The molecule <smiles>[C@@H]1(O)[C@H](O)[C@H]([C@H](O[C@@H]2[C@H](C(O[C@@H]([C@H]2O)CO)O)NC(C)=O)O[C@@H]1CO)O[C@@H]3O[C@H]([C@H](C[C@@H]3O)O)C</smiles> <smiles>[C@@H]1(O)[C@H](O)[C@H]([C@H](O[C@@H]2[C@H](C(O[C@@H]([C@H]2O)CO)O)NC(C)=O)O[C@@H]1CO)O[C@@H]3O[C@H]([C@H](C[C@@H]3O)O)C</smiles> is an amino trisaccharide which has an N-acetyl-D-glucosamine unit at the reducing end with an alpha-L-colitosyl-(1->2)-beta-D-galactosyl group attached at the 3-position. It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide , deoxy oligosaccharide derivative .


The molecule <smiles>C1CC1COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)OC(F)F</smiles> is a benzamide obtained by formal condensation of the carboxy group of 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid with the amino group of 3,5-dichloropyridin-4-amine. Used for treatment of bronchial asthma and chronic obstructive pulmonary disease. It has a role as a phosphodiesterase IV inhibitor and an anti-asthmatic drug. It is a member of benzamides, a chloropyridine, an aromatic ether, an organofluorine compound and a member of cyclopropanes.


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CS(=O)(=O)[O-])=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CS(=O)(=O)[O-])=O)[O-])[C@@H](O)[C@H]3O</smiles> is major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(C[C@@H](C(=O)O)N)[C@H](CN)O</smiles> is a 5-hydroxylysine consisting of L-lysine having an (R)-hydroxy group at the 5-position. It has a role as a human metabolite. It is a 5-hydroxylysine and a hydroxy-L-lysine. It is a conjugate base of an erythro-5-hydroxy-L-lysinium(1+).


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O)O</smiles> is a cardiolipin in which all four phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a tetralinoleoyl cardiolipin(2-).


The molecule <smiles>[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)C=CC[C@@]21[H]</smiles> <smiles>[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)C=CC[C@@]21[H]</smiles> is A steroid comprising androstane having a C=C double bond at the 16(17)-position. It is also related to or classified as steroid  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)COC(=O)C)O)O)O)O)O</smiles> is a disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent and a plant metabolite. It is a dihydroxyanthraquinone, a disaccharide derivative and an acetate ester. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[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)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO</smiles> is N-[(2R,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-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>COC(=O)CCC(=O)C[NH3+].[Cl-]</smiles> is the hydrochloride salt of methyl 5-aminolevulinate. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells. It has a role as an antineoplastic agent, a photosensitizing agent, a prodrug and a dermatologic drug. It contains a methyl 5-aminolevulinate.


The molecule <smiles>N1([O])C(C(CC1(C)C)C(=O)O)(C)C</smiles> <smiles>N1([O])C(C(CC1(C)C)C(=O)O)(C)C</smiles> is 3-carboxy-PROXYL. Its functional parent is PROXYL . It is also related to or classified as aminoxyls , pyrrolidinecarboxylic acid .


The molecule <smiles>C(=N)(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(O)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)CCC2)=O)CCC1)N)N</smiles> <smiles>C(=N)(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(O)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)CCC2)=O)CCC1)N)N</smiles> is an eight-membered oligopeptide comprising Arg, Pro, Pro, Gly, Phe, Ser, Pro and Phe residues joined in sequence. It is an analogue of bradykinin lacking the Arg residue at position 9. It has the role of bradykinin receptor B2 agonist . It is also related to or classified as oligopeptide  .


The molecule <smiles>C1=C(OC(=C1)C=O)CO</smiles> is a member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo. It has a role as an indicator and a Maillard reaction product. It is a member of furans, an arenecarbaldehyde and a primary alcohol.


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)NC(=O)C</smiles> is a GDP-hexose having N-acetyl-alpha-D-perosamine as the hexose fragment. It derives from a perosamine. It is a conjugate acid of a GDP-N-acetyl-alpha-D-perosamine(2-).


The molecule <smiles>O1C(C2=CC(OC)=C(OC)C(OC)=C2)=CC(=O)C3=C1C=C(O)C=C3OC</smiles> <smiles>O1C(C2=CC(OC)=C(OC)C(OC)=C2)=CC(=O)C3=C1C=C(O)C=C3OC</smiles> is 7-hydroxy-5,3',4',5'-tetramethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O[C@H]([C@@H](CC)C)C([O-])=O</smiles> <smiles>O[C@H]([C@@H](CC)C)C([O-])=O</smiles> is A 2-hydroxy-3-methylpentanoate in which the stereocentres at positions 2 and 3 both have R-configuration. It is also related to or classified as 2-hydroxy-3-methylpentanoate  . It is also related to or classified as (2R)-2-hydroxy fatty acid anion  .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=CC=C3)OC)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=CC=C3)OC)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(3-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC</smiles> is a monomethoxyflavone that is sideroxylin in which the methyl group at position 8 is replaced by a hydrogen. It has been found in Hydrastis canadensis and Eucalyptus species. It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a sideroxylin.


The molecule <smiles>C(CCN)C[C@@H](C(=O)[O-])N</smiles> is an optically active form of lysinate having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a lysinate and a L-alpha-amino acid anion. It is a conjugate base of a L-lysine. It is an enantiomer of a D-lysinate.


The molecule <smiles>O1[C@H](O[C@H]2[C@@H](O)[C@H](OC(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]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)[C@H]1CO</smiles> <smiles>O1[C@H](O[C@H]2[C@@H](O)[C@H](OC(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]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)[C@H]1CO</smiles> is an amino tetrasaccharide that is 3-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-D-galactopyranose in which the acetamidoglucosyl group has been glycosylated at positions 3 and 4 by beta-D-galactosyl and alpha-L-fucosyl groups, respectively.  It is also related to or classified as oligosaccharide  . It is also related to or classified as acetamides , amino tetrasaccharide .


The molecule <smiles>C([C@@H]1[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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O</smiles> is a glucotetraose consisting of an alpha-D-glucopyranosyl group, two beta-D-glucopyranosyl groups, and a further alpha-D-glucopyranosyl group joined in sequence by three (1->3) glycosidic bonds. It is an oligosaccharide and a glucotetraose.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=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>CCCCCCCCCCCCCCCCCCCC(=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-oxo-fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodocosanoic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is 3-oxodocosanoic acid . It is a conjugate acid of 3-oxodocosanoyl-CoA(4-) . It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  .


The molecule <smiles>C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](CC3)CC(C)O)=O</smiles> <smiles>C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](CC3)CC(C)O)=O</smiles> is A natural pigment produced by fungi, major tautomer defined by heteronuclear multiple bond correlation (HMBC). Its functional parent is 1,4-naphthoquinone . It is also related to or classified as 1,4-naphthoquinones .


The molecule <smiles>CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC</smiles> is a member of the class of piperidines that is the 4-acetyl-2-methoxyphenyl ether of 3-(piperidin-1-yl)propan-1-ol which is substituted at position 4 of the piperidine ring by a 6-fluoro-1,2-benzoxazol-3-yl group. A member of the group of second generation antipsychotics (also known as an atypical antipsychotics), it is used for the treatment of schizophrenia. It has a role as a serotonergic antagonist, a dopaminergic antagonist and a second generation antipsychotic. It is a monoamine, an organofluorine compound, a tertiary amino compound, a methyl ketone, a member of 1,2-benzoxazoles, a member of piperidines, an aromatic ether and an aromatic ketone.


The molecule <smiles>CCC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)CC)CC)CC)CC)C(C3=O)(CC)CC)CC.[Pt+2]</smiles> is a platinum(II) porphyrin compound having a 2-keto group and eight ethyl substituents in the 3-, 3-, 7-, 8-, 12-, 13-, 17- and 18-positions. It has a role as a fluorochrome.


The molecule <smiles>[203Tl]</smiles> <smiles>[203Tl]</smiles> is the stable isotope of thallium with relative atomic mass 202.9723. The least abundant (29.524 atom percent) isotope of naturally occurring thallium. It is also related to or classified as thallium atom  .


The molecule <smiles>CC(C)CCC/C(=C/CC/C(=C/CC/C(=C\\CCC(C)CCO)/C)/C)/C</smiles> is any one of a group of polyprenols made up of varying numbers of cis-linked isoprene units, terminating in an alpha-saturated isoprenoid group containing an alcohol functional group. Dolichol used by archaea is is generally much shorter (C55-C60) than that used by eukaryotes and may have additional saturation positions in the chain. It is an isoprenoid and a polyprenol.


The molecule <smiles>CC(=O)NC(CC1=CN=CN1)C(=O)O</smiles> is a histidine derivative that is histidine in which one of the hydrogens of the alpha-amino group is substituted by an acetyl group. It is a histidine derivative and a N-acetyl-amino acid.


The molecule <smiles>C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O</smiles> is a pyrimidine ribonucleoside 5'-monophosphate having 6-carboxyuracil as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an orotidine 5'-phosphate(3-).


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@H](C)CO</smiles> is (8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C(=C1)C[C@@H](C(=O)O)N)O</smiles> is a 2-hydroxyphenylalanine that has L-configuration. It has a role as a human metabolite. It is an enantiomer of a D-o-tyrosine.


The molecule <smiles>C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](C[C@@H]3O)CC(C)O)=O</smiles> <smiles>C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](C[C@@H]3O)CC(C)O)=O</smiles> is A natural pigment produced by fungi, major tautomer defined by heteronuclear multiple bond correlation (HMBC). Its functional parent is 1,4-naphthoquinone . It is also related to or classified as 1,4-naphthoquinones .


The molecule <smiles>C1CC(CCC1C2=CC=CC=C2)N3CCN(CC3)C(=O)C4=CC=C(C=C4)F</smiles> <smiles>C1CC(CCC1C2=CC=CC=C2)N3CCN(CC3)C(=O)C4=CC=C(C=C4)F</smiles> is (4-fluorophenyl)-[4-(4-phenylcyclohexyl)-1-piperazinyl]methanone. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a N-acylsphingosine in which the ceramide N-acyl group is specified as eicosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d38:1). It derives from an icosanoic acid.


The molecule <smiles>N1C(N=C2C(C1=O)=NC=C(N2CCCCO)C)=O</smiles> <smiles>N1C(N=C2C(C1=O)=NC=C(N2CCCCO)C)=O</smiles> is A pteridine that is lumazine substituted with a 4-hydroxybutyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). Its functional parent is lumazine . It is also related to or classified as pteridines .


The molecule <smiles>C[C@@H]1[C@H](C[C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is a nucleotide-sugar oxoanion that is the dianion of CDP-3,6-dideoxy-D-glucose, arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a CDP-3,6-dideoxy-D-glucose.


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CSSC[C@@H](C(=O)NC3=CC4=CC=CC=C4C=C3)N)N</smiles> is an L-cysteine derivative that is the amide obtained by formal condensation of the carboxy groups of L-cystine with the amino groups from two molecules of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, a L-cysteine derivative, an amino acid amide, an organic disulfide and a dicarboxylic acid diamide. It derives from a L-cystine.


The molecule <smiles>CCCCC/C=C\\C[C@]1(C=C(C(=O)[C@@H]1[C@H]([C@@H]([C@H](CCCC(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)Cl)OC(=O)C</smiles> is a clavulone that is a chlorinated prostanoid isolated from marine corals. It is a clavulone, a methyl ester, an acetate ester and an alpha-chloroketone.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a linear pentasaccharide consisting of two galactosyl residues, an N-acetylglucosaminyl residue, a further galactosyl residue and a glucosyl residue (at the reducing end), linked in sequence as shown.


The molecule <smiles>C1=CC=CC(C(N)=[NH2+])=C1</smiles> <smiles>C1=CC=CC(C(N)=[NH2+])=C1</smiles> is A carboxamidinium ion obtained by protonation of  the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of benzamidine . It is also related to or classified as carboxamidinium ion .


The molecule <smiles>C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](CC3)CC(C)=O)=O</smiles> <smiles>C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](CC3)CC(C)=O)=O</smiles> is A natural pigment produced by fungi, major tautomer defined by heteronuclear multiple bond correlation (HMBC). Its functional parent is 1,4-naphthoquinone . It is also related to or classified as 1,4-naphthoquinones .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)[C@H](CO)N)O)O)N</smiles> is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-serine. It is a purine ribonucleoside 5'-monophosphate and a L-serine derivative. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a L-seryl-AMP(1-).


The molecule <smiles>C1CC2=CC=CC=C2C(C3=CC=CC=C31)NCCCCCCC(=O)O</smiles> is a carbocyclic fatty acid that is 5-aminoheptanoic acid in which one of the hydrogens attached to the nitrogen is replaced by a 10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl group. A tricyclic antidepressant, it was never approved in the US and was withdrawn from the French market in 1999 due to concerns over abuse, dependence and severe acne. It has a role as a dopamine uptake inhibitor and an antidepressant. It is a carbocyclic fatty acid, a secondary amino compound, an amino acid and an organic tricyclic compound. It derives from a hydride of a dibenzo[a,d][7]annulene.


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


The molecule <smiles>COC1=CC=C(C=C1)C2C(OC3=C(C2=O)C=CC(=C3)O)O</smiles> is a hydroxyisoflavanone that is isoflavanone bearing hydroxy groups at the 2 and 7 positions, and a methoxy group at the 4' position. It is a lactol, a hydroxyisoflavanone and a methoxyisoflavanone.


The molecule <smiles>C1=CC=C2C(=C1)C(=C(S2)/C=C\\C(=O)C(=O)O)[O-]</smiles> is a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate in which the acyclic double bond has Z-geometry. It is a conjugate base of a cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid.


The molecule <smiles>CC(=O)N(CCCC[C@@H](C(=O)[O-])[NH3+])O</smiles> is zwitterionic form of N(6)-acetyl-N(6)-hydroxy-L-lysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It is a tautomer of a N(6)-acetyl-N(6)-hydroxy-L-lysine.


The molecule <smiles>[H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1</smiles> <smiles>[H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1</smiles> is an N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have R configuration. The active enantiomer of formoterol, it is administered by inhalation (generally as the tartrate salt) as a direct-acting sympathomimetic and  bronchodilator for the treatment of chronic obstructive pulmonary disease (any progressive respiratory disease that makes it harder to breathe over time, such as chronic bronchitis and emphysema). It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It has the role of anti-asthmatic drug . It is also related to or classified as N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide  .


The molecule <smiles>O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H](O)[C@@H]1NC(=O)C)C)[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)C)[C@H](O[C@@H](O)[C@@H]1NC(=O)C)C)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A branched trisaccharide that is 2-acetamido-beta-D-quinovose (= 2-acetamido-2,6-dideoxy-beta-D-glucopyranose) which has been glycosylated at positions 3 and 4 by beta-D-galactopyranosyl and alpha-L-fucopyranosyl (= 6-deoxy-alpha-L-galactopyranosyl) groups, respectively. It is also related to or classified as glycoside  .


The molecule <smiles>CCC(C)CCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O</smiles> is a teicoplanin A2 that has 8-methyldecanoyl as the variable N-acyl group. It has a role as a bacterial metabolite.


The molecule <smiles>C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](C[C@@H]3O)CC(C)=O)=O</smiles> <smiles>C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](C[C@@H]3O)CC(C)=O)=O</smiles> is A natural pigment produced by fungi, major tautomer defined by heteronuclear multiple bond correlation (HMBC). Its functional parent is 1,4-naphthoquinone . It is also related to or classified as 1,4-naphthoquinones .


The molecule <smiles>CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]</smiles> is a trinitrotoluene having the nitro groups at positions 2, 4 and 6. It has a role as an explosive. It derives from a 1,3,5-trinitrobenzene.


The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)[NH3+])O</smiles> is an anthracycline cation that is the conjugate acid of doxorubicin, arising from protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a doxorubicin.


The molecule <smiles>Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3ccc(cc23)N=C=S)c1</smiles> <smiles>Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3ccc(cc23)N=C=S)c1</smiles> is the 6-isomer of fluorescein isothiocyanate. It is also related to or classified as fluorescein isothiocyanate .


The molecule <smiles>C[C@H]1/C=C/C=C/2\\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)NC(=O)C)OC)OC)\\C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C(C)C)C)O</smiles> is an avermectin analogue that is eprinomectin B1a in which the butan-2-yl substituent of the spiroketal moiety is replaced by an isopropyl group. It is an avermectin analogue, a member of acetamides, a semisynthetic derivative, an organic heteropentacyclic compound, a spiroketal and a disaccharide derivative.


The molecule <smiles>O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@H]1CO</smiles> is an amino trisaccharide consisting of a beta-D-mannopyranose residue and two 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CCCCCCCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O</smiles> is a hydroxypiperidine that is deoxynojirimycin (duvoglustat) in which the amino hydrogen is replaced by a nonyl group. It has a role as an EC 3.2.1.45 (glucosylceramidase) inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an antiviral agent. It is a hydroxypiperidine and a tertiary amino compound. It derives from a duvoglustat.


The molecule <smiles>C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)/CO</smiles> is a organophosphate oxoanion that is ADP(3-) substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group; major structure at pH 7.3. It derives from an ADP(3-). It is a conjugate base of a 9-ribosyl-trans-zeatin 5'-diphosphate.


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO)O[C@H]2[C@H](O)[C@H](O[C@@H](O)[C@@H]2O)CO)[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](O[C@@H]([C@H]1O)CO)O[C@H]2[C@H](O)[C@H](O[C@@H](O)[C@@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose composed of three beta-D-glucose units joined by two (1->3)-linkages. It is also related to or classified as glucotriose .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a docosahexaenoate and a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative. It is a conjugate base of an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>CCCCC/C=C\\CC(=O)/C=C/C=C/C=C/[C@H](CCCC(=O)[O-])O</smiles> is a leukotriene anion that is the conjugate base of 12-oxo-6-trans-leukotriene B4, obtained by deprotonation of the carboxylic acid function; major species at pH 7.3. It is a leukotriene anion, a hydroxy polyunsaturated fatty acid anion, a long-chain fatty acid anion and an oxo fatty acid anion. It derives from a 6-trans-leukotriene B4(1-). It is a conjugate base of a 12-oxo-6-trans-leukotriene B4.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCCCN)CO)O)OC(=O)C)O)O</smiles> is a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2-O-acetyl-6-deoxy-alpha-L-talosyl residue. It is a disaccharide derivative and a glycoside.


The molecule <smiles>CN1N=CC=C1C(=O)NC1=CC=C(C=C1C)N=NC1=C(C)C=CC=C1</smiles> <smiles>CN1N=CC=C1C(=O)NC1=CC=C(C=C1C)N=NC1=C(C)C=CC=C1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 1-methyl-1H-pyrazole-5-carboxylic acid with the amino group of 2-methyl-4-[(2-methylphenyl)diazenyl]aniline. It is a potent aryl hydrocarbon receptor (AhR) antagonist (IC50 = 30 nM). It has the role of aryl hydrocarbon receptor antagonist . Its functional parent is 1-methyl-pyrazole-5-carboxylic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrazoles , toluenes , monoazo compound , aromatic amide .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[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=C(C=C4)OC)[C@@H](C)CO</smiles> is N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-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>Oc1cc(C([O-])=O)c(O)c2ccccc12</smiles> <smiles>Oc1cc(C([O-])=O)c(O)c2ccccc12</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 1,4-dihydroxy-2-naphthoic acid. It has the role of Escherichia coli metabolite . Its functional parent is 2-naphthoate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)OP(=O)(O)OCCCN)CO)CO)O)O</smiles> is an amino sugar phosphate that is 4-O-(N-acetyl-alpha-D-glucosaminylphospho)-N-acetyl-alpha-D-glucosamine linked glycosidically to a (3-aminopropoxy)(hydroxy)phosphoryl group. It is a conjugate acid of a 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate(2-).


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O</smiles> is a member of the class of flavonols that is kaempferol which is substituted at position 8 by a 3-methylbut-2-en-1-yl group and in which the hydroxy groups at positions 3, 4', and 7 have been converted to the corresponding 6-deoxy-alpha-L-mannopyranoside, methyl ether, and beta-D-glucopyranoside, respectively. A phoshphodiesterase-5 inhibitor, it is obtained from several species of plants in the genus Epimedium and is thought to be the main active ingredient of the Chinese herbal medicine Herba Epimedii (yinyanghuo). It has a role as a bone density conservation agent, a phytoestrogen, an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor and an antioxidant. It is a glycosyloxyflavone and a member of flavonols.


The molecule <smiles>C(C(CC([O-])=O)OC(C(C(=O)[O-])C)=O)[N+](C)(C)C</smiles> <smiles>C(C(CC([O-])=O)OC(C(C(=O)[O-])C)=O)[N+](C)(C)C</smiles> is A dicarboxylic acid monoanion that is the conjugate base of O-methylmalonylcarnitine; major species at pH 7.3. It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>ClC1=C(Cl)C(C(Cl)=C1Cl)=C1C(Cl)=C(Cl)C(Cl)=C1Cl</smiles> <smiles>ClC1=C(Cl)C(C(Cl)=C1Cl)=C1C(Cl)=C(Cl)C(Cl)=C1Cl</smiles> is perchlorofulvalene. It is also related to or classified as chlorocarbon  . It is also related to or classified as fulvalenes  .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (6R)-6-hydroxyheptanoic acid with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, used by the nematode Caenorhabditis elegans as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause. It has also been found in Pristionchus pacificus and the sour paste nematode Panagrellus redivivus. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (6R)-6-hydroxyheptanoic acid. It is a conjugate acid of an ascr#1(1-).


The molecule <smiles>CC(C)CNC1=C2C(=NC(=N1)N)N(C=N2)[C@@H]3C[C@@H](C=C3)CO</smiles> is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by an isobutylamino group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.


The molecule <smiles>[H]C(=C([H])C1=CC=C(OC)C(OC)=C1)C(=O)C([H])=C(O)C([H])=C([H])C2=CC=C(OC)C(OC)=C2</smiles> <smiles>[H]C(=C([H])C1=CC=C(OC)C(OC)=C1)C(=O)C([H])=C(O)C([H])=C([H])C2=CC=C(OC)C(OC)=C2</smiles> is dimethylcurcumin. It has the role of androgen antagonist . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC[C@@]12C=CC[NH+]3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)O)C</smiles> is the conjugate acid of 11-O-demethyl-17-O-deacetylvindoline arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of an 11-O-demethyl-17-O-deacetylvindoline.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>C(=[NH2+])(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C([O-])=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)CCC2)=O)CCC1)[NH3+])N</smiles> <smiles>C(=[NH2+])(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C([O-])=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)CCC2)=O)CCC1)[NH3+])N</smiles> is A peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of [des-Arg(9)]-bradykinin; major species at pH 7.3. It has the role of bradykinin receptor B2 agonist . It is a conjugate acid of [des-Arg(9)]-bradykinin . It is also related to or classified as peptide cation .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCO</smiles> is a long chain fatty alcohol that is octadecanol containing two double bonds located at positions 9 and 12 (the 9Z,12Z-geoisomer). It is a long-chain primary fatty alcohol and a fatty alcohol 18:2.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](COP(O)(=O)OC[C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)COP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](COP(O)(=O)OC[C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)COP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO</smiles> is A Staphylococcus aureus wall technoic acid (WTA) fragment consisting of a chain of three ribitol 5-phosphate (RboP) residues modified with a beta-D-GlcNAc residue linked to C-4 of the central RboP residue. It is also related to or classified as S. aureus wall teichoic acid glycoform .


The molecule <smiles>[H][C@@]12C[C@@H](CC[C@@]1(C)CCCC2=C)C(C)(C)O</smiles> <smiles>[H][C@@]12C[C@@H](CC[C@@]1(C)CCCC2=C)C(C)(C)O</smiles> is A carbobicyclic compound that is trans-decalin substituted at positions 2, 4a, and 8 by 2-hydroxypropan-2-yl, methyl and methylidene groups, respectively (the 2R,4aR,8aS-diastereoisomer). It has the role of volatile oil component . It is also related to or classified as tertiary alcohol  . It is also related to or classified as carbobicyclic compound , eudesmane sesquiterpenoid .


The molecule <smiles>C(C(=O)O)(C(=O)O)O</smiles> is a dicarboxylic acid that is malonic acid substituted by a hydroxy group at position 2. It has a role as a plant metabolite. It derives from a malonic acid. It is a conjugate acid of a hydroxymalonate(1-) and a hydroxymalonate.


The molecule <smiles>CC[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a docosanoid anion. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoate.


The molecule <smiles>C1=CC(=CC=C1CO)S(=O)(=O)[O-]</smiles> is an arenesulfonate that is the conjugate base of 4-(hydroxymethyl)benzenesulfonic acid, obtained by deprotonation of the sulfonic acid group. It is a conjugate base of a 4-(hydroxymethyl)benzenesulfonic acid.


The molecule <smiles>[H]C(N=C(O)C([H])(OC1([H])C([H])(N=C(O)C)C2([H])OCC([H])(O2)C1([H])OC3([H])OC([H])(CO)C([H])(O)C([H])(O)C3([H])N=C(O)C)C)(C(O)=NC([H])(C(=O)O)CCC(O)=NC([H])(C(=O)N=C(O)C([H])(N)C)CCCC([H])(N)C(=O)O)C</smiles> <smiles>[H]C(N=C(O)C([H])(OC1([H])C([H])(N=C(O)C)C2([H])OCC([H])(O2)C1([H])OC3([H])OC([H])(CO)C([H])(O)C([H])(O)C3([H])N=C(O)C)C)(C(O)=NC([H])(C(=O)O)CCC(O)=NC([H])(C(=O)N=C(O)C([H])(N)C)CCCC([H])(N)C(=O)O)C</smiles> is tracheal cytotoxin. It has the role of toxin . It is also related to or classified as organic molecular entity .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)CO)[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](O)[C@H](O[C@H]1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of alpha-D-glucopyranose, beta-D-glucopyranose and D-glucopyranose attached in sequence by (1->2) and (1->6) glycosidic linkages. It is also related to or classified as glucotriose .


The molecule <smiles>C=C(C[C@@H](C(=O)[O-])[NH3+])C(=O)N</smiles> is zwitterionic form of 4-methylene-L-glutamine having an anionic carboxy group and a cationic amino group; major species at pH 7.3. It is a tautomer of a 4-methylene-L-glutamine.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H](COP(O)(=O)OC[C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)COP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H](COP(O)(=O)OC[C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)COP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO</smiles> is A Staphylococcus aureus wall technoic acid (WTA) fragment consisting of a chain of three ribitol 5-phosphate (RboP) residues modified with an alpha-D-GlcNAc residue linked to C-4 of the central RboP residue. It is also related to or classified as S. aureus wall teichoic acid glycoform .


The molecule <smiles>C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC(=C3O2)O)O</smiles> is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 5 and 8. It has a role as a plant metabolite.


The molecule <smiles>C1=2C3=C4C5=C(C(=O)C(=C4C[C@@H](C)O)OC)C(O)=CC6=C5C1=C(C=C(C2C(=O)C(=C3C[C@@H](C)O)OC)O)OCO6</smiles> <smiles>C1=2C3=C4C5=C(C(=O)C(=C4C[C@@H](C)O)OC)C(O)=CC6=C5C1=C(C=C(C2C(=O)C(=C3C[C@@H](C)O)OC)O)OCO6</smiles> is an organic heterohexacyclic compound that is perylo[1,12-def][1,3]dioxepine-6,11-dione substituted by hydroxy groups at positions 5 and 12, by methoxy groups at positions 7 and 10, and by 2-hydroxypropyl groups at positions 8 and 9 (the R,R-stereoisomer). It is a phytotoxin which was first isolated from the pathogenic soybean fungus, Cercospora kikuchii and later found in multiple members of the genus Cercospora. It has the role of phytotoxin . It has the role of photosensitizing agent . It has the role of reactive oxygen species generator . It has the role of fungal metabolite . It is a conjugate acid of cercosporin(2-) . It is also related to or classified as polyketide  . It is also related to or classified as polyphenol , organic heterohexacyclic compound .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC</smiles> is 1,2-diacyl-sn-glycerol in which both the 1- and 2-acyl groups are specified as octanoyl. Formula C19H36O5. It is a 1,2-diacyl-sn-glycerol and a dioctanoylglycerol. It is an enantiomer of a 2,3-dioctanoyl-sn-glycerol.


The molecule <smiles>CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)[O-])NC(=O)CC3=CC=CS3</smiles> is a cephalosporin carboxylic acid anion having methoxy, 2-thienylacetamido and carbamoyloxymethyl side-groups, formed by proton loss from the carboxy group of the semisynthetic cephamycin antibiotic cefoxitin. It is a conjugate base of a cefoxitin.


The molecule <smiles>C=1C=C(C=CC1OS([O-])(=O)=O)O</smiles> <smiles>C=1C=C(C=CC1OS([O-])(=O)=O)O</smiles> is an organosulfonate oxoanion that is the conjugate base of quinol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has the role of marine xenobiotic metabolite . It is also related to or classified as organosulfonate oxoanion  .


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


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)[C@@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (5Z,8Z,11Z,14Z)-eicosatetraenoyl (arachidonoyl). It has a role as a metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:4. It derives from an arachidonic acid. It is a tautomer of a 2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>CC1CCC(CC1O)C(=C)C</smiles> is a p-menthane monoterpenoid that is the dihydro derivative of carveol. It has a role as an acaricide, a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid and a secondary alcohol. It derives from a carveol.


The molecule <smiles>[H][C@@]12CCCCCCCc3ccc([nH]3)[C@@]1([H])[C@]1(O[C@@H](C)C2)N=C(C[C@H]1OC)c1ccc[nH]1</smiles> <smiles>[H][C@@]12CCCCCCCc3ccc([nH]3)[C@@]1([H])[C@]1(O[C@@H](C)C2)N=C(C[C@H]1OC)c1ccc[nH]1</smiles> is A macrocycle isolated from a marine sediment-derived actinomycete, Streptomyces sp. It exhibits cytotoxicity against colon tumour cell lines. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as ether  .    It is also related to or classified as macrocycle  . It is also related to or classified as pyrroles , azaspiro compound , oxaspiro compound .


The molecule <smiles>CC(=O)OCCCCOC(=O)C</smiles> is an acetate ester obtained by the formal condensation of the two hydroxy groups of butane-1,4-diol with two molecules of acetic acid It has a role as a metabolite. It derives from a butane-1,4-diol.


The molecule <smiles>[H][C@]1(Cc2nccc3cc(OC)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC</smiles> <smiles>[H][C@]1(Cc2nccc3cc(OC)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC</smiles> is A pyridoisoquinoline consisting of emetine having a fully aromatised isoquinoline. Its functional parent is emetine . It is also related to or classified as pyridoisoquinoline .


The molecule <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@@]12C</smiles> <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@@]12C</smiles> is A  hopanoid that is hopane substituted by hydroxy groups at positions 3, 7, 15 and 22 respectively (the 3beta,7beta,15alpha-stereoisomer). It has been isolated from  Hypocrella species. It has the role of fungal metabolite .   It is also related to or classified as hopanoid  . It is also related to or classified as pentacyclic triterpenoid , tetrol .


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


The molecule <smiles>[H][C@@]1(CC[C@]2(C)C3=C(CC[C@@]2([H])C1(C)C)[C@]1(C)CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(CC[C@]2(C)C3=C(CC[C@@]2([H])C1(C)C)[C@]1(C)CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpene glycoside that is lanost-8-ene substituted by a methylidene group at position 24 and a beta-D-glucopyranosyloxy group at position 3. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has the role of EC 3.4.21.1 (chymotrypsin) inhibitor . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tetracyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 2,3-didehydroadipoyl-CoA. It is a conjugate base of a 2,3-didehydroadipoyl-CoA.


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1O</smiles> is tetraanion of 6-hydroxycyclohex-1-ene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC(=C)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]12C</smiles> <smiles>CC(=C)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]12C</smiles> is A hopanoid that is hop-22(29)-ene substituted by an acetoxy group at position 3 and a hydroxy group at position 15 (the 3beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has the role of fungal metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as acetate ester  . It is also related to or classified as hopanoid  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>[H][C@@]1(CC[C@]2(C)C3=C(CC[C@@]2([H])[C@]1(C)CO)[C@]1(C)CC[C@]([H])([C@H](C)CCC(=C)C(C)(C)O)[C@@]1(C)CC3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(CC[C@]2(C)C3=C(CC[C@@]2([H])[C@]1(C)CO)[C@]1(C)CC[C@]([H])([C@H](C)CCC(=C)C(C)(C)O)[C@@]1(C)CC3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpene glycoside that is lanost-8-ene substituted by hydroxy groups at positions 25 and 28, a methylidene group at position 24 and a beta-D-glucopyranosyloxy group at position 3. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has the role of EC 3.4.21.1 (chymotrypsin) inhibitor . It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as tetracyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC[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 (3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@@]12C</smiles> <smiles>CC(=C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@@]12C</smiles> is A  hopanoid that is hop-22(29)-ene substituted by beta-hydroxy groups at positions 3 and 7. It has been isolated from Hypocrella species. It has the role of fungal metabolite . It is also related to or classified as diol  .  It is also related to or classified as hopanoid  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)(C)O</smiles> is A  tetracyclic triterpenoid  that is lanost-8-ene substituted by hydroxy groups at positions 3 and 25, a methylidene group at position 24 and an oxo group at position 7. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against  chymotrypsin. It has the role of metabolite . It has the role of EC 3.4.21.1 (chymotrypsin) inhibitor . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as tetracyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O</smiles> is a cardiolipin 70:6(2-) obtained by deprotonation of the phosphate OH groups of 1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin.


The molecule <smiles>CC(=C)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@H](O)[C@@]12C</smiles> <smiles>CC(=C)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@H](O)[C@@]12C</smiles> is A  hopanoid that is hop-22(29)-ene substituted by hydroxy groups at positions 7 and 15 respectively. It has been isolated from Hypocrella species. It has the role of fungal metabolite . It is also related to or classified as diol  .  It is also related to or classified as hopanoid  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>[H][C@@]12CC[C@@]3(C)C4=CC[C@]5(CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)C[C@@H](OC(=O)c1ccc(O)cc1)[C@H](OC(=O)c1ccc(O)cc1)C2(C)C)C(O)=O</smiles> <smiles>[H][C@@]12CC[C@@]3(C)C4=CC[C@]5(CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)C[C@@H](OC(=O)c1ccc(O)cc1)[C@H](OC(=O)c1ccc(O)cc1)C2(C)C)C(O)=O</smiles> is A  pentacyclic triterpenoid that is the diester obtained by the condensation of the hydroxy groups of 2alpha-hydroxymaprounic acid with p-hydroxybenzoic acid. Isolated from Maprounea africana, it exhibits inhibitory activity against HIV-1 reverse transcriptase. It has the role of metabolite . It has the role of HIV-1 reverse transcriptase inhibitor . Its functional parent is 4-hydroxybenzoic acid . Its functional parent is maprounic acid . It is also related to or classified as pentacyclic triterpenoid , benzoate ester .


The molecule <smiles>C[C@@]12CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)OC)[C@@H]1CC(CC2)(C)C)C</smiles> is a pentacyclic diterpenoid with formula C31H52O2, originally isolated from the leaves of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an ether, a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)[C@@H](CC[C@H]1O[C@@]1(C)CO)COC(C)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)[C@@H](CC[C@H]1O[C@@]1(C)CO)COC(C)=O</smiles> is Hypocrellol G, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CC(C)CCCC(=O)CC(O)=O</smiles> <smiles>CC(C)CCCC(=O)CC(O)=O</smiles> is 7-methyl-3-oxooctanoic acid. Its functional parent is 7-methyloctanoic acid . It is also related to or classified as 3-oxo monocarboxylic acid .


The molecule <smiles>O[C@H]1[C@@H](O)C(NC(=O)CNC=O)O[C@@H]1COP(O)(O)=O</smiles> <smiles>O[C@H]1[C@@H](O)C(NC(=O)CNC=O)O[C@@H]1COP(O)(O)=O</smiles> is A glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. It is a conjugate acid of N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide(2-) . It is also related to or classified as glycinamide ribonucleotide(2-)  .


The molecule <smiles>[H][C@@]12CC[C@@]3(C)C4=CC[C@]5(CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)[C@H](O)C[C@H](OC(=O)c1ccc(O)cc1)C2(C)C)C(O)=O</smiles> <smiles>[H][C@@]12CC[C@@]3(C)C4=CC[C@]5(CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)[C@H](O)C[C@H](OC(=O)c1ccc(O)cc1)C2(C)C)C(O)=O</smiles> is A  pentacyclic triterpenoid that is the  benzoate ester obtained by the condensation of the 3-hydroxy group of 1beta-hydroxymaprounic acid with p-hydroxybenzoic acid. Isolated from Maprounea africana, it exhibits  inhibitory activity against HIV-1 reverse transcriptase. It has the role of metabolite . It has the role of HIV-1 reverse transcriptase inhibitor . Its functional parent is 4-hydroxybenzoic acid . Its functional parent is maprounic acid . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid , benzoate ester .


The molecule <smiles>C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)C[C@H]9[C@H](C[C@H](C1=C)O2)O[C@@H]([C@@H]9OC)C[C@@H](C[NH3+])O</smiles> is an organic cation that is the conjugate acid of eribulin, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eribulin.


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)NC4CCCCC4</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)NC4CCCCC4</smiles> is 3-cyclohexyl-1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]12C)OC(C)=O)[C@@H](CC[C@H]1O[C@@]1(C)CO)COC(C)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]12C)OC(C)=O)[C@@H](CC[C@H]1O[C@@]1(C)CO)COC(C)=O</smiles> is Hypocrellol F, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid  .


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)C[NH3+])O)O)[NH3+])[NH3+])[NH3+])O)CO)CO)O)O</smiles> is a quadruply-charged organic cation obtained by protonation of the four free amino groups of 2'''-acetyl-6'''-hydroxyneomycin C; major species at pH7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2'''-acetyl-6'''-hydroxyneomycin C.


The molecule <smiles>[H][C@]12[C@H](O)[C@]34C[C@@H](C[C@@H](OC(C)=O)[C@@]3([H])[C@@]1(CCCC2(C)C)COC4=O)C(=C)C=O</smiles> <smiles>[H][C@]12[C@H](O)[C@]34C[C@@H](C[C@@H](OC(C)=O)[C@@]3([H])[C@@]1(CCCC2(C)C)COC4=O)C(=C)C=O</smiles> is A tetracyclic diterpenoid isolated from the leaves of a Chinese medicinal herb Isodon eriocalyx and has been shown to exhibit cytotoxicity towards human tumour cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as aldehyde  . It is also related to or classified as delta-lactone  .  It is also related to or classified as acetate ester  . It is also related to or classified as bridged compound , tetracyclic diterpenoid .


The molecule <smiles>C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl</smiles> is a member of the class of imidazoles that carries a 2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl group at position 1. It is a dichlorobenzene, an ether, a member of imidazoles and a member of 1-benzothiophenes.


The molecule <smiles>[H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=C(C=C[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@]1([H])CC3</smiles> <smiles>[H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=C(C=C[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@]1([H])CC3</smiles> is Hypocrellol E. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>OC(=O)CCC(=O)c1ccccc1C(O)=O</smiles> <smiles>OC(=O)CCC(=O)c1ccccc1C(O)=O</smiles> is 2-succinylbenzoic acid. Its functional parent is benzoic acid . It is a conjugate acid of 2-succinatobenzoate . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>[H][C@]12C[C@]34CN5CCCC\C=C/CC[C@](O)(C=C(c6nccc7c8cccc(O)c8[nH]c67)[C@]3([H])CC5)[C@]4([H])N1CCCC\C=C/2</smiles> <smiles>[H][C@]12C[C@]34CN5CCCC\C=C/CC[C@](O)(C=C(c6nccc7c8cccc(O)c8[nH]c67)[C@]3([H])CC5)[C@]4([H])N1CCCC\C=C/2</smiles> is an alkaloid that is manzamine A with a hydroxy substituent at position 8. Isolated from Pachypellina and Acanthostrongylophora, it exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has the role of metabolite . It has the role of anti-HSV-2 agent . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor . Its functional parent is manzamine A . It is also related to or classified as alkaloid  . It is also related to or classified as isoquinolines , beta-carbolines .


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


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[NH3+]</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[NH3+]</smiles> is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of beta-alanyl-CoA. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>[H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=C([C@H](O)C[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@]1([H])CC3</smiles> <smiles>[H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=C([C@H](O)C[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@]1([H])CC3</smiles> is Hypocrellol D. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>N(=C=S)CCCC[S@@](=O)C</smiles> <smiles>N(=C=S)CCCC[S@@](=O)C</smiles> is A sulforaphane in which the sulfinyl group has S configuration. It is also related to or classified as sulforaphane  .


The molecule <smiles>[H][C@]12C[C@]34CN5CCCC\C=C/CC[C@](O)(C=C(c6nccc7c8cc(O)ccc8[nH]c67)[C@]3([H])CC5)[C@]4([H])N1CCCC\C=C/2</smiles> <smiles>[H][C@]12C[C@]34CN5CCCC\C=C/CC[C@](O)(C=C(c6nccc7c8cc(O)ccc8[nH]c67)[C@]3([H])CC5)[C@]4([H])N1CCCC\C=C/2</smiles> is an alkaloid that is manzamine A with a hydroxy substituent at position 6. Isolated from Haliclona and Acanthostrongylophora, it exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has the role of metabolite . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor . Its functional parent is manzamine A . It is also related to or classified as alkaloid  . It is also related to or classified as isoquinolines , beta-carbolines .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H](C(=O)[C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N</smiles> is a ribonucleotide that is the 3'-dehydro derivative of adenosine 5'-triphosphate. It is a ribonucleotide and a secondary alpha-hydroxy ketone. It derives from an ATP.


The molecule <smiles>[H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C</smiles> <smiles>[H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C</smiles> is Hypocrellol C. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC=O</smiles> is (1S)-1-hydroxy-23-oxo-24,25,26,27-tetranorcalciol. It is also related to or classified as aldehyde  . It is also related to or classified as hydroxycalciol  . It is also related to or classified as oxocalciol  .


The molecule <smiles>C=CC#N</smiles> <smiles>C=CC#N</smiles> is A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an ethenyl group. It has the role of mutagen . It has the role of antifungal agent . It has the role of polar aprotic solvent . It has the role of carcinogenic agent . It has the role of fungal metabolite .  It is also related to or classified as aliphatic nitrile  . It is also related to or classified as volatile organic compound .


The molecule <smiles>[H][C@]12C[C@]34CN5CCCC\C=C/CC[C@](O)(C=C(c6nccc7c8ccccc8[nH]c67)[C@]3([H])CC5)[C@]4([H])N1CCCC\C=C/2</smiles> <smiles>[H][C@]12C[C@]34CN5CCCC\C=C/CC[C@](O)(C=C(c6nccc7c8ccccc8[nH]c67)[C@]3([H])CC5)[C@]4([H])N1CCCC\C=C/2</smiles> is an alkaloid of the class of beta-carbolines isolated from Haliclona and Acanthostrongylophora. It exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has the role of antineoplastic agent . It has the role of antimalarial . It has the role of anti-HSV-1 agent . It has the role of animal metabolite . It has the role of marine metabolite . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor . It is also related to or classified as alkaloid  . It is also related to or classified as isoquinolines , beta-carbolines .


The molecule <smiles>C[C@]12CCC(=O)CC1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C</smiles> is an androstanoid that is androstane substituted by oxo groups at positions 3 and 17. It has a role as a human metabolite. It is a 3-oxo steroid, a 17-oxo steroid and an androstanoid.


The molecule <smiles>[H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]12C)OC(C)=O</smiles> <smiles>[H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]12C)OC(C)=O</smiles> is Hypocrellol B. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1</smiles> <smiles>C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1</smiles> is the ester resulting from formal condensation of benzilic acid and 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane. It is used, generally as the bromide, for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. It has the role of anti-arrhythmia drug . It has the role of parasympatholytic . It has the role of antispasmodic drug . Its functional parent is 3-quinuclidinol . Its functional parent is benzilic acid . It is also related to or classified as carboxylic ester  . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as organic cation .


The molecule <smiles>C\C(CCC1=C(C)CCCC1(C)C)=C/CCC1=CC[C@@H](O[C@H]1O)C1=CC(=O)O[C@H]1O</smiles> <smiles>C\C(CCC1=C(C)CCCC1(C)C)=C/CCC1=CC[C@@H](O[C@H]1O)C1=CC(=O)O[C@H]1O</smiles> is A sesterterpenoid isolated from the marine sponge Luffariella variabilis and which has been shown to exhibit inhibitory activity towards phospholipase A2. It has the role of metabolite . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor .  It is also related to or classified as lactol  . It is also related to or classified as butenolide  . It is also related to or classified as sesterterpenoid .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]2O)O)CO)O)O)O)O</smiles> is a glycosylarabinose consisting of beta-D-galactopyranose and alpha-L-arabinofuranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-galactose and an alpha-L-arabinofuranose.


The molecule <smiles>[H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C</smiles> <smiles>[H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C</smiles> is Hypocrellol A. It has the role of metabolite . It is also related to or classified as triterpenoid  .


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)CCC(=O)C=4C=CC=CC4C(=O)[O-])=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)CCC(=O)C=4C=CC=CC4C(=O)[O-])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C(C1)=CC[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])C[C@]1([H])O[C@]3(CC[C@@H](C)CO3)[C@@H](C)[C@]21O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@]([H])(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)C(C1)=CC[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])C[C@]1([H])O[C@]3(CC[C@@H](C)CO3)[C@@H](C)[C@]21O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@]([H])(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O</smiles> is A steroid saponin that consists of pennogenin attached to alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranosyl residue at position 3 via a glycoidic linkage. Isolated from Dracaena mannii, it exhibits anti-inflammatory activity. It has the role of metabolite . It has the role of anti-inflammatory agent . Its functional parent is pennogenin . It is also related to or classified as 17alpha-hydroxy steroid , oxaspiro compound , organic heterohexacyclic compound , steroid saponin , disaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an octadecanoic acid and a 9-hydroxyoctadecanoic acid. It is a conjugate acid of a 9-(octadecanoyloxy)octadecanoate.


The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C)[C@@](C)([C@]11CO1)[C@@]1(C)CC(=O)C(C)=C[C@@]1([H])O2</smiles> <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C)[C@@](C)([C@]11CO1)[C@@]1(C)CC(=O)C(C)=C[C@@]1([H])O2</smiles> is A trichothecene mycototoxin isolated from the endophytic fungus Trichothecium sp. and it exhibits anti-cancer properties. It has the role of mycotoxin . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of protein synthesis inhibitor . It has the role of apoptosis inducer . It has the role of STAT3 inhibitor . It is also related to or classified as trichothecene  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)C(=O)C(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)C(=O)C(C)(C)O</smiles> is (1S)-1,23,25-trihydroxy-24-oxocalciol. It has the role of human metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as hydroxycalciol  . It is also related to or classified as oxocalciol  .


The molecule <smiles>COc1ccc(cc1OC)[C@@H](O)[C@@H](C)Oc1ccc(cc1OC)[C@H]1O[C@@H]([C@H](C)[C@H]1C)c1ccc(O[C@H](C)[C@H](O)c2ccc3OCOc3c2)c(OC)c1</smiles> <smiles>COc1ccc(cc1OC)[C@@H](O)[C@@H](C)Oc1ccc(cc1OC)[C@H]1O[C@@H]([C@H](C)[C@H]1C)c1ccc(O[C@H](C)[C@H](O)c2ccc3OCOc3c2)c(OC)c1</smiles> is A lignan isolated from Saururus cernuus and Saururus chinensis and has been shown to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as lignan  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as oxolanes , benzodioxoles , dimethoxybenzene .


The molecule <smiles>CC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)CN4N=C(N=N4)C(F)(F)F)C(=O)NC)C#N</smiles> is a carboxamide that is cyantraniliprole in which the bromine atom has been replaced by a [5-(trifluoromethyl)-2H-tetrazol-2-yl]methyl group. It has a role as a ryanodine receptor agonist. It is a nitrile, an organochlorine compound, a pyrazole insecticide, a member of pyridines, a member of tetrazoles, an organofluorine compound and a secondary carboxamide.


The molecule <smiles>[H][C@]12C[C@@H](OC(=O)\C=C/C)[C@](C)([C@@]3(C)C[C@H](O)C(C)=C[C@@]3([H])O1)[C@]21CO1</smiles> <smiles>[H][C@]12C[C@@H](OC(=O)\C=C/C)[C@](C)([C@@]3(C)C[C@H](O)C(C)=C[C@@]3([H])O1)[C@]21CO1</smiles> is Trichothecinol B. It has the role of metabolite . It is also related to or classified as trichothecene  .


The molecule <smiles>COc1ccc(cc1OC)[C@@H](O)[C@@H](C)Oc1ccc(cc1OC)[C@H]1O[C@@H]([C@H](C)[C@H]1C)c1ccc(O[C@H](C)[C@H](O)c2ccc(OC)c(OC)c2)c(OC)c1</smiles> <smiles>COc1ccc(cc1OC)[C@@H](O)[C@@H](C)Oc1ccc(cc1OC)[C@H]1O[C@@H]([C@H](C)[C@H]1C)c1ccc(O[C@H](C)[C@H](O)c2ccc(OC)c(OC)c2)c(OC)c1</smiles> is A lignan isolated from Saururus cernuus and Saururus chinensis and has been shown to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as lignan  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as oxolanes , dimethoxybenzene .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O</smiles> is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of 2-hydroxybenzoic acid. It is an acyclic mixed acid anhydride and a purine ribonucleoside 5'-monophosphate. It derives from a salicylic acid and an adenosine 5'-monophosphate. It is a conjugate acid of a 2-hydroxybenzoyl-AMP(1-).


The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C)[C@@](C)([C@]11CO1)[C@]1(C)[C@]([H])(O2)C=C(C)[C@]2([H])O[C@]12[H]</smiles> <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C)[C@@](C)([C@]11CO1)[C@]1(C)[C@]([H])(O2)C=C(C)[C@]2([H])O[C@]12[H]</smiles> is Crotocin. It has the role of metabolite . It is also related to or classified as trichothecene  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](O)CC(C)(O)CO</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](O)CC(C)(O)CO</smiles> is (23S)-23,25,26-trihydroxycalciol. It has the role of human metabolite . It is also related to or classified as hydroxycalciol  .


The molecule <smiles>C([C@H](CC1=CC=C(C=C1)O)[N+](C)(C)C)([O-])=O</smiles> <smiles>C([C@H](CC1=CC=C(C=C1)O)[N+](C)(C)C)([O-])=O</smiles> is an L-tyrosine derivative obtained by trimethylation of the amino function of L-tyrosine.  It is also related to or classified as tyrosine betaine  . It is also related to or classified as L-tyrosine derivative .


The molecule <smiles>[H][C@]12CC[C@@](C)(O[C@]1(C)C[C@H](OC(=O)CC(O)=O)[C@@]1([H])C(C)(C)CCC[C@]21C)C=C</smiles> <smiles>[H][C@]12CC[C@@](C)(O[C@]1(C)C[C@H](OC(=O)CC(O)=O)[C@@]1([H])C(C)(C)CCC[C@]21C)C=C</smiles> is the malonate ester of a labdane diterpenoid. Isolated from the aerial parts of Stemodia foliosa, it exhibits antibacterial activity. It has the role of metabolite . It has the role of antibacterial agent . It is also related to or classified as labdane diterpenoid , cyclic ether , malonate ester .


The molecule <smiles>CC(C)CCCCCCCCCCCC(=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 saturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isopentadecanoyl-CoA. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an isopentadecanoyl-CoA.


The molecule <smiles>CC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> <smiles>CC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(2R,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)C(OC(=O)[C@H](C)NC(=O)[C@H](NC(=O)C(OC1=O)C(C)C)[C@@H](C)O)C(C)C</smiles> <smiles>CC[C@H](C)[C@@H]1NC(=O)C(OC(=O)[C@H](C)NC(=O)[C@H](NC(=O)C(OC1=O)C(C)C)[C@@H](C)O)C(C)C</smiles> is Roseotoxin S. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O</smiles> is a kaempferol O-glucoside in which the hydroxy hydrogen at position 3 of kaempferol has been replaced by a gentiobiosyl group. It has a role as a Brassica napus metabolite. It is a disaccharide derivative, a kaempferol O-glucoside and a trihydroxyflavone. It derives from a gentiobiose.


The molecule <smiles>CO[C@H](C)CC(=O)c1c(OC)cc2OC(C)(C)C=Cc2c1OC</smiles> <smiles>CO[C@H](C)CC(=O)c1c(OC)cc2OC(C)(C)C=Cc2c1OC</smiles> is A member of the class of chromenes that is 2H-chromene substituted by geminal methyl groups at position 2, methoxy groups at positions 5 and 7 and a (3R)-3-methoxybutanoyl group at position 6. Isolated from the leaves of Mallotus apelta, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as chromenes , aromatic ether , aromatic ketone .


The molecule <smiles>C(CCCS)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)N</smiles> is a linear pentasaccharide derivative consisting of four alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is a glycoside and a pentasaccharide derivative.


The molecule <smiles>CC(C)C[C@@H]1OC(=O)[C@H](C)NC(=O)[C@@H](OC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O)C(C)(C)O</smiles> <smiles>CC(C)C[C@@H]1OC(=O)[C@H](C)NC(=O)[C@@H](OC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O)C(C)(C)O</smiles> is Guangomide A. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>COc1cc2OC(C)(C)C=Cc2c(OC)c1C(=O)C[C@@H](C)O</smiles> <smiles>COc1cc2OC(C)(C)C=Cc2c(OC)c1C(=O)C[C@@H](C)O</smiles> is A member of the class of chromenes that is 2H-chromene substituted by geminal methyl groups at position 2, methoxy groups at positions 5 and 7 and a (3R)-3-hydroxybutanoyl group at position 6. Isolated from the leaves of Mallotus apelta, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as chromenes , aromatic ether , beta-hydroxy ketone , aromatic ketone .


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid anion and a cholanic acid anion. It has a role as a human metabolite. It is a conjugate base of a deoxycholic acid.


The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C)[C@@]3(C)[C@]1(O)CO[C@@]1([H])[C@H](O)C(C)=C[C@@]([H])(O2)[C@@]31C</smiles> <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C)[C@@]3(C)[C@]1(O)CO[C@@]1([H])[C@H](O)C(C)=C[C@@]([H])(O2)[C@@]31C</smiles> is Trichothecene analogue. It has the role of metabolite . It is also related to or classified as oxacycle .


The molecule <smiles>CN1C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-37912. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as acetoacetyl. It is an O-acyl-L-carnitine and an oxo-fatty acyl-L-carnitine. It derives from an acetoacetic acid.


The molecule <smiles>CC(C)=CCCC1(C)Oc2c(C=C1)c(O)c(CC=C(C)C)c(O)c2C(=O)\C=C\c1ccc(O)c(O)c1</smiles> <smiles>CC(C)=CCCC1(C)Oc2c(C=C1)c(O)c(CC=C(C)C)c(O)c2C(=O)\C=C\c1ccc(O)c(O)c1</smiles> is A racemate composed of equimolar quantities of R- and S- mallotophilippen E. Isolated from the fruits of Mallotus philippensis, it exhibits anti-inflammatory and immunoregulatory activities. It has the role of metabolite . It has the role of cyclooxygenase 2 inhibitor . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It has the role of anti-inflammatory agent . It is also related to or classified as racemate .


The molecule <smiles>C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N</smiles> is a diether consisting of pentane-1,5-diol in which both hydroxyl hydrogens have been replaced by 4-amidinophenyl groups. A trypanocidal drug that is used for treatment of cutaneous leishmaniasis and Chagas disease. It has a role as a trypanocidal drug, an antifungal agent, a NMDA receptor antagonist, an anti-inflammatory agent, a chemokine receptor 5 antagonist, an EC 2.3.1.48 (histone acetyltransferase) inhibitor, a calmodulin antagonist, a S100 calcium-binding protein B inhibitor and a xenobiotic. It is a carboxamidine, a diether and an aromatic ether. It is a conjugate base of a pentamidinium(2+).


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)C</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)C</smiles> is 1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-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>[H][C@]12O[C@@]1(C(O)\C=C(C)\C=C\C=C(/C)CCC=C(C)C)C(=O)[C@H](O)O[C@H]2C(=O)OC</smiles> <smiles>[H][C@]12O[C@@]1(C(O)\C=C(C)\C=C\C=C(/C)CCC=C(C)C)C(=O)[C@H](O)O[C@H]2C(=O)OC</smiles> is Trichothosporon A, (rel)-. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)c2C=CC(C)(C)Oc2c(C(=O)\C=C\c2ccc(O)c(O)c2)c1O</smiles> <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)c2C=CC(C)(C)Oc2c(C(=O)\C=C\c2ccc(O)c(O)c2)c1O</smiles> is A member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 3, 4, 2' and 4', a geranyl group at position 3' and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 5' and 6'. Isolated from the fruits of Mallotus philippensis, it exhibits anti-inflammatory and immunoregulatory activities. It has the role of metabolite . It has the role of cyclooxygenase 2 inhibitor . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It has the role of anti-inflammatory agent . It is also related to or classified as chalcones  . It is also related to or classified as polyphenol , chromenol .


The molecule <smiles>CC1=CC(=CC2=C1C=CC(=C2C(=O)O)[O-])O</smiles> is a member of the class of naphthoates that is 1-naphthoate substituted at positions 2 and 7 by hydroxy groups and at position 5 by a methyl group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2,7-dihydroxy-5-methyl-1-naphthoic acid.


The molecule <smiles>CC(C)C[C@@H]1OC(=O)[C@@H](OC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O)C(C)C)C(C)C</smiles> <smiles>CC(C)C[C@@H]1OC(=O)[C@@H](OC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O)C(C)C)C(C)C</smiles> is Trichodepsipeptide B. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>C(C(CC1=CC=C(C=C1)O)[N+](C)(C)C)([O-])=O</smiles> <smiles>C(C(CC1=CC=C(C=C1)O)[N+](C)(C)C)([O-])=O</smiles> is an amino acid betaine derived from tyrosine. It is also related to or classified as amino-acid betaine , tyrosine derivative .


The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)c2C=CC(C)(C)Oc2c(C(=O)\C=C\c2ccc(O)cc2)c1O</smiles> <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)c2C=CC(C)(C)Oc2c(C(=O)\C=C\c2ccc(O)cc2)c1O</smiles> is A member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 4, 2' and 4', a geranyl group at position 3' and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 5' and 6'. Isolated from the fruits of Mallotus philippensis, it exhibits anti-inflammatory and immunoregulatory activities. It has the role of metabolite . It has the role of cyclooxygenase 2 inhibitor . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It has the role of anti-inflammatory agent . It is also related to or classified as chalcones  . It is also related to or classified as polyphenol , chromenol .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](CC4=CNC=N4)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)N</smiles> is a beta-amyloid that is a 40 amino acid polypeptide of sequence Asp Ala Glu Phe Arg His Asp Ser Gly Tyr Glu Val His His Gln Lys Leu Val Phe Phe Ala Glu Asp Val Gly Ser Asn Lys Gly Ala Ile Ile Gly Leu Met Val Gly Gly Val Val.


The molecule <smiles>CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)OC(=O)[C@@H](OC(=O)[C@H](CO)NC1=O)C(C)C</smiles> <smiles>CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)OC(=O)[C@@H](OC(=O)[C@H](CO)NC1=O)C(C)C</smiles> is Trichodepsipeptide A. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>CC(=CCC1=C(C(=CC=C1)OC)O)C</smiles> is any member of the class of phenols that is phenol in which the hydrogens at positions 2 and 6 are substituted by a methoxy and an all-trans-polyprenyl group, respectively.


The molecule <smiles>CCC(C)C(=O)c1c(O)c(Cc2c(O)c(C)c(O)c(C(C)=O)c2O)c(O)c2C=CC(C)(C)Oc12</smiles> <smiles>CCC(C)C(=O)c1c(O)c(Cc2c(O)c(C)c(O)c(C(C)=O)c2O)c(O)c2C=CC(C)(C)Oc12</smiles> is A chromenol that is 2H-chromene-5,7-diol substituted by geminal methyl groups at position 2, a 2-methylbutanoyl group at position 8 and a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6. Isolated from Mallotus philippensis, it exhibits anti-inflammatory activity. It has the role of metabolite . It has the role of histamine antagonist . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It has the role of anti-inflammatory agent . Its functional parent is phloroglucinol . It is also related to or classified as polyphenol , chromenol , methyl ketone , aromatic ketone .


The molecule <smiles>CSCC[C@H](C(=O)O)[NH3+]</smiles> is the D-enantiomer of methioninium. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a D-methionine. It is an enantiomer of a L-methioninium.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]46OC[C@@]7(CC[C@@](C)(CO)C[C@@H]47)[C@H](O)C[C@@]56C)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]46OC[C@@]7(CC[C@@](C)(CO)C[C@@H]47)[C@H](O)C[C@@]56C)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16,29-triol attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as cyclic ether , triterpenoid saponin , tetrasaccharide derivative , hexacyclic triterpenoid .


The molecule <smiles>CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> <smiles>CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-37902. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(C)C(=O)c1c(O)c(Cc2c(O)c(C)c(O)c(C(=O)C(C)C)c2O)c(O)c2C=CC(C)(C)Oc12</smiles> <smiles>CCC(C)C(=O)c1c(O)c(Cc2c(O)c(C)c(O)c(C(=O)C(C)C)c2O)c(O)c2C=CC(C)(C)Oc12</smiles> is A chromenol that is 2H-chromene-5,7-diol substituted by geminal methyl groups at position 2, a 2-methylbutanoyl group at position 8 and a 2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)benzyl group at position 6. Isolated from Mallotus philippensis, it exhibits anti-inflammatory activity. It has the role of metabolite . It has the role of histamine antagonist . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It has the role of anti-inflammatory agent . Its functional parent is phloroglucinol . It is also related to or classified as polyphenol , chromenol , aromatic ketone .


The molecule <smiles>CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O</smiles> is an amide obtained by formal condensation of the carboxy group of pantothenic acid and the maino group of cysteamine. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a thiol and a member of pantetheines.


The molecule <smiles>COCC(=O)NC[C@H]1[C@@H]([C@@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3</smiles> <smiles>COCC(=O)NC[C@H]1[C@@H]([C@@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3</smiles> is N-[[(2R,3S,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1</smiles> <smiles>CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1</smiles> is A triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as cyclic ether , triterpenoid saponin , tetrasaccharide derivative , hexacyclic triterpenoid .


The molecule <smiles>C([C@@H](CC1=CC=C(C=C1)O)[N+](C)(C)C)([O-])=O</smiles> <smiles>C([C@@H](CC1=CC=C(C=C1)O)[N+](C)(C)C)([O-])=O</smiles> is A D-tyrosine derivative obtained by trimethylation of the amino function of D-tyrosine.  It is also related to or classified as tyrosine betaine  . It is also related to or classified as D-tyrosine derivative .


The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@H](Cc4cc(ccc4O)C(O)=O)C(C)=CC[C@]3([H])[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12CC[C@@]3(C)[C@H](Cc4cc(ccc4O)C(O)=O)C(C)=CC[C@]3([H])[C@@]1(C)CCCC2(C)C</smiles> is A meroterpenoid isolated from the marine sponge Acanthodendrilla sp. It exhibits inhibitory activity against the enzyme mitogen-activated protein kinase-activated protein kinase 2 (EC 2.7.11.1). It has the role of metabolite . It has the role of protein kinase inhibitor . It is also related to or classified as monohydroxybenzoic acid , carbotricyclic compound , meroterpenoid .


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a disaccharide derivative that is the 2''-O-glucosyl derivative of vitexin. It is a C-glycosyl compound and a disaccharide derivative. It derives from a vitexin. It is a conjugate acid of a vitexin 2''-O-beta-D-glucoside(1-).


The molecule <smiles>CC1(C)CC[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1</smiles> <smiles>CC1(C)CC[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1</smiles> is A triterpenoid saponin that is primulagenin A attached to a  tetrasaccharide residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has the role of plant metabolite . Its functional parent is primulagenin A . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , tetrasaccharide derivative .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C(OC)=C(OC)C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C(OC)=C(OC)C4)CO</smiles> is Cirsimarin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2([H])[C@]1(C)CO)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@@H](C)[C@H](O)[C@@]([H])(O[C@@H]2O[C@H](CO)[C@@H](O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@]2([H])O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> <smiles>[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2([H])[C@]1(C)CO)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@@H](C)[C@H](O)[C@@]([H])(O[C@@H]2O[C@H](CO)[C@@H](O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@]2([H])O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> is A triterpenoid saponin that consists of protobassic acid as the aglycone moiety. Isolated from the barks of Madhuca indica, it exhibits radical scavenging activity. It has the role of radical scavenger . It has the role of plant metabolite . Its functional parent is protobassic acid .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>C[C@]12[C@H](CC[C@@H]([C@@]1(C(=O)C3=C(C=C(C=C3O2)CO)O)O)O)O</smiles> is a member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4, 8 and 9a, a hydroxymethyl group at position 6 and a methyl group at position 4a. Isolated from the endophytic fungus Microdiplodia species, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a member of xanthones, a member of phenols, a member of benzyl alcohols, a secondary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCC(=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>CCCCC\C=C/C\C=C/C\C=C/CCCCC(=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 an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of gamma-linolenoyl-CoA. It has the role of human metabolite . It is also related to or classified as octadecatrienoyl-CoA(4-)  . It is also related to or classified as gamma-linolenoyl bioconjugate  .


The molecule <smiles>C[C@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C[C@]2(C)CC[C@]3(C)C(=CC=C4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C[C@]2(C)CC[C@]3(C)C(=CC=C4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is (2alpha,3beta,21beta)-ursa-9(11),12-diene-2,3,21,30-tetrol attached to beta-D-glucopyranosyl residues at positions 21 and 30 respectively via glycosidic linkages. It has been isolated from the aerial parts of Lysimachia clethroides. It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6R,7R,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2([H])[C@]1(C)CO)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@]1([H])O[C@@H]1OC[C@@H](O)[C@H](O[C@@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@]1([H])O[C@@H]1OC[C@](C)(CO)[C@H]1O</smiles> <smiles>[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2([H])[C@]1(C)CO)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@]1([H])O[C@@H]1OC[C@@H](O)[C@H](O[C@@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@]1([H])O[C@@H]1OC[C@](C)(CO)[C@H]1O</smiles> is A triterpenoid saponin that consists of protobassic acid as the aglycone moiety. Isolated from the barks of Madhuca indica, it exhibits radical scavenging activity. It has the role of radical scavenger . It has the role of plant metabolite . Its functional parent is protobassic acid .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>CC1=C[C@@H]2[C@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)C</smiles> is a cadinane sesquiterpenoid that consists of 4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene having a hydroxy substituent at position 1 and (1R,4R,4aS,8aR)-configuration. It is a cadinane sesquiterpenoid and a member of octahydronaphthalenes. It is an enantiomer of a (-)-Tau-muurolol.


The molecule <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC(O)=C(O)C=C5)[C@@H]6OC[C@@H](O)C(O)[C@H]6O</smiles> <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC(O)=C(O)C=C5)[C@@H]6OC[C@@H](O)C(O)[C@H]6O</smiles> is Cyanidin 3-(6''-(E)-caffeylsambubioside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .