OC</smiles> <smiles>CCCC(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(=O)C(\C)=C/C)c2cc(OC)c(OC)c(OC)c2-c2c1cc1OCOc1c2OC</smiles> is A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is angelic acid . It is also related to or classified as lignan  .    It is also related to or classified as butyrate ester  . It is also related to or classified as enoate ester  . It is also related to or classified as aromatic ether , oxacycle , organic heterotetracyclic compound .


The molecule <smiles>CO[C@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS(O)(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS(O)(=O)=O)[C@H]3NS(O)(=O)=O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O</smiles> <smiles>CO[C@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS(O)(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS(O)(=O)=O)[C@H]3NS(O)(=O)=O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O</smiles> is A synthetic pentasaccharide which, apart from the O-methyl group at the reducing end of the molecule, consists of monomeric sugar units which are identical to a sequence of five monomeric sugar units that can be isolated after either chemical or enzymatic cleavage of the polymeric glycosaminoglycans heparin and heparan sulfate. It has the role of anticoagulant . Its functional parent is normethylfondaparinux . It is a conjugate acid of fondaparinux(10-) . It is also related to or classified as amino sugar , oligosaccharide sulfate , pentasaccharide derivative .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an amino trisaccharide consisting of an N-acetyl-D-glucosamine flanked by two D-galactose residues in a linear sequence with (1->4) and (1->4) linkages. It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C1=CC(=NC(=C1)C(=O)[O-])C(=O)O</smiles> is a carboxypyridinecarboxylate that is the conjugate base of dipicolinic acid. It is a conjugate base of a dipicolinic acid. It is a conjugate acid of a dipicolinate(2-).


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


The molecule <smiles>CC(C)CCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxoisooctadecanoic acid. It is a methyl-branched fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a long-chain 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 3-oxoisooctadecanoyl-CoA(4-).


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)O)OO</smiles> is an hydroperoxy(hydroxy)icosatetraenoate that is the conjugate base of (5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoic acid; major species at pH 7.3. It is a conjugate base of a (5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoic acid.