The molecule <smiles>C1C(O1)C2=CC=CC=C2</smiles> is an epoxide that is oxirane in which one of the hydrogens has been replaced by a phenyl group. It has a role as a human xenobiotic metabolite. It derives from a hydride of a styrene.


The molecule <smiles>CC/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\CCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (5Z,8Z,10E,14Z,17Z)-icosapentaenoic acid in which the hydroperoxy group is located at the 12-position. It has a role as a platelet aggregation inhibitor. It is a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 12-HPEPE(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


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[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)C)O)O)O)CO)O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5OC[C@@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O[C@@H]8[C@H](OC([C@@H]([C@H]8O)NC(=O)C)O)CO)CO)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino oligosaccharide comprising 4 fucose, 2 galactose, 4 N-acetyl glucosamine and 3 mannose residues arranged as two alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man brached chains linked (1->3) and (1->6)to a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc trisaccaride chain. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino oligosaccharide.


The molecule <smiles>C=1(C=NC(=CC1)C(F)(F)F)C(S(C)(=NC#N)=O)C</smiles> <smiles>C=1(C=NC(=CC1)C(F)(F)F)C(S(C)(=NC#N)=O)C</smiles> is A member of the class of pyridines that is 5-ethyl-2-trifluoromethylpyridine in which the ethyl group is substituted at position 1 by an N-cyano-S-methylsulfonimidoyl group. The insecticide sulfoxalor is a mixture of the four possible stereoisomers arising from the two tetrahedral stereocentres. It is also related to or classified as nitrile  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as sulfoximide  . It is also related to or classified as pyridines .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and palmitoyl respectively. It is a conjugate base of a 1-heptadecanoyl-2-palmitoyl-sn-glycero-3-phosphate.


The molecule <smiles>C1=CC=C(C=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of Sirius red 4B (acid form). It is a conjugate base of a Sirius red 4B (acid form).


The molecule <smiles>C[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)C(C)C</smiles> is a brassinosteroid that is campesterol bearing an additional 22S-hydroxy substituent. It is a brassinosteroid, a 3beta-sterol, a 22-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a campestane.


The molecule <smiles>CSCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of (methylthio)acetic acid. It derives from a thioglycolate(1-). It is a conjugate base of a (methylthio)acetic acid.


The molecule <smiles>C(CC(CCO)(S)C)C</smiles> <smiles>C(CC(CCO)(S)C)C</smiles> is A primary alcohol that is hexan-1-ol which is substituted by a methyl group and a thiol group at position 3. It is the odor component of human axilla sweat and the major species at pH 7.3. It has the role of human metabolite . Its functional parent is hexan-1-ol .  It is also related to or classified as primary alcohol  . It is also related to or classified as thiol  . It is also related to or classified as volatile organic compound .


The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 28:1 in which the acyl groups specified at positions 1 and 2 are decanoyl and (9Z-octadecenoyl respectively. It is a phosphatidylcholine 28:1 and a decanoate ester. It derives from an oleic acid.


The molecule <smiles>CC(=O)C1=CN(C=CC1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCC3[C@H]([C@H](C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O</smiles> is a dinucleotide that is NADH with the amide group om the nictotinamide ring replaced with an acetyl group. It has a role as a metabolite. It derives from a NADH.


The molecule <smiles>C1[C@@H]([C@H]([C@@H](OC1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)O)O</smiles> is a ketoaldonic acid obtained formally by deamination of neuraminic acid. Although not containing nitrogen it is regarded as being a member of the sialic acid family.


The molecule <smiles>CC=O</smiles> is the aldehyde formed from acetic acid by reduction of the carboxy group. It is the most abundant carcinogen in tobacco smoke. It has a role as a human metabolite, an EC 3.5.1.4 (amidase) inhibitor, a carcinogenic agent, a mutagen, a teratogenic agent, an oxidising agent, an electron acceptor, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.


The molecule <smiles>C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)O</smiles> is an organosilanol in which silicon is bonded to a single hydroxy function and to three phenyl groups. It derives from a hydride of a silanol.


The molecule <smiles>CC(=CCC[C@]1([C@H](CC2=C(O1)C(=CC(=C2)C(=O)O)CC=C(C)C)O)C)C</smiles> is a member of the class of chromanes that is 3,4-dihydro-2H-chromene substituted by a carboxy group at position 6, a hydroxy group at position 3, a methyl and a 4-methylpent-3-en-1-yl group at position 2 and a prenyl group at position 8 (the 2S,3S stereoisomer). Isolated from in Myrsine seguinii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and an EC 4.4.1.11 (methionine gamma-lyase) inhibitor. It is a member of chromanes, a monocarboxylic acid and a secondary alcohol.


The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)C)C)(C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O</smiles> is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a 16alpha-hydroxygypsogenic acid. It derives from a hydride of an oleanane.


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)C[C@H](O)C(O)=O</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)C[C@H](O)C(O)=O</smiles> is A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of (3S)-3-carboxy-3-hydroxypropanoic acid. Its functional parent is butyryl-CoA . Its functional parent is (S)-malic acid . It is a conjugate acid of (3S)-3-carboxy-3-hydroxypropanoyl-CoA(5-) . It is also related to or classified as (S)-3-hydroxyacyl-CoA  .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=CC=C[C@@H]([C@@H](C/C=C\\CCC(=O)[O-])O)SC[C@@H](C(=O)NCC(=O)[O-])[NH3+])O</smiles> is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of (8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a dicarboxylic acid monoanion, a docosanoid anion and a peptide anion. It is a conjugate base of an (8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA.


The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is a choloyl-CoA formed by thioester linkage between chenodeoxycholic acid and coenzyme A. It has a role as a human metabolite and a mouse metabolite. It derives from a chenodeoxycholic acid. It is a conjugate acid of a chenodeoxycholoyl-CoA(4-).


The molecule <smiles>CCOC(=O)C1=CC(=CC=C1)N</smiles> is a benzoate ester that is the ethyl ester of 3-aminobenzoic acid. Used (in the form of its methanesulfonate salt) as an anaesthetic for fish. It has a role as a general anaesthetic. It is a benzoate ester and a substituted aniline. It derives from a 3-aminobenzoic acid. It is a conjugate base of a tricaine(1+).


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-mannitol. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H](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>C[C@@H](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 the (R)-enantiomer of 3-hydroxybutanoyl-CoA. It has the role of mouse metabolite . Its functional parent is (R)-3-hydroxybutyric acid . It is a conjugate acid of (R)-3-hydroxybutanoyl-CoA(4-) . It is also related to or classified as 3-hydroxybutanoyl-CoA  .


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


The molecule <smiles>CC(CCCCC=C)O</smiles> is an olefinic compound that octan-2-ol carrying a double bond at position 7. It has a role as a metabolite. It is a secondary alcohol and an olefinic compound.


The molecule <smiles>C([C@H]([C@H](C(=O)[O-])O)C(=O)[O-])C(=O)[O-]</smiles> is an isocitrate(3-) that is the conjugate base of L-erythro-isocitric acid. It has a role as a fundamental metabolite. It is a conjugate base of a L-erythro-isocitric acid. It is an enantiomer of a D-erythro-isocitrate(3-).


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)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)CO)O)O</smiles> is a branched amino trisaccharide consisting of N-acetyl-beta-D-galactosamine having beta-D-glucuronosyl and N-acetyl-beta-D-galactosaminyl residues attached at the 3- and 6-positions respectively. It is an amino trisaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C(C5=C(C6=C4C=C(C=C6OC)OC)OC(=CC5=O)C)O)OC</smiles> is a dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone.


The molecule <smiles>O(O)C(\C=C\CCCCCCC(OC)=O)C/C=C\C/C=C\CC</smiles> <smiles>O(O)C(\C=C\CCCCCCC(OC)=O)C/C=C\C/C=C\CC</smiles> is methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate.  It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as hydroperoxy fatty ester .


The molecule <smiles>C1COCSC1</smiles> is an organosulfur heterocyclic compound and an oxacycle that is a cyclohexane in which the carbon atoms at position 1 and 3 are replaced by an oxygen and sulfur atom respectively. It has a role as a metabolite. It is an organosulfur heterocyclic compound and an oxacycle.


The molecule <smiles>NCCC[C@H](N)CC(O)=O</smiles> <smiles>NCCC[C@H](N)CC(O)=O</smiles> is A chiral diamino acid consisting of hexanoic acid having amino substituents at the 3- and 6-positions and (S)-configuration. Its functional parent is hexanoic acid . It is also related to or classified as beta-amino acid , diamino acid .


The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@@H]1CC(C(N1O)CS)C2=CC3=C(C=C2)OCO3</smiles> is a dipeptide consisting of a modified L-proline residue attached to L-alanine via a peptide linkage. It is a dipeptide and a member of benzodioxoles. It contains a L-alanino group.


The molecule <smiles>[H][C@]12CO[C@H](c3ccc(O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1ccc(O)c(OC)c1</smiles> <smiles>[H][C@]12CO[C@H](c3ccc(O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1ccc(O)c(OC)c1</smiles> is an enantiomer of pinoresinol having (+)-1S,3aR,4S,6aR-configuration. It has the role of hypoglycemic agent . It has the role of plant metabolite . It has the role of phytoestrogen . It is also related to or classified as pinoresinol .


The molecule <smiles>C1CCN(CC1)CCO</smiles> is a member of the class of piperidine in which the hydrogen attached to the nitrogen atom is substituted by a 2-hydroxyethyl group. It is a member of piperidines, a tertiary amino compound, a primary alcohol and a member of ethanolamines.


The molecule <smiles>CCCCC(CC(=O)O)O</smiles> is a 3-hydroxy fatty acid that is heptanoic acid in which one of the hydrogens at position 3 is replaced by a hydroxy group. It is a 3-hydroxy fatty acid and a medium-chain fatty acid. It derives from a heptanoic acid.


The molecule <smiles>CSCC[C@@H](C(=O)OC1=CC=CC=C1)NC=O</smiles> is the alpha-amino acid ester that is the phenyl ester of N-formylated L-methionine. It is an alpha-amino acid ester and a L-methionine derivative.


The molecule <smiles>CN(C)c1ccc(cc1)C(c1ccc(cc1)N=C=S)=C1C=CC(C=C1)=[N+](C)C</smiles> <smiles>CN(C)c1ccc(cc1)C(c1ccc(cc1)N=C=S)=C1C=CC(C=C1)=[N+](C)C</smiles> is the iminium cation of malachite green isothiocyanate. It has the role of fluorochrome . It is also related to or classified as tertiary amine  . It is also related to or classified as iminium ion .


The molecule <smiles>C(=C/C(=C(\\C(=O)O)/[O-])/C(=O)[O-])\\C=O</smiles> is a dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid.


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosyl alditol derivative that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 3 has been glycosylated by an alpha-L-fucopyranosyl-(1->2) beta-D-galactopyranosyl group. It is also related to or classified as O-acyl carbohydrate , glycosyl alditol derivative .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C[C@H](CC[C@]34C)O)C)O</smiles> is a C21-steroid in which a pregnane skeleton carries a beta-hydroxy group at position 3, an alpha-hydroxy group at position 20 and a double bond between positions 4 and 5. It is a C21-steroid, a 3beta-hydroxy steroid and a 20-hydroxy steroid. It derives from a progesterone.


The molecule <smiles>C1=C(OC(=C1)C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of furan-2,5-dicarboxylic acid; major species at pH 7.3. It is a dicarboxylic acid dianion and a furancarboxylate. It is a conjugate base of a furan-2,5-dicarboxylic acid.


The molecule <smiles>C(=C/C(=O)O)\\C=C(\\C(=O)O)/O</smiles> is a hexadienedioic acid compound having a 2-hydroxy substituent and with configuration (2Z,4E). It is a hexadienedioic acid and a 2-hydroxydicarboxylic acid. It derives from a muconic acid. It is a conjugate acid of a (2Z,4E)-2-hydroxymuconate(2-).


The molecule <smiles>[C@H]12[C@@]3([C@H](C[C@](C1)(C[NH+]3CCC=4C5=C(C=CC=C5)NC42)[H])CC)[H]</smiles> <smiles>[C@H]12[C@@]3([C@H](C[C@](C1)(C[NH+]3CCC=4C5=C(C=CC=C5)NC42)[H])CC)[H]</smiles> is A tertiary ammonium ion resulting from the protonation of the tertiary amino group of ibogamine. It is the major microspecies at pH 7.3. It is a conjugate acid of ibogamine . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO</smiles> is a phenothiazine derivative in which the phenothiazine tricycle carries a chloro substituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at N-10. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist and an antiemetic. It is a member of phenothiazines, a N-alkylpiperazine, a N-(2-hydroxyethyl)piperazine and an organochlorine compound. It derives from a hydride of a 10H-phenothiazine.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)N)O)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]4[C@]5(NC(N[C@]5(CS4)[H])=O)[H])=O)=O)N)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)N)O)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]4[C@]5(NC(N[C@]5(CS4)[H])=O)[H])=O)=O)N)O</smiles> is A trisaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is also related to or classified as biotins , trisaccharide derivative .


The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]1O)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]1O)(O)(=O)=O</smiles> is an aminodisaccharide that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 3 has been converted into the 6-O-sulfo-beta-D-galactopyranose derivative. It is also related to or classified as acetamides , amino disaccharide , oligosaccharide sulfate , O-acyl carbohydrate .


The molecule <smiles>CO/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC4=CN=NS4)C(=O)O</smiles> is a second generation cephalosporin antibiotic. It has a role as an antibacterial drug. It is a conjugate acid of a cefuzonam(1-).


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[C@H](CO)O)O[C@@H]7[C@@H](C[C@@](O[C@@H]7[C@@H](CO[C@@H]8[C@@H]([C@H]([C@H](CO8)N)O)O)O)(C(=O)O)O)O[C@@]9(C[C@H]([C@H]([C@H](O9)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)COP(=O)(O)OCCN)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O</smiles> is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 25 lipopolysaccharide (LPS) core region.


The molecule <smiles>[Cl-].[H]C(C=C([H])C1=[N+](C)c2ccccc2C1(C)C)=CC([H])=C1N(Cc2ccc(CCl)cc2)c2ccccc2C1(C)C</smiles> <smiles>[Cl-].[H]C(C=C([H])C1=[N+](C)c2ccccc2C1(C)C)=CC([H])=C1N(Cc2ccc(CCl)cc2)c2ccccc2C1(C)C</smiles> is mitoTracker Deep Red 633. It has the role of fluorochrome .  It is also related to or classified as Cy5 dye  . It is also related to or classified as organic chloride salt .


The molecule <smiles>C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)C(=O)O</smiles> is a monocarboxylic acid that is prop-2-enoic acid which is substituted at position 2 by a 4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group (the 1S,4R,4aS,8aR diastereoisomer). It is a sesquiterpenoid precursor of artemisinin, obtained from sweet wormwood, Artemisia annua. It has a role as a metabolite. It is a monocarboxylic acid, a carbobicyclic compound, a sesquiterpenoid and a member of octahydronaphthalenes. It derives from a (+)-artemisinic alcohol. It is a conjugate acid of a (+)-artemisinate.


The molecule <smiles>C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)N</smiles> is a tetrapeptide composed of two L-alanine units joined to two L-proline units by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a L-proline.


The molecule <smiles>[C@@H]1([C@@H]([C@@H](O[C@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O</smiles> is a carbohydrate acid derivative that is alpha-L-iduronic acid in which the hydroxy group at position 2 has been converted into the correspondinghydrogen sullfate derivative. It is a carbohydrate sulfate and a carbohydrate acid derivative.


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


The molecule <smiles>C1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)O)O)O</smiles> is a glycosylmannose consisting of beta-D-arabinopyranose and D-mannopyranose joined in sequence by a (1->2) glycosidic bond. It derives from a beta-D-arabinopyranose and a D-mannopyranose.


The molecule <smiles>C=1(C=NC(=CC1)C(F)(F)F)[C@@H]([S@](C)(=NC#N)=O)C</smiles> <smiles>C=1(C=NC(=CC1)C(F)(F)F)[C@@H]([S@](C)(=NC#N)=O)C</smiles> is A [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has R configuration at the sulfur atom and S configuration at the carbon attached to position 3 of the pyridine ring. It is also related to or classified as [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide  .


The molecule <smiles>[Na+].[H]C(=CC([H])=C1Oc2ccccc2N1CCCS([O-])(=O)=O)C([H])=C1C(=O)N(CCCC)C(=S)N(CCCC)C1=O</smiles> <smiles>[Na+].[H]C(=CC([H])=C1Oc2ccccc2N1CCCS([O-])(=O)=O)C([H])=C1C(=O)N(CCCC)C(=S)N(CCCC)C1=O</smiles> is merocyanine 540. It has the role of fluorochrome . It is also related to or classified as organic sodium salt .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC[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)-3-hydroxytetracosanoyl-CoA [(R)-3-hydroxylignoceroyl-CoA]; the 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)-3-hydroxytetracosanoyl-CoA.


The molecule <smiles>C1=CC(=C(C2=C1NC=C2OS(=O)(=O)O)Cl)Br</smiles> is an aryl sulfate that is indoxyl sulfate in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organobromine compound, an organochlorine compound, a member of indoles and an aryl sulfate. It derives from an indoxyl.


The molecule <smiles>CCCCC\C=C/CC(=O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O</smiles> <smiles>CCCCC\C=C/CC(=O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O</smiles> is A long-chain fatty acid consisting of leukotriene B4 having a 12-keto group in place of the 12-hydroxy group. Its functional parent is leukotriene B4 . Its functional parent is icosa-6,8,10,14-tetraenoic acid . It is a conjugate acid of 12-dehydro-leukotriene B4(1-) .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as leukotriene  . It is also related to or classified as hydroxy polyunsaturated fatty acid , oxo fatty acid .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O</smiles> is a coenzyme variant specific to Mycobacterium tuberculosis. It has a role as a coenzyme. It is an oligopeptide, a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin.


The molecule <smiles>CC[C@H](C)C(=O)C([O-])=O</smiles> <smiles>CC[C@H](C)C(=O)C([O-])=O</smiles> is the conjugate base of (S)-3-methyl-2-oxopentanoic acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is valerate . It is also related to or classified as 3-methyl-2-oxovalerate  .


The molecule <smiles>CO[C@H]1[C@@H](O[C@H](CO1)[C@H](CO)O)OC2=CC3=C(C(=C2)OC)[C@@]4([C@@H]([C@@H]([C@H]([C@@]4(O3)C5=CC=C(C=C5)OC)C6=CC=CC=C6)C(=O)OC)O)O</smiles> is an organic heterotricyclic compound that is a 5'''-epimer of silvestrol. Isolated from Aglaia silvestris, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of dioxanes, an ether, an organic heterotricyclic compound and a methyl ester.


The molecule <smiles>CCCCOC(=O)CCC1=CC(=C(C(=C1)OC)O)C2=C(C(=CC(=C2)CCC(=O)OCCCC)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a neolignan that is dibutyl 3,3'-biphenyl-3,3'-diyldipropanoate substituted by a beta-D-glucopyranosyloxy group at position 6, hydroxy group at position 6' and methoxy groups at positions 5 and 5' respectively. Isolated from the roots of Stellaria dichotoma var lanceolata, it exhibits anti-allergic activity. It has a role as an anti-allergic agent and a plant metabolite. It is a carboxylic ester, a member of biphenyls, a neolignan, a beta-D-glucoside and a member of guaiacols.


The molecule <smiles>C1=CC(=CC=C1CO)NN</smiles> is a member of the class of phenylhydrazines that is phenylhydrazine substituted by a hydroxymethyl group at position 4. It is a member of benzyl alcohols and a member of phenylhydrazines.


The molecule <smiles>CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])[O-])O</smiles> is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-butyryl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-butyryl-4'-phosphopantetheine.


The molecule <smiles>C1=CC(=CC=C1C(=O)O)C(=O)[O-]</smiles> is a dicarboxylic acid monoanion. It is a conjugate base of a terephthalic acid. It is a conjugate acid of a terephthalate(2-).


The molecule <smiles>C=CC(CC(=NOS(=O)(=O)[O-])S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is a glucosinolate resulting from the removal of a proton from the oxime hydrogen sulfate moiety of xi-progoitrin. It derives from a gluconapin(1-). It is a conjugate base of a xi-progoitrin.


The molecule <smiles>C[C@H]([C@@H](C(=O)[O-])NC(=O)CCCCCCS)OP(=O)([O-])[O-]</smiles> is trianion of coenzyme B. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a coenzyme B.


The molecule <smiles>CCCCCCCC/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N</smiles> is a leukotriene that is leukotriene E4 in which the non-conjugated double bond has been reduced to a single bond. It is a leukotriene, an amino dicarboxylic acid, a L-cysteine thioether, a secondary alcohol and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>CC1=CC(=C(C(=C1)C2=CC(=CC(=O)O2)OC)C3=CC=CC=C3)C</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 4,6-dimethylbiphenyl-2-yl group at position 6. It has been isolated from an endophytic fungus, Aspergillus niger. It has a role as an Aspergillus metabolite. It is a member of 2-pyranones and a ring assembly.


The molecule <smiles>CC1=NC=C(C(=N1)N)COP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 4-amino-2-methyl-5-phosphooxymethylpyrimidine; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-amino-2-methyl-5-phosphooxymethylpyrimidine.


The molecule <smiles>CC/C=C\\CC1C(C=CC1=O)CCCCCCCC(=O)OC[C@H](CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)OC(=O)CCCCCC3C=CC(=O)C3C/C=C\\CC</smiles> is an arabidopside in which the glyceride moiety is acylated by cis-12-oxophytodienoyl and cis-dinor-oxyphytodienoyl groups at positions 1 and 2, respectively, and in which the carbohydrate moiety is a beta-D-galactopyranosyl group. The cyclopentenone moiety of both acyl groups is cis-disubstituted. It is an arabidopside, a beta-D-galactoside, a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol and a diester.


The molecule <smiles>CCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CNC=N5)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)N</smiles> is a linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Ala-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the valyl residue at position 86 replaced by alanyl [MBP83-99(A(86))]. It has a role as an epitope.


The molecule <smiles>COC1=C(C=C2C(=C1)C[C@H]([C@@H](C2=O)CO)CO)O</smiles> is a member of the class of tetralins that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 7, two hydroxymethyl groups at positions 2 and 4 and a methoxy group at position 6. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a member of tetralins, a triol, an aromatic ether, a member of phenols, a primary alcohol and a cyclic ketone.


The molecule <smiles>C[C@](O)(CC([O-])=O)C([O-])=O</smiles> <smiles>C[C@](O)(CC([O-])=O)C([O-])=O</smiles> is A citramalate(2-) that is the conjugate acid of L-citramalic acid. It is also related to or classified as citramalate(2-)  .


The molecule <smiles>CC1=C(C(=C2C(=C1O)[C@]3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O</smiles> is the (-)-enantiomer of usnic acid. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a conjugate acid of a (-)-usnic acid(2-). It is an enantiomer of a (+)-usnic acid.


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)C[C@](C)(O)C(O)=O</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)C[C@](C)(O)C(O)=O</smiles> is the (3S)-diastereomer of citramalyl-CoA. Its functional parent is L-citramalic acid . It is a conjugate acid of (3S)-citramalyl-CoA(5-) . It is also related to or classified as citramalyl-CoA  .


The molecule <smiles>CCCCCC(=O)/C=C/C=C\\CCCCCCCCCC(=O)O</smiles> is an oxoeicosadienoic acid that consists of 11Z,13E-oxoeicosadienoic acid with the oxo substituent located at position 15. It has a role as a metabolite. It is an OxoEDE and an enone. It derives from a 15-HEDE. It is a conjugate acid of a 15-oxo-EDE(1-).


The molecule <smiles>C/C/1=C\\[C@@H]2[C@@H](CCC(=C)[C@@H](CC1)OO)C(=C)C(=O)O2</smiles> is a germacranolide isolated from Laurus nobilis L. It has a role as a metabolite. It is a germacranolide and a peroxol.


The molecule <smiles>COC1=C(C=CC(=C1)NC2=NC=CC(=N2)NC3=CC4=CC=CC=C4N=C3)N5CCOCC5</smiles> is a member of the class of aminopyrimidines that is pyrimidine-2,4-diamine substituted at positions N-2 and N-4 by 3-methoxy-4-(morpholin-4-yl)phenyl and quinolin-3-yl groups respectively. It has a role as an insulin-like growth factor receptor 1 antagonist. It is a member of morpholines, a monomethoxybenzene, an aminoquinoline, an aminopyrimidine, a tertiary amino compound and a secondary amino compound.


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)C4=CCCCC4)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohex-1-ene-1-carboxylic acid. It is a conjugate acid of a cyclohex-1-ene-1-carbonyl-CoA(4-).


The molecule <smiles>COC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O</smiles> is a hydroxyisoflavone that is orobol in which the hydroxy group at position 3' has been replaced by a methoxy group. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is a methoxyisoflavone and a hydroxyisoflavone. It derives from an orobol.


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)C(O[C@@H]([C@@H]1O)COS(O)(=O)=O)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)C(O[C@@H]([C@@H]1O)COS(O)(=O)=O)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O</smiles> is A carbohydrate sulfate that is 2-acetamido-6-O-sulfo-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranuronoside. It is also related to or classified as acetamides , amino disaccharide , oligosaccharide sulfate , carbohydrate acid derivative .


The molecule <smiles>C(CC(=O)C=[N+]=[N-])[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-norleucine which is substituted at position 5 by an oxo group and at position 6 by a diazo group. It is as inhibitor of various glutamine-utilising enzymes. It has a role as a bacterial metabolite, an analgesic, an antibacterial agent, an antiviral agent, an antineoplastic agent, an EC 6.3.5.5 [carbamoyl-phosphate synthase (glutamine-hydrolysing)] inhibitor, an EC 6.3.4.2 [CTP synthase (glutamine hydrolyzing)] inhibitor, an EC 6.3.5.3 (phosphoribosylformylglycinamidine synthase) inhibitor, an EC 6.3.5.2 [GMP synthase (glutamine-hydrolysing)] inhibitor, an antimetabolite, a glutamine antagonist, an apoptosis inducer, an EC 2.4.2.14 (amidophosphoribosyltransferase) inhibitor, an EC 3.5.1.2 (glutaminase) inhibitor, an EC 6.3.5.1 [NAD(+) synthase (glutamine-hydrolysing)] inhibitor and an EC 6.3.5.4 [asparagine synthase (glutamine-hydrolysing)] inhibitor. It is a non-proteinogenic L-alpha-amino acid, a diazo compound and a ketone.


The molecule <smiles>C[C@@]1(N(C(CO1)(C)C)C(=O)N2C=CN=C2)CCCC3=CC=C(C=C3)Cl</smiles> is a {2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(imidazol-1-yl)methanone that is the (S)-enantiomer of oxpoconazole. It is a conjugate base of a (S)-oxpoconazole(1+). It is an enantiomer of a (R)-oxpoconazole.


The molecule <smiles>CC(=O)C\\1=CC=C2[C@](/C1=C/C(=O)OC)(CC[C@@]3([C@@]2(CC[C@@]4([C@H]3C[C@](CC4)(C)C(=O)OC)C)C)C)C</smiles> is a tetracyclic triterpenoid that is 3,24-dinor-2,4-seco-friedelan-1(10),5,7-triene substituted by methoxycarbonyl groups at positions 2 and 29 and an oxo group at position 4. Isolated from the root bark of Hippocratea excelsa, it exhibits anti-protozoal activity against Giardia intestinalis. It has a role as a metabolite and an antiprotozoal drug. It is a methyl ketone, an enoate ester, a tetracyclic triterpenoid and a methyl ester.


The molecule <smiles>COC1=CC2=CC3=C(C(=C2C(=C1C4=C(C5=C(C6=C(C[C@H](OC6=O)C[C@@H](C[C@@H](CCCCCO)O)O)C=C5C=C4OC)O)O)O)O)C(=O)O[C@@H](C3)C[C@@H](C[C@@H](CCCCCO)O)O</smiles> is a binaphthopyran resulting from the oxidative coupling at position 8 of two molecules of monapinone E. It is a binaphthopyran and a naphtho-alpha-pyrone. It derives from a monapinone E.


The molecule <smiles>C1C[NH2+]C[C@@H](C2=CC(=C(C=C21)O)O)C3=CC=CC=C3</smiles> is an organic cation obtained by protonation of the secondary amino function of (R)-SKF 38393. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-SKF 38393. It is an enantiomer of a (S)-SKF 38393(1+).


The molecule <smiles>C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C\\C2=CC(=C(C=C2)O)O)O)O</smiles> is this compound belongs to the class of organic compounds known as quinic acids and derivatives. These are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. It is a quinic acid, a cinnamate ester, a member of styrenes, a member of catechols, a member of cyclohexanols, a tertiary alcohol and a polyol.


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


The molecule <smiles>CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O</smiles> is the citric acid salt of fentanyl, comprising equimolar amounts of citric acid and fentanyl. A mu-opioid receptor agonist, it is a potent opioid analgesic used in the management of labour pain, postoperative pain, and chronic intractable cancer pain. It is also widely used as the analgesic component of balanced anaesthesia. It has a role as a mu-opioid receptor agonist and an opioid analgesic. It contains a fentanyl.


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-heptadecanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-heptadecanoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CCCC(C)(CC(=O)N[C@@H](CCC(=O)N)C(=O)[O-])O</smiles> is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutamine.


The molecule <smiles>C[C@H]1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=C(C=C4)OC)CO)N5CCOC[C@@H]5C</smiles> is a pyridopyrimidine that is pyrido[2,3-d]pyrimidine which is substituted at positions 2 and 4 by (3S)-3-methylmorpholin-4-yl groups and at position 5 by a 3-(hydroxymethyl)-4-methoxyphenyl group. It is an mTOR complex 1/2 (mTORC1/2) dual inhibitor [mTOR = mammalian target of rapamycin]. It has a role as a mTOR inhibitor, an apoptosis inducer and an antineoplastic agent. It is a member of benzyl alcohols, a tertiary amino compound, a pyridopyrimidine and a member of morpholines.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@H](C)CC[C@@H](C(C)C)CC)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@H](C)CC[C@@H](C(C)C)CC)[H])[H])C)[H])C</smiles> is A member of the class of phytosterols that is poriferast-5-ene carrying a beta-hydroxy substituent at position 3. It has the role of marine metabolite . It has the role of plant metabolite . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as phytosterols .


The molecule <smiles>CC1=CC(=CC=C1)C2C[NH+](CCC3=C(C(=C(C=C23)O)O)Cl)C</smiles> is an organic cation obtained by protonation of the tertiary amino function of N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol.


The molecule <smiles>C1=CC=C(C=C1)C2=NC=NC=C2</smiles> is a biaryl that is pyrimidine substituted at position 4 by a phenyl group. It is a member of pyrimidines and a biaryl.


The molecule <smiles>O[C@H]1[C@@H](C[C@@](O)(C[C@@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1[C@@H](C[C@@](O)(C[C@@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is muco-Quinic acid in which the hydroxy functions at C-3 and C-5 have been esterified with trans-caffeic acid. It is also related to or classified as cyclitol carboxylic acid .


The molecule <smiles>CCOCCN1C(=NC2=CC=CC=C12)N3CCN(CCC3)C.C(=C\\C(=O)O)\\C(=O)O.C(=C\\C(=O)O)\\C(=O)O</smiles> is the fumaric acid salt of emedastine containing two molecules of fumaric acid for each molecule of emedastine. A relatively selective histamine H1 antagonist, it is used for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis. It has a role as a H1-receptor antagonist, an anti-allergic agent and an antipruritic drug. It contains an emedastine.


The molecule <smiles>COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a member of the class of coumarins that is scopoletin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a monosaccharide derivative, a member of coumarins and a beta-D-glucoside. It derives from a scopoletin.


The molecule <smiles>[C@@H]12[C@H](O[C@@]3(O[C@H](C)CC([C@@]3(O1)O)=O)[H])[C@H]([C@H]([NH2+]C)[C@@H]([C@@H]2NC)O)O</smiles> <smiles>[C@@H]12[C@H](O[C@@]3(O[C@H](C)CC([C@@]3(O1)O)=O)[H])[C@H]([C@H]([NH2+]C)[C@@H]([C@@H]2NC)O)O</smiles> is A secondary ammonium ion derived from spectinomycin by protonation of the secondary amino group located between the two alcoholic hydroxy groups. It is a conjugate acid of spectinomycin . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)C</smiles> is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and palmitoyl (hexadecanoyl) respectively. It derives from a hexadecanoic acid and a N-acetylsphingosine.


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)C[C@@](C(=O)O)(O)CC(=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)C[C@@](C(=O)O)(O)CC(=O)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an (S)-3-hydroxyacyl-CoA having (3S)-citryl as the S-acyl group. Its functional parent is coenzyme A . Its functional parent is citric acid . It is a conjugate acid of (3S)-citryl-CoA(6-) . It is also related to or classified as (S)-3-hydroxyacyl-CoA  .


The molecule <smiles>COCCNC(=O)CN(CCN(CCN(CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]</smiles> is a gadolinium coordination entity that consists of Gd(3+) coordinated to 3,6,9-triazaundecadiamide in which each of the amide nitrogens is substituted by a 2-methoxyethyl group and in which the nitrogens at positions 3, 6, and 9 are each substituted by carboxylatomethyl group. The gadolinium is coordinated to the three tertiary amino groups as well as to the carboxylate groups. A white odourless powder that is freely soluble in water, gadoversetamide has paramagnetic properties and is used as a contrast agent in magnetic resonance imaging. It distributes mainly in extracellular fluid, but does not cross the blood-brain barrier. It is used particularly in imaging the brain, spine and liver. It has a role as a MRI contrast agent.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is an N-acylsphingosine in which the ceramide N-acyl group is specified as octacosanoyl. It is a N-acylsphingosine and a N-(ultra-long-chain-acyl)-sphingoid base. It derives from an octacosanoic acid.


The molecule <smiles>Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc23)cc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O</smiles> <smiles>Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc23)cc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O</smiles> is benzylpenicillin clemizole. It has the role of H1-receptor antagonist . It is also related to or classified as clemizole(1+) salt .


The molecule <smiles>CC(=C)C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a methyl group. It derives from an acrylic acid. It is a conjugate acid of a methacrylate.


The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O</smiles> is a tetracyclic triterpenoid that is 24-methylidenelanosta-7,9(11)-diene substituted by hydroxy groups at positions 3 and 15 (3beta,15alpha stereoisomer). Isolated from Polyalthia suberosa, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a diol and a tetracyclic triterpenoid. It derives from a hydride of a lanostane.


The molecule <smiles>CCCCCCCCC(C)CC(=O)O</smiles> is a methyl-branched fatty acid that is undecanoic acid bearing a methyl substituent at position 3. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a medium-chain fatty acid. It derives from an undecanoic acid. It is a conjugate acid of a 3-methylundecanoate.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)/C)C</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a heptaprenyl group. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-all-trans-heptaprenylbenzoate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)[C@H](CO)O)O[C@@H]6[C@@H](CC(O[C@@H]6[C@@H](CO)O)(C(=O)O)O)O)O)[C@H](CO)O)O)OP(=O)(O)OCCN)CO)O)O</smiles> is a branched oligosaccharide phosphate comprising a D-galactose residue, a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the lgtA mutant of the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino hexasaccharide.


The molecule <smiles>CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2</smiles> is an alanine derivative that is the N-phenylacetyl derivative of methyl N-(2,6-dimethylphenyl)alaninate It is an alanine derivative, an aromatic amide, a carboxamide and a methyl ester.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It has a role as a human metabolite. It is a conjugate acid of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc(1-).


The molecule <smiles>CCCCCCCCCC[C@H](C(O)=O)[C@@](O)(CCC(O)=O)C(O)=O</smiles> <smiles>CCCCCCCCCC[C@H](C(O)=O)[C@@](O)(CCC(O)=O)C(O)=O</smiles> is (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid. Its functional parent is pentadecanoic acid . It is a conjugate acid of (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O</smiles> is a pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphate having thymine as the nucleobase. It is a thymidine phosphate and a pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphate. It is a conjugate acid of a ddTTP(4-).


The molecule <smiles>CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl</smiles> is a symmetrical oxalamide-based bis-quaternary ammonium ion having ethyl and 2-chlorobenzyl groups attached to the nitrogens. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor.


The molecule <smiles>CCCCCCCCCCCCC[C@H]([C@H](C)[C@@H]1[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)COC(=O)C)[C@@H](C)O)C(C)C)C)O</smiles> is a 13-membered cyclodepsipeptide isolated from the culture broth of Penicillium sp. It exhibits significant immunosuppressive effect on T-cell activiation. It has a role as an immunosuppressive agent and a Penicillium metabolite. It is a cyclodepsipeptide and a macrocycle.


The molecule <smiles>C=CCOP(=O)(O)OP(=O)(O)O</smiles> is an organic diphosphate formed by condensation of diphosphoric acid with allyl alcohol. It derives from an allyl alcohol.


The molecule <smiles>[NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1</smiles> <smiles>[NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1</smiles> is the conjugate acid of benzyl cetraxate; major species at pH 7.3. It is a conjugate acid of benzyl cetraxate . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[NH+](CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)C[C@H]3CC4=CC(=C(C=C34)OC)OC</smiles> is an organic cation obtained by protonation of the tertiary amino group of ivabradine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ivabradine.


The molecule <smiles>C[C@H](N)C[C@H](N)CC(O)=O</smiles> <smiles>C[C@H](N)C[C@H](N)CC(O)=O</smiles> is A chiral diamino acid consisting of hexanoic acid having amino substituents at the 3- and 5-positions and (S,S)-configuration. Its functional parent is hexanoic acid . It is a conjugate acid of (3S,5S)-3,5-diaminohexanoate . It is also related to or classified as beta-amino acid , diamino acid .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@H]1O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@H]1O</smiles> is A cardenolide glycoside consisting of digitoxigenin having a beta-D-glucopyrananosyl-(1->4)-alpha-L-acofriopyranosyl moiety attached at the 3-position. Its functional parent is digitoxigenin . It is also related to or classified as cardenolide glycoside .


The molecule <smiles>C/C(=C/CC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=CC(=C(C=C4O)O)O)/CO</smiles> is an extended flavonoid that is flavone substituted by hydroxy groups at positions 5, 2', 4' and 5', a 3-(hydroxymethyl)but-2-en-1-yl group at position 3 and a 6,6-dimethyl-3,6-dihydro-2H-pyran group across positions 7 and 8. It has been isolated from Artocarpus odoratissimus. It has a role as a plant metabolite. It is a tetrahydroxyflavone and an extended flavonoid.


The molecule <smiles>C1=CC(=CC=C1CCCC[C@@H](CCC2=CC(=C(C=C2)O)O)O)O</smiles> is a diarylheptanoid that is heptan-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)[O-])C=O)CO[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)O)O)O</smiles> is a 3-oxo monocarboxylic acid anion that is the conjugate base of 4'-O-demethylsordarin, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4'-O-demethylsordarin.


The molecule <smiles>[C@H]1([C@]2(C[C@H](C(O2)=O)CC[C@@H](C(=CC1)C)O)[H])C(C)=C</smiles> <smiles>[C@H]1([C@]2(C[C@H](C(O2)=O)CC[C@@H](C(=CC1)C)O)[H])C(C)=C</smiles> is A sesquiterpene lactone with formula C15H22O3 that is isolated from Viola yedoensis and Aristolochia versicolor. 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 sesquiterpene lactone , oxabicycloalkane , germacrane sesquiterpenoid , olefinic compound .


The molecule <smiles>CC(C1OCCO1)C2=CC=CC=C2</smiles> is a dioxolane that is 1,3-dioxolane substituted by a 1-phenylethyl group at position 2. It has a role as a metabolite. It is a dioxolane, a cyclic acetal and a member of benzenes. It derives from a hydride of a 1,3-dioxolane.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]3[C@]4(NC(N[C@]4(CS3)[H])=O)[H])=O)=O)NC(C)=O)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]3[C@]4(NC(N[C@]4(CS3)[H])=O)[H])=O)=O)NC(C)=O)O</smiles> is A disaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is also related to or classified as biotins , disaccharide derivative .


The molecule <smiles>C=1(C=NC(=CC1)C(F)(F)F)[C@@H]([S@@](C)(=NC#N)=O)C</smiles> <smiles>C=1(C=NC(=CC1)C(F)(F)F)[C@@H]([S@@](C)(=NC#N)=O)C</smiles> is A [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has S configuration at both the sulfur atom and at the carbon attached to position 3 of the pyridine ring. It is also related to or classified as [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide  .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)[NH3+])O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the five free amino groups of 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 6'''-hydroxyneomycin C.


The molecule <smiles>COC(=O)C(CC1=CC2=C(C=C1)N=C(C=C2)C3=C(C=CC=C3Cl)Cl)NCC4=C(C=CC=C4Cl)Cl</smiles> is an alanine derivative that is methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate in which one of the hydrogens attached to the primary amino group is replaced by a 2,6-dichlorobenzyl group. It is a member of quinolines, an alpha-amino acid ester, a dichlorobenzene, a non-proteinogenic amino acid derivative and a secondary amino compound. It derives from a methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate.


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O</smiles> is a purine ribonucleoside 5'-monophosphate having xanthine as the nucleobase. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine ribonucleoside 5'-monophosphate and a xanthosine 5'-phosphate. It is a conjugate acid of a 5'-xanthylate(2-).


The molecule <smiles>C1=CC(=CC=C1CCNC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of gamma-glutamyltyramine It is a tautomer of a gamma-glutamyltyramine.


The molecule <smiles>OC(C1C2(C(C3C(C4(C(=CC3)CC(OC5OC(C(O)C(O)C5O)CO)CC4OC(=O)C)C)CC2)CC1)C)(C6OC(=O)C(=C(C6)C)C)C</smiles> <smiles>OC(C1C2(C(C3C(C4(C(=CC3)CC(OC5OC(C(O)C(O)C5O)CO)CC4OC(=O)C)C)CC2)CC1)C)(C6OC(=O)C(=C(C6)C)C)C</smiles> is Physalolactone B 3-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as withanolide .


The molecule <smiles>CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\3=C\C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C</smiles> <smiles>CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\3=C\C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C</smiles> is the (3Z)-isomer of (2R)-phycocyanobilin. It is a conjugate acid of (2R,3Z)-phycocyanobilin(2-) . It is also related to or classified as (2R)-phycocyanobilin  .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C)[C@@H]6OC([C@@H](O)[C@H](O)C6OC(=O)C)CO</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C)[C@@H]6OC([C@@H](O)[C@H](O)C6OC(=O)C)CO</smiles> is Acacetin 7-Rhamnosyl-(1->6)[2''-acetylglucosyl-(1->2)glucoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1N=NC2=C(C=C(C=C2)O)O)[N+](=O)[O-]</smiles> is an azobenzene in which the phenyl rings are 4-nitro- and 2,4-dihydroxy-substituted respectively. It is a member of resorcinols, a C-nitro compound and a member of azobenzenes.


The molecule <smiles>Cc1c(CC(=O)NN)c(=O)oc2c(F)c(O)c(F)cc12</smiles> <smiles>Cc1c(CC(=O)NN)c(=O)oc2c(F)c(O)c(F)cc12</smiles> is marina blue dye. It has the role of fluorochrome . Its functional parent is 6,8-difluoro-7-hydroxy-4-methylcoumarin . It is also related to or classified as carbohydrazide  .


The molecule <smiles>CC/C=C\\C[C@H]1[C@H](CCC1=O)CC(=O)[O-]</smiles> is a jasmonate anion resulting from the removal of a proton from the carboxy group of (+)-7-isojasmonic acid. The major species at pH 7.3. It is a conjugate base of a (+)-7-isojasmonic acid.


The molecule <smiles>CCCN1C=CC=C1C(=O)CO</smiles> is a pyrrole carrying propyl and hydroxyacetyl groups at the 1- and 2-positions respectively. It is a member of pyrroles and a primary alpha-hydroxy ketone.


The molecule <smiles>C1(C=2C=C(C(O)=CC2)O)OC=3C(=C(C=C(C3)O)O)CC1O</smiles> <smiles>C1(C=2C=C(C(O)=CC2)O)OC=3C(=C(C=C(C3)O)O)CC1O</smiles> is members of the class of hydroxyflavan that have a flavan-3-ol skeleton and its substituted derivatives. It is also related to or classified as hydroxyflavan .


The molecule <smiles>C1=C(C(=O)C(=CC1=O)Cl)Cl</smiles> is a member of the class of 1,4-benzoquinones that is p-benzoquinone in which the hydrogens at positions 2 and 6 have been replaced by chlorines. A highly toxic and carcinogenic disinfection by-product found in drinking water. It has a role as a carcinogenic agent and a poison. It is a member of 1,4-benzoquinones and an organochlorine compound.


The molecule <smiles>C(=O)([C@@H](N)CCS(C)(=O)=O)O</smiles> <smiles>C(=O)([C@@H](N)CCS(C)(=O)=O)O</smiles> is an L-methionine derivative in which the sulfur has been oxidised to the corresponding sulfone. It has the role of animal metabolite . It is also related to or classified as methionine sulfone  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-methionine derivative .


The molecule <smiles>C1=CC(=CC(Br)=C1O)CC[NH3+]</smiles> <smiles>C1=CC(=CC(Br)=C1O)CC[NH3+]</smiles> is this compound belongs to the class of organic compounds known as o-bromophenols. Brominated marine phenethylamine derivative. It is also related to or classified as organic molecular entity .


The molecule <smiles>CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO</smiles> is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a glycoloyl(methyl)amino group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is a benzenedicarboxamide and an organoiodine compound.


The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)OC</smiles> is a trimethoxyflavone that is the 7,3',4'-trimethyl ether derivative of quercetin. It has been isolated from Euodia confusa. It has a role as a metabolite and a plant metabolite. It is a dihydroxyflavone, a member of flavonols, a trimethoxyflavone and a member of 3'-methoxyflavones. It derives from a quercetin.


The molecule <smiles>Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O</smiles> <smiles>Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O</smiles> is A tetrahydroxyanthraquinone having the four hydroxy groups at the 1-, 2-, 5- and 8-positions. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as tetrahydroxyanthraquinone .


The molecule <smiles>Cc1c(CCC(O)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O</smiles> <smiles>Cc1c(CCC(O)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O</smiles> is protoporphyrinate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as protoporphyrins .


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)/C)/C</smiles> is a retinoid that is retinoic acid in which the carboxy proton has been replaced by a beta-D-glucuronyl residue. It has a role as a human metabolite. It is a member of glucuronic acids and a retinoid. It derives from an all-trans-retinoic acid. It is a conjugate acid of a 1-O-(all-trans-retinoyl)-beta-D-glucuronate.


The molecule <smiles>Oc1cc(O)c2C(=O)c3c(O)c(O)cc(O)c3C(=O)c2c1O</smiles> <smiles>Oc1cc(O)c2C(=O)c3c(O)c(O)cc(O)c3C(=O)c2c1O</smiles> is A hexahydroxyanthraquinone that is anthracene-9,10-dione in which the six hydroxy substituents are located at positions 1, 2, 4, 5, 6 and 8. Used as as a hematoxylin substitute in H&E staining. It has the role of histological dye . It is also related to or classified as hexahydroxyanthraquinone .


The molecule <smiles>C1[C@@]2(N3C\C(\[C@]1([C@H]([C@@]45C[C@@]3(O[C@@]24N(C6=C5C=CC=C6)C)[H])C(OC)=O)[H])=C\C)[H]</smiles> <smiles>C1[C@@]2(N3C\C(\[C@]1([C@H]([C@@]45C[C@@]3(O[C@@]24N(C6=C5C=CC=C6)C)[H])C(OC)=O)[H])=C\C)[H]</smiles> is ervincine. Its functional parent is picrinine . It is also related to or classified as furans , alkaloid ester .


The molecule <smiles>C=1C=CC(=CC1)C(=O)OCCC</smiles> <smiles>C=1C=CC(=CC1)C(=O)OCCC</smiles> is A benzoate ester obtained by condensation of benzoic acid and propanol. It has a balsamic odor reminescent of nuts with a sweet, fruity, nut-like taste. It has the role of flavouring agent . It has the role of antimicrobial food preservative . It has the role of plant metabolite . It is also related to or classified as benzoate ester .


The molecule <smiles>CCCCCCCC(C(=O)O)C(=O)O</smiles> is a dicarboxylic acid that is malonic acid substituted with a heptyl group at position C-2. It has a role as a metabolite. It derives from a malonic acid.


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C(CC=CC2=O)C3=CN=CC=C3</smiles> <smiles>COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C(CC=CC2=O)C3=CN=CC=C3</smiles> is LSM-36615. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1</smiles> <smiles>CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1</smiles> is the ethyl ester of clofibric acid. It has the role of geroprotector . It has the role of antilipemic drug . It has the role of anticholesteremic drug . It has the role of PPARalpha agonist . Its functional parent is clofibric acid . It is also related to or classified as ethyl ester  . It is also related to or classified as aromatic ether , monochlorobenzenes .


The molecule <smiles>C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl</smiles> is 2,1,3-Benzothiadiazole substituted at C-4 by a Delta(1)-imidazolin-2-ylamino group and at C-4 by a chloro group. It is an agonist at alpha2-adrenergic receptor sites. It has a role as an alpha-adrenergic agonist and a muscle relaxant. It is a benzothiadiazole and a member of imidazoles.


The molecule <smiles>C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)OC5=C(C(=O)NC(=O)N5)F.[Na+].[Li+]</smiles> <smiles>C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)OC5=C(C(=O)NC(=O)N5)F.[Na+].[Li+]</smiles> is insilico novel compound for Colorectal Cancer. It is also related to or classified as piperazines .


The molecule <smiles>C1C[C@@H](C(=O)C[C@H]1C(=O)O)O</smiles> is a 4-oxo monocarboxylic acid, a 5-hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a cyclohexanecarboxylic acid. It is a conjugate acid of a (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OCCCCCC(=O)O)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a glycoside that consists of alpha-D-galactosyl-(1->3)-alpha-D-galactosyl-(1->4)-N-acetyl-D-glucosamine in which the hydrogen at the reducing end is substituted by a carboxypentyl group. It is a glycoside, a monocarboxylic acid and a trisaccharide derivative.


The molecule <smiles>CC1=CC=C(C=C1)C2=NNC3(S2)C4=CC=CC=C4NC3=O</smiles> <smiles>CC1=CC=C(C=C1)C2=NNC3(S2)C4=CC=CC=C4NC3=O</smiles> is 5'-(4-methylphenyl)-2-spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]one. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)O</smiles> is a limonoid that is salannin in which the acetyloxy group at position 6 is replaced by a hydroxy group. It has been isolated from Azadirachta indica. It has a role as an anti-inflammatory agent and a plant metabolite. It is a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a tiglic acid and a salannin.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C(O)=O</smiles> is 3-hexaprenyl-4-hydroxybenzoic acid. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It is a conjugate acid of 4-hydroxy-3-all-trans-hexaprenylbenzoate . It is also related to or classified as monohydroxybenzoic acid .


The molecule <smiles>NC(=O)CCCCC(S)CCSC(=O)CCCC(O)=O</smiles> <smiles>NC(=O)CCCCC(S)CCSC(=O)CCCC(O)=O</smiles> is S(8)-glutaryldihydrolipoamide. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as S-substituted dihydrolipoamide .


The molecule <smiles>OC=1C(=CC=2C(C1)=CC=CC2)C(=O)N/N=C/C=3C(O)=CC(O)=C(O)C3</smiles> <smiles>OC=1C(=CC=2C(C1)=CC=CC2)C(=O)N/N=C/C=3C(O)=CC(O)=C(O)C3</smiles> is dynamin inhibitor. It has the role of EC 3.6.5.5 (dynamin GTPase) inhibitor . It is also related to or classified as aromatic alcohol  .


The molecule <smiles>Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O</smiles> <smiles>Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O</smiles> is the dicarboxylate anion of protoporphyrin, obtained by deprotonation of both carboxy groups. It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)NC3=CC=C(C=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>C1CCN2[C@@H](CN(C1)C(=O)NC3=CC=C(C=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (8R,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C(CCN)CCNCCCN</smiles> is a polyazaalkane that is the 1,4,11-triaza derivative of undecane. It has a role as an Escherichia coli metabolite. It is a polyazaalkane and a triamine. It is a conjugate base of an aminopropylcadaverine(3+).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative in which two alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@@](O)([C@H](CC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>C[C@@](O)([C@H](CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as 3-hydroxybutane-1,2,3-tricarboxylate  . It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>N(CCCCCCCCCCCC)C1=NC(NCCN(C)C)=NC(=C1)C</smiles> <smiles>N(CCCCCCCCCCCC)C1=NC(NCCN(C)C)=NC(=C1)C</smiles> is dual action dynamin inhibitor. It has the role of EC 3.6.5.5 (dynamin GTPase) inhibitor . It is also related to or classified as aromatic amine .


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C(CC=CC2=O)C3=CC=CS3</smiles> <smiles>COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C(CC=CC2=O)C3=CC=CS3</smiles> is LSM-36617. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>Oc1cccc2C(=O)c3c(O)cccc3C(=O)c12</smiles> <smiles>Oc1cccc2C(=O)c3c(O)cccc3C(=O)c12</smiles> is A  dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 5. It is also related to or classified as dihydroxyanthraquinone  .


The molecule <smiles>OI(=O)(O)(O)(O)[O-]</smiles> is a monovalent inorganic anion obtained by deprotonation of one of the six OH groups in orthoperiodic acid acid. It is an orthoperiodate ion and a monovalent inorganic anion. It is a conjugate base of an orthoperiodic acid. It is a conjugate acid of an orthoperiodate(2-).


The molecule <smiles>CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C</smiles> is a benzochromenone that is 3,4-dihydro-2H-benzo[h]chromene-5,6-dione substituted by geminal methyl groups at position 2. Isolated from Tabebuia avellanedae, it exhibits antineoplastic and anti-inflammatory activities. It has a role as an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is a benzochromenone and a member of orthoquinones.


The molecule <smiles>CC(C)CC(=O)SCCC(S)CCCCC(N)=O</smiles> <smiles>CC(C)CC(=O)SCCC(S)CCCCC(N)=O</smiles> is S(8)-(3-methylbutanoyl)dihydrolipoamide. It has the role of human metabolite . It is also related to or classified as S-(methylbutanoyl)dihydrolipoamide .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C(C=3OC=4C(C(=O)C3OC5OCC(O)C(O)C5O)=C(O)C=C(OC)C4)C=CC2O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C(C=3OC=4C(C(=O)C3OC5OCC(O)C(O)C5O)=C(O)C=C(OC)C4)C=CC2O)C</smiles> is Peumoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CNCC(O)C1=CC(O)=C(O)C=C1</smiles> <smiles>CNCC(O)C1=CC(O)=C(O)C=C1</smiles> is A catecholamine in which the aminoethyl side-chain is hydroxy-substituted at C-1 and methylated on nitrogen. It is also related to or classified as catecholamine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@H]([C@H](C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O</smiles> is a synthetic chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl, methoxy and methyl functions attached at position 3.


The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C</smiles> is a diterpene alkaloid isolated from Delphinium shawurense. It is a dicarboximide, a pyrrolidinone, a diterpene alkaloid and a benzoate ester. It derives from a hydride of an aconitane.


The molecule <smiles>C1COCCOc2ccccc2OCCOCCO1</smiles> <smiles>C1COCCOc2ccccc2OCCOCCO1</smiles> is A crown ether that is 15-crown-5 ortho-fused to a benzene ring. It is also related to or classified as crown ether .


The molecule <smiles>CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A carbohydrate-containing antibiotic that is the  semisynthetic derivative of lincomycin, a natural antibiotic. It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is lincomycin .   It is also related to or classified as organochlorine compound  . It is also related to or classified as carbohydrate-containing antibiotic , S-glycosyl compound , pyrrolidinecarboxamide , semisynthetic derivative .


The molecule <smiles>C[C@@H]([C@H](C1=CC=CC=C1)O)NC</smiles> is a member of the class of the class of phenylethanolamines that is (1S)-2-(methylamino)-1-phenylethan-1-ol in which the pro-S hydrogen at position 2 is replaced by a methyl group. It has a role as a sympathomimetic agent, an anti-asthmatic drug, a bronchodilator agent, a vasoconstrictor agent, a central nervous system drug, a nasal decongestant, a xenobiotic and a plant metabolite. It is a secondary alcohol, a secondary amino compound and a member of phenylethanolamines. It is a conjugate base of a pseudoephedrine(1+).


The molecule <smiles>CC1=C(C(=C(C2=C1OC=C(C2=O)C3=CC=CC=C3O)O)OC)O</smiles> is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6, a methyl group at position 8 and hydroxy groups at positions 5, 7 and 2'. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of 2'-hydroxyisoflavones, a member of 7-hydroxyisoflavones and a methoxyisoflavone. It derives from an isoflavone.


The molecule <smiles>Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1</smiles> <smiles>Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1</smiles> is xanthopurpurin. It has the role of metabolite . It is also related to or classified as dihydroxyanthraquinone  .


The molecule <smiles>[H]OOS(=O)(=O)O[H]</smiles> <smiles>[H]OOS(=O)(=O)O[H]</smiles> is peroxysulfuric acid. It is a conjugate acid of peroxysulfate(1-) . It is also related to or classified as sulfur oxoacid .


The molecule <smiles>CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O</smiles> is a thiol and a phosphopantetheine. It has a role as a cofactor. It is a conjugate acid of a pantetheine 4'-phosphate(2-).


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A pyrimidine ribonucleoside 5'-tetraphosphate compound having 5'-uridinyl residues at the P(1)- and P(4)-positions. It has the role of P2Y2 receptor agonist . It has the role of mouse metabolite . It is also related to or classified as uridine 5'-phosphate , pyrimidine ribonucleoside 5'-tetraphosphate .


The molecule <smiles>CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-methionine. It has a role as a mouse metabolite and a rat metabolite.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is the S-phytanoyl derivative of coenzyme A. It derives from a coenzyme A and a phytanic acid. It is a conjugate acid of a phytanoyl-CoA(4-).


The molecule <smiles>ClC(Cl)([H])[H]</smiles> <smiles>ClC(Cl)([H])[H]</smiles> is dichloromethane-d2. It has the role of NMR solvent . It is also related to or classified as chloromethanes , deuterated compound , volatile organic compound .


The molecule <smiles>CC(C)C1=C2C=C(C)C(=C1O2)O</smiles> <smiles>CC(C)C1=C2C=C(C)C(=C1O2)O</smiles> is carvacrol ether. It has the role of genotoxin . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC[C@@H](C)[C@@H](CO[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NCC(CS)N</smiles> <smiles>CC[C@@H](C)[C@@H](CO[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NCC(CS)N</smiles> is (2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-mercaptopropyl)amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester. It is also related to or classified as secondary carboxamide  . It is also related to or classified as thiol  . It is also related to or classified as isopropyl ester  . It is also related to or classified as sulfone  .


The molecule <smiles>C(CC(=O)[O-])CN=C(N)N</smiles> is a monocarboxylic acid anion that is the conjugate base of 4-guanidinobutanoic acid. It has a role as a fungal metabolite. It is a conjugate base of a 4-guanidinobutanoic acid.


The molecule <smiles>C1ON(CC=2C=CC=CC2Cl)C(C1(C)C)=O</smiles> <smiles>C1ON(CC=2C=CC=CC2Cl)C(C1(C)C)=O</smiles> is an isoxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2-chlorobenzyl group at position 2 and two methyl groups at position 4. It has the role of carotenoid biosynthesis inhibitor . It has the role of herbicide . It has the role of agrochemical . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as isoxazolidinone , monochlorobenzenes .


The molecule <smiles>CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl</smiles> is a dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by imidazol-1-ylmethyl, 2,4-dichlorophenyl, and [para-(4-acetylpiperazin-1-yl)phenoxy]methyl groups, respectively. It is an ether, a member of imidazoles, a N-arylpiperazine, a dioxolane, a dichlorobenzene and a N-acylpiperazine.


The molecule <smiles>C1=CC=C(C(=C1)C=O)[N+](=O)[O-]</smiles> is benzaldehyde substituted at the ortho-position with a nitro group. It is a C-nitro compound and a member of benzaldehydes.


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)c1ccc(O)o1</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)c1ccc(O)o1</smiles> is the S-(5-hydroxy-2-furoyl) derivative of coenzyme A. Its functional parent is 2-furoyl-CoA . It is a conjugate acid of 5-hydroxy-2-furoyl-CoA(5-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(OC5OC(C(O)C(O)C5O)C)=CC3O)COC(=O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(OC5OC(C(O)C(O)C5O)C)=CC3O)COC(=O)C</smiles> is Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCC(C)C(=O)SCCC(S)CCCCC(N)=O</smiles> <smiles>CCC(C)C(=O)SCCC(S)CCCCC(N)=O</smiles> is S(8)-(2-methylbutanoyl)dihydrolipoamide. It has the role of human metabolite . It is also related to or classified as S-(methylbutanoyl)dihydrolipoamide .


The molecule <smiles>C=1([O-])[C@@H]2OC=3C=4[C@@]25CC[NH+]([C@@H](C5=CC1)CC4C=CC3OC)C</smiles> <smiles>C=1([O-])[C@@H]2OC=3C=4[C@@]25CC[NH+]([C@@H](C5=CC1)CC4C=CC3OC)C</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2.Cl</smiles> is a hydrochloride that is the monohydrochloride salt of methapyrilene. It has a role as a H1-receptor antagonist, an anti-allergic agent, a sedative and a carcinogenic agent. It derives from a methapyrilene.


The molecule <smiles>C/C/1=C\\[C@H]([C@H]2[C@H](CC(=C)[C@@H](CC1)O)OC(=O)C2=C)O</smiles> is a germacrane sesquiterpenoid found Tanacetum vulgare that is tatridin A in which the double bond at position 9-10 has migrated to position 10-14 and in which the hydroxy group at position 1 has epimerised from alpha- to beta-. It has a role as a metabolite. It is a gamma-lactone, a germacrane sesquiterpenoid, a diol and an organic heterobicyclic compound.


The molecule <smiles>CCC(=O)N(C[C@@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)CC(C)C</smiles> <smiles>CCC(=O)N(C[C@@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)CC(C)C</smiles> is N-[[(2S,3R,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)propanamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COC1=CC=CC=C1NC(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>COC1=CC=CC=C1NC(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (1S,5R)-7-[4-(3-cyanophenyl)phenyl]-N-(2-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


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


The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1S(=O)(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> <smiles>C1[C@@H]2C([C@@H](N2)CN1S(=O)(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(1S,5R)-3-(phenylmethyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[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](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide, denoted Le(a)Le(x), consisting of a tetrasaccharide backbone of beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and D-glucosamine residues linked glycosidically in a (1->3), (1->3), (1->4) sequence, the N-acetyl-beta-D-glucosaminyl and reducing-end N-acetyl-D-glucosamine residues of which also carry alpha-L-fucosyl residues via (1->4) and (1->3) glycosidic linkages respectively. The mouse anti-Le(a) monoclonal antibody SPM 522 has been reported to bind to Le(a)Le(x)  better than to Le(a) alone. It has the role of tumour antigen . Its functional parent is beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminide . Its functional parent is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc . It is also related to or classified as amino hexasaccharide .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-38914. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CS(=O)(=O)OC1=C(C(=CC=C1)Cl)[C@@H]2CC(=NO2)C3=CSC(=N3)C4CCN(CC4)C(=O)CN5C(=CC(=N5)C(F)F)C(F)F</smiles> is a 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide that has (S)-configuration. It has a role as a fungicide. It is an enantiomer of a (R)-fluoxapiprolin.


The molecule <smiles>C1(=O)NC(=O)NC(=O)N1</smiles> is the enol tautomer of isocyanuric acid. It has a role as a xenobiotic. It is a member of 1,3,5-triazines and a heteroaryl hydroxy compound. It is a tautomer of an isocyanuric acid.


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C(CC=CC2=O)C3CCCCC3</smiles> <smiles>COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C(CC=CC2=O)C3CCCCC3</smiles> is LSM-36623. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>[C]</smiles> <smiles>[C]</smiles> is A p-block element atom with a symbol Og and atomic number 118. It is also related to or classified as noble gas atom , p-block element atom .


The molecule <smiles>OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A fructopyranose having D-configuration. It has the role of sweetening agent . It is also related to or classified as D-fructose  . It is also related to or classified as fructopyranose  . It is also related to or classified as cyclic hemiketal .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It has a role as a human metabolite. It derives from an octadecanoic acid and a linoleic acid. It is a conjugate acid of a CDP-1-stearoyl-2-linoleoyl-sn-glycerol(2-).


The molecule <smiles>C([C@@H]([C@H](C(=O)[C@@H](C(=O)[O-])O)O)O)O</smiles> is the conjugate base of 3-dehydro-L-gulonic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3-dehydro-L-gulonic acid.


The molecule <smiles>CCN(CC)CCOc1ccc(cc1)C(c1ccccc1)=C(Cl)c1ccccc1</smiles> <smiles>CCN(CC)CCOc1ccc(cc1)C(c1ccccc1)=C(Cl)c1ccccc1</smiles> is clomiphene. It has the role of estrogen receptor modulator . It has the role of estrogen antagonist . It is also related to or classified as tertiary amine  .


The molecule <smiles>COC1=CC(=CC(=C1)CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N)OC</smiles> <smiles>COC1=CC(=CC(=C1)CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N)OC</smiles> is 4-[4-[(1S,5R)-3-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>[Ts]</smiles> <smiles>[Ts]</smiles> is A halogen atom with a symbol Ts and atomic number 117. It is also related to or classified as halogen  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9S,10S)-16-[(3,5-dimethyl-4-isoxazolyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Oc1ccc2c(O)c3ccccc3cc2c1O</smiles> <smiles>Oc1ccc2c(O)c3ccccc3cc2c1O</smiles> is an anthracenetriol having the three hydroxy substituents at the 1-, 2- and 10-positions. It has the role of allergen . It is also related to or classified as anthracenetriol  .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)C2=C(C(=C(N2)Cl)Cl)N3C(=C(C(=C3Cl)Cl)Br)C(=O)C4=CC=CC=C4O)O</smiles> is a member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by a bromo group at position 3, four chloro groups at positions 4, 4', 5 and 5' and two 2-hydroxybenzoyl moieties at positions 2 and 2'. It is isolated from Streptomyces sp.CNQ-418 and exhibits cytotoxic and antibacterial activities. It has a role as an antimicrobial agent, an antibacterial agent, a bacterial metabolite and a marine metabolite. It is an organochlorine compound, a member of phenols, a member of pyrroles, an organobromine compound and an aromatic ketone.


The molecule <smiles>COC1=C(C=C(C=C1)CCCC2=CC(=C(C=C2OC)O)O)OC</smiles> is a member of the class of catechols that is benzene-1,2-diol substituted by a methoxy group at position 5 and a 3-(3,4-dimethoxyphenyl)propyl group at position 4. It has been isolated from the stems of Combretum griffithii. It has a role as a plant metabolite. It is a member of catechols and a dimethoxybenzene.


The molecule <smiles>[Lv]</smiles> <smiles>[Lv]</smiles> is A chalcogen atom with a symbol Lv and atomic number 116. It is also related to or classified as chalcogen  .


The molecule <smiles>O=C(N(C([2H])([2H])[2H])C([2H])([2H])[2H])[2H]</smiles> <smiles>O=C(N(C([2H])([2H])[2H])C([2H])([2H])[2H])[2H]</smiles> is N,N-dimethylformamide-d7. It has the role of NMR solvent . It is also related to or classified as volatile organic compound , formamides , deuterated compound .


The molecule <smiles>C1COCCN1P(=O)(N2CCOCC2)OCCCCCCCCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.


The molecule <smiles>COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC</smiles> is a benzylisoquinoline alkaloid that is isoquinoline substituted by methoxy groups at positions 6 and 7 and a 3,4-dimethoxybenzyl group at position 1. It has been isolated from Papaver somniferum. It has a role as a vasodilator agent and an antispasmodic drug. It is a benzylisoquinoline alkaloid, a member of isoquinolines and a dimethoxybenzene.


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O</smiles> is a dipeptide consisting of L-asparagine substituted on the alpha-nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide consisting of beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues all linked sequentially (1->4), to the mannosyl residue of which are linked two alpha-D-mannosyl residues via (1->3) and (1->6) glycosidic linkages while the N-acetyl-beta-D-glucosamine at the reducing end carries also via a (1->6) linkage an alpha-L-fucosyl residue. It is also related to or classified as alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>[Mc]</smiles> <smiles>[Mc]</smiles> is A pnictogen atom with a symbol Mc and atomic number 115.  It is also related to or classified as pnictogen  . It is also related to or classified as post-transition metal atom .


The molecule <smiles>C(CC(=O)O)C(C(=O)O)N</smiles> is an alpha-amino acid that is glutaric acid bearing a single amino substituent at position 2. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a 2-carboxyethyl group. It is a conjugate acid of a glutamate(1-).


The molecule <smiles>[O-]S(=O)[O-]</smiles> is a sulfur oxoanion that is the conjugate base of hydrogen sulfite (H2SO3). It is a sulfur oxoanion, a sulfur oxide and a divalent inorganic anion. It is a conjugate base of a hydrogensulfite.


The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC</smiles> is a diterpene alkaloid with formula C35H49NO9 that is isolated from several Aconitum species. It has a role as a plant metabolite, a human urinary metabolite and a xenobiotic. It is an acetate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound, a benzoate ester and an aromatic ether. It derives from a hydride of an aconitane.


The molecule <smiles>[Nh]</smiles> <smiles>[Nh]</smiles> is A boron group element atom with a symbol Nh and atomic number 113. It is also related to or classified as post-transition metal atom , boron group element atom .


The molecule <smiles>CC1(CC2(CCC1C2)C)C</smiles> is a monoterpene that is bicyclo[2.2.1]heptane substituted by methy groups at positions 1, 3 and 3. It is a monoterpene, a terpenoid fundamental parent and a carbobicyclic compound.


The molecule <smiles>CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl</smiles> is a methyl ester resulting from the formal condensation of the carboxylic acid group of 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid with methanol. It is an aromatic ether, a dichlorobenzene, a diether and a methyl ester.


The molecule <smiles>CC(C)(CCC(=O)O)C(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is pentanedioic acid with two methyl groups substituted at position C-2. It has a role as a metabolite.


The molecule <smiles>CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12</smiles> <smiles>CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12</smiles> is A 5'-deoxyribonucleoside consisting of inosine where the 5'-hydroxy group is substituted by a methylsulfanyl group. Its functional parent is inosine . It is also related to or classified as inosines , 5'-deoxyribonucleoside .


The molecule <smiles>O=C1NC=NC2=C1N=CN2C3OC(COP(=O)([O-])OC4C(O)C(O)C(OC4C[NH3+])OC5C(O)C(OC6OC(CO)C(O)C([NH3+])C6O)C(NC(=O)C(O)CC[NH3+])CC5[NH3+])C(O)C3O</smiles> <smiles>O=C1NC=NC2=C1N=CN2C3OC(COP(=O)([O-])OC4C(O)C(O)C(OC4C[NH3+])OC5C(O)C(OC6OC(CO)C(O)C([NH3+])C6O)C(NC(=O)C(O)CC[NH3+])CC5[NH3+])C(O)C3O</smiles> is 4'-inosinylylamikacin(3+). Its functional parent is amikacin(4+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[Fl]</smiles> <smiles>[Fl]</smiles> is A carbon group element atom with a symbol Fl and atomic number 114. It is also related to or classified as post-transition metal atom , carbon group element atom .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O)OC(=O)CCCCCCCCCCCCCCCO</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with 16-hydroxypalmitic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.