The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O[C@H]([C@@H]([C@H]4O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)NC(=O)C)CO)O)O)O)O)O</smiles> is a branched amino hexasaccharide consisting of the linear sequence alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage. It has a role as an epitope. It is an amino hexasaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-36:3 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It is a phosphatidylcholine O-36:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-icosa-8,11,14-trienoic acid.


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](CO)O</smiles> is a 1-acyl-sn-glycerol that is the S-enantiomer of 1-myristoyl glycerol. It is a 1-monomyristoylglycerol and a 1-acyl-sn-glycerol. It is an enantiomer of a 3-myristoyl-sn-glycerol.


The molecule <smiles>C1=CC=C(C2=C1N[C@]3([C@@H](C=CCC3=N2)C(=O)O)[H])C(=O)O</smiles> <smiles>C1=CC=C(C2=C1N[C@]3([C@@H](C=CCC3=N2)C(=O)O)[H])C(=O)O</smiles> is A member of the class of phenazines that is 1,4,10,10a-tetrahydrophenazine substituted at positions 1 and 6 by carboxy groups (the 1R,10aS-diastereomer). It has the role of bacterial metabolite . It is a conjugate acid of (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylate . It is also related to or classified as amino dicarboxylic acid , phenazines .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(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)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-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>OC(=O)CCCCCCCC=C</smiles> <smiles>OC(=O)CCCCCCCC=C</smiles> is A decenoic acid having the double bond at position 9. It has the role of metabolite . It is a conjugate acid of dec-9-enoate . It is also related to or classified as decenoic acid .


The molecule <smiles>Cl.Cl.COC1=CC(=CC(OC)=C1OC)C(=O)OCCCN1CCCN(CCCOC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC1</smiles> <smiles>Cl.Cl.COC1=CC(=CC(OC)=C1OC)C(=O)OCCCN1CCCN(CCCOC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC1</smiles> is the dihydrochloride salt of dilazep. It inhibits adenosine uptake, ischemic damage, platelet aggregation, and membrane transport of nucleosides. It has the role of vasodilator agent . It has the role of platelet aggregation inhibitor . It has the role of cardioprotective agent . It is also related to or classified as hydrochloride .


The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\[C@H](C)O)O</smiles> <smiles>C(C([O-])=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\[C@H](C)O)O</smiles> is A dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxydocosahexaenoate .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC([C@H]([C@H]8O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O</smiles> is a triterpenoid saponin that is composed of soyasapogenol A having an alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It is a pentacyclic triterpenoid, a triterpenoid saponin, a trisaccharide derivative and a carbohydrate acid derivative. It derives from a soyasapogenol A.


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#18. It is also related to or classified as organic molecular entity .


The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)O)NC=O</smiles> is a N-acyl-L-glutamic acid and a N-formyl amino acid. It has a role as a mouse metabolite. It is a conjugate acid of a N-formyl-L-glutamate(2-).


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@H]([C@H](O2)CO)O)O)O</smiles> is an amino disaccharide composed of D-galactose and 2-acetamido-2-deoxy-alpha-D-glucopyranosyl residues in (alpha-1->3) linkage. It is an amino disaccharide, a glucosamine oligosaccharide and a glycosylglucose derivative. It derives from a N-acetyl-alpha-D-glucosamine and an alpha-D-galactose.


The molecule <smiles>C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4</smiles> is a chromone substituted with a phenyl group at position 8 and a morpholine group at position 2. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an autophagy inhibitor. It is a member of chromones, a member of morpholines and an organochlorine compound.


The molecule <smiles>CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC</smiles> <smiles>CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC</smiles> is A macrolide that is produced by the fermentation of Streptomyces hygroscopicus and exhibits strong immunosuppressant properties. It has the role of immunosuppressive agent . It has the role of antifungal agent . It has the role of bacterial metabolite . It is also related to or classified as macrolide  . It is also related to or classified as ether  . It is also related to or classified as secondary alcohol  . It is also related to or classified as lactol  .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3OC(=CC(=O)C3=C2)C4=CC=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3OC(=CC(=O)C3=C2)C4=CC=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Dicliripariside C. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\[C@@H](C)O)O</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\[C@@H](C)O)O</smiles> is A dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 21R-positions. It has the role of angiogenesis inhibitor . It has the role of apoptosis inhibitor . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoate . It is also related to or classified as dihydroxydocosahexaenoic acid .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC(O)=O</smiles> is an EET obtained by formal epoxidation of the 5,6-double bond of arachidonic acid. It has the role of mouse metabolite . It is a conjugate acid of 5,6-EET(1-) . It is also related to or classified as EET .


The molecule <smiles>NCCCC(=O)C([O-])=O</smiles> <smiles>NCCCC(=O)C([O-])=O</smiles> is 5-amino-2-oxopentanoate. Its functional parent is valerate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


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


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#16-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1=CC(=C(C(=C1C=O)O)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O</smiles> is an ilicicolin that is 2,4-dihydroxy-6-methyl-benzaldehyde which is substituted at position 3 by a (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl group. It is an ilicicolin, a member of benzaldehydes and a member of resorcinols.


The molecule <smiles>C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NN(C(=O)N3)P(=O)([O-])[O-])C4=CC=C(C=C4)F</smiles> is an organic phosphoramidate anion obtained by deprotonation of the two phosphoramide OH groups of fosaprepitant. It is a conjugate base of a fosaprepitant.


The molecule <smiles>C/C(=C\\C=C\\C(=C\\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)[O-])O)C)C)\\C)/C=C/C(C(C)(C)O)OC.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of globostellatic acid D. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It contains a globostellatate D(1-).


The molecule <smiles>CCCCCCCCCC[N+](C)(C)C</smiles> <smiles>CCCCCCCCCC[N+](C)(C)C</smiles> is A quarternary ammonium cation having one decyl and three methyl substituents around the central nitrogen. It is also related to or classified as quaternary ammonium ion  .


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)CCCCO</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)CCCCO</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 5-hydroxypentanoic acid. Its functional parent is pentanoyl-CoA . Its functional parent is 5-hydroxypentanoic acid . It is a conjugate acid of 5-hydroxypentanoyl-CoA(4-) . It is also related to or classified as hydroxyacyl-CoA .


The molecule <smiles>OC[C@@H](O)COP([O-])([O-])=O</smiles> <smiles>OC[C@@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the dianion of sn-glycerol 3-phosphate arising from deprotonation of both phosphate OH groups. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>Oc1cccc2C(=O)C=CC(=O)c12</smiles> <smiles>Oc1cccc2C(=O)C=CC(=O)c12</smiles> is A hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogen at position 5 has been replaced by a hydroxy group. A plant-derived 1,4-naphthoquinone with confirmed antibacterial and antitumor activities. It has the role of geroprotector . It has the role of herbicide . It has the role of reactive oxygen species generator . It is also related to or classified as hydroxy-1,4-naphthoquinone .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-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>O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(=O)[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(=O)[C@@H]1O</smiles> is dianion of 6-O-phosphono-D-glucono-1,5-lactone arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\[C@@H](C)O)O</smiles> <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\[C@@H](C)O)O</smiles> is A dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxydocosahexaenoate .


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C</smiles> is 1-(3-fluorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S([C@@]12N(O[C@@]3([C@@H]1O)C(=O)CCCC3)C(=O)[C@@]4(OC=5C=CC=CC5[C@@H]4SC)N(C2=O)C)C</smiles> <smiles>S([C@@]12N(O[C@@]3([C@@H]1O)C(=O)CCCC3)C(=O)[C@@]4(OC=5C=CC=CC5[C@@H]4SC)N(C2=O)C)C</smiles> is Botryosulfuranol B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#16. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)O</smiles> is a docosatetraenoic acid in which the four double bonds are located at positions 7, 10, 13 and 16 (geometry unspecified). It has a role as a mouse metabolite.


The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)[O-])(C)C(=O)[O-]</smiles> is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A53. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A53.


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


The molecule <smiles>CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1</smiles> <smiles>CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1</smiles> is A member of the class of benzamides that is benzamide substituted by a hydroxy group at position 2 and by a 1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl group at position 5. It is also related to or classified as primary carboxamide  .  It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as benzenes , secondary amino compound , salicylamides , benzamides .


The molecule <smiles>C=1NC(=C(CC(=O)O)N1)O</smiles> <smiles>C=1NC(=C(CC(=O)O)N1)O</smiles> is A hydroxyimidazole that is 5-hydroxyimidazole in which the hydrogen at position 4 is replaced by a carboxymethyl group. It is a conjugate acid of 5-hydroxyimidazole-4-acetate . It is also related to or classified as hydroxyimidazole .


The molecule <smiles>[H][C@]12[C@@H](CCN1C(=O)C1=COC(CC(=O)C[C@H](O)\C=C(/C)\C=C\CNC(=O)\C=C\[C@@H](C)[C@H](OC2=O)C(C)C)=N1)S(=O)(=O)CCN(CC)CC</smiles> <smiles>[H][C@]12[C@@H](CCN1C(=O)C1=COC(CC(=O)C[C@H](O)\C=C(/C)\C=C\CNC(=O)\C=C\[C@@H](C)[C@H](OC2=O)C(C)C)=N1)S(=O)(=O)CCN(CC)CC</smiles> is A macrolide that is pristinamycin IIA in which the double bond between positions 26 and 26a of the pyrroline ring has been reduced and position 26R carries a [2-(diethylamino)ethyl]sulfonyl group. It is a semi-synthetic streptogramin antibiotic and often used as a mixture with quinupristin for the treatment of vancomycin-resistant Enterococcus faecium. It has the role of antibacterial drug . It has the role of protein synthesis inhibitor . Its functional parent is pristinamycin IIA . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as sulfone  .    It is also related to or classified as enamide  . It is also related to or classified as macrolide  . It is also related to or classified as carboxylic ester  . It is also related to or classified as macrolide antibiotic , cyclic ketone , 1,3-oxazoles , tertiary amino compound .


The molecule <smiles>N1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H](C[C@H](O3)CO)O</smiles> <smiles>N1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H](C[C@H](O3)CO)O</smiles> is A purine 3'-deoxyribonucleoside that is inosine in which the hydroxy group at position 3' is replaced by a hydrogen. It is also related to or classified as purine nucleoside .


The molecule <smiles>C(=C/[C@H](C/C=C\CCCCC)O)\C=C/C=C/[C@H](CCCC(=O)[O-])OO</smiles> <smiles>C(=C/[C@H](C/C=C\CCCCC)O)\C=C/C=C/[C@H](CCCC(=O)[O-])OO</smiles> is (5S)-hydroperoxy-(12S)-hydroxy-(6E,8Z,10E,14Z)-icosatetraenoate(1-). Its functional parent is 12(S)-HETE(1-) . It is also related to or classified as HETE anion , HPETE anion .


The molecule <smiles>C=12C(NC=NC1NN=N2)=O</smiles> <smiles>C=12C(NC=NC1NN=N2)=O</smiles> is A triazolopyrimidine that consists of 1,4-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidine bearing an oxo substituent at position 7. It has the role of EC 2.4.2.8 (hypoxanthine phosphoribosyltransferase) inhibitor . It has the role of antimalarial . It is also related to or classified as triazolopyrimidines , nucleobase analogue .


The molecule <smiles>COC(=O)C(N)Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl</smiles> <smiles>COC(=O)C(N)Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl</smiles> is an alpha-amino acid ester that is methyl alaninate substituted by a 2-(2,6-dichlorophenyl)quinolin-6-yl group at position 3. It is also related to or classified as dichlorobenzene  . It is also related to or classified as methyl ester  .  It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as quinolines , primary amino compound , non-proteinogenic amino acid derivative .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#16. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1C[C@H](NC1)C(=O)N2CCC[C@H]2C(=O)O</smiles> is a dipeptide formed from two L-proline residues. It has a role as a Mycoplasma genitalium metabolite and a human urinary metabolite. It derives from a L-proline.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of (11Z,14Z)-icosadienoic acid with methanol. It has a role as an animal metabolite. It is a fatty acid methyl ester and a polyunsaturated fatty ester. It derives from an (11Z,14Z)-icosadienoic acid.


The molecule <smiles>C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)[O-])N=C1C(=O)[O-])C(=O)[O-]</smiles> is trianionic form of pyrroloquinoline quinone arising from deprotonation of the three carboxy groups. It has a role as a cofactor. It is a conjugate base of a pyrroloquinoline quinone.


The molecule <smiles>CC(C)(C)[C@H]1CC[C@]2(CC(C)(CCO)OO2)CC1</smiles> <smiles>CC(C)(C)[C@H]1CC[C@]2(CC(C)(CCO)OO2)CC1</smiles> is an oxaspiro compound that is 1,2-dioxaspiro[4.5]decane substituted by methyl, 2-hydroxyethyl and tert-butyl groups at positions 3, 3 and 8, respectivey (the 5s,8s-stereoisomer). It induces ferroptosis in cancer cells by indirectly inhibiting glutathione peroxidase 4 (GPX4) enzymatic function and directly oxidizes iron leading to widespread lipid peroxidation. It has the role of ferroptosis inducer . It has the role of antineoplastic agent . It is also related to or classified as primary alcohol  . It is also related to or classified as organic peroxide , organic heterobicyclic compound , oxaspiro compound .


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


The molecule <smiles>CC(C[C@@H](CC(=O)[O-])O)=O</smiles> <smiles>CC(C[C@@H](CC(=O)[O-])O)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as 3-hydroxy-5-oxohexanoate  .


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


The molecule <smiles>C(=CCCCCCCCC(O)=O)C=CC(CCCCC)=O</smiles> <smiles>C(=CCCCCCCCC(O)=O)C=CC(CCCCC)=O</smiles> is an oxooctadecadienoic acid that is 9,11-octadecadienoic acid in which the oxo group is located at position 13. It is also related to or classified as enone  . It is also related to or classified as oxooctadecadienoic acid .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#14-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=C(NC(=C1)O)C(=O)O</smiles> is a pyrrolecarboxylic acid having the carboxy group at the 2-position as well as a hydroxy group at the 5-position. It is a conjugate acid of a 5-hydroxypyrrole-2-carboxylate.


The molecule <smiles>C[C@@H](CO)NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N-(gamma-L-glutamyl)-L-alaninol; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a N-(gamma-L-glutamyl)-L-alaninol.


The molecule <smiles>CCC/C=C/C=C/C1C[C@H]([C@H](C(=O)[C@H]1C=O)O)O</smiles> is an antibiotic produced by Penicillium frequentans Westling. It has a role as a Penicillium metabolite. It is a carbocyclic antibiotic and a hydroxycyclohexanone.


The molecule <smiles>C[NH+]1CCc2ccccc2C1Cc1ccccc1</smiles> <smiles>C[NH+]1CCc2ccccc2C1Cc1ccccc1</smiles> is conjugate acid of 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline arising from protonation of the tertiary amino group. It is a conjugate acid of 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4-chloro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1</smiles> <smiles>CC(C)C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1</smiles> is A tetrapeptide compound with a succinyl group at the N-terminal and a 7-amino-4-methylcoumarin group at the C-terminal. It has the role of fluorochrome . It is also related to or classified as tetrapeptide  . It is also related to or classified as 7-aminocoumarins .


The molecule <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3OC)C4=CC=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)CO</smiles> <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3OC)C4=CC=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)CO</smiles> is Sexangularetin 3-sophoroside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\CCO)O</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\CCO)O</smiles> is A dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14R- and 22-positions. It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It is a conjugate acid of (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoate . It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as dihydroxydocosahexaenoic acid .


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


The molecule <smiles>C[C@@H](CCC1=CC=CC=C1)NC[C@@H](O)C1=CC(C(N)=O)=C(O)C=C1</smiles> <smiles>C[C@@H](CCC1=CC=CC=C1)NC[C@@H](O)C1=CC(C(N)=O)=C(O)C=C1</smiles> is A 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide that has 1S,2S-configuration. It is also related to or classified as 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide  .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#14. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C)O</smiles> is a 3beta-hydroxy steroid. It has a role as a mouse metabolite. It derives from a hydride of a stigmastane.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C</smiles> is a fatty acid ester formed between linoleic acid and all-trans-retinol. It derives from an all-trans-retinol and a linoleic acid.


The molecule <smiles>CC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CCC(=O)C(=O)[O-]</smiles> is a dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine. The major species at pH 7.3. It is a conjugate base of a N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine.


The molecule <smiles>CCC1=C(C)C(=O)NC1Cc1[nH]c(Cc2[nH]c(CC3NC(=O)C(CC)=C3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C</smiles> <smiles>CCC1=C(C)C(=O)NC1Cc1[nH]c(Cc2[nH]c(CC3NC(=O)C(CC)=C3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C</smiles> is A member of the class of bilanes that is a colourless product formed in the intestine by the reduction of bilirubin. It has the role of human metabolite . It is a conjugate acid of urobilinogen(2-) . It is also related to or classified as bilanes .


The molecule <smiles>S=c1[nH]cnc2nc[nH]c12</smiles> <smiles>S=c1[nH]cnc2nc[nH]c12</smiles> is A member of the class of purines that is 6,7-dihydro-1H-purine carrying a thione group at position 6. An adenine analogue, it is used in the treatment of acute lymphocytic leukemia (ALL), chronic myeloid leukemia (CML), Crohn's disease, and ulcerative colitis. It has the role of anticoronaviral agent . It has the role of antimetabolite . It has the role of antineoplastic agent . It is also related to or classified as purines .


The molecule <smiles>[H][C@]12CC=C(C)[C@@]([H])(CCC(C)=CCC\C(C)=C\C1)C2(C)C</smiles> <smiles>[H][C@]12CC=C(C)[C@@]([H])(CCC(C)=CCC\C(C)=C\C1)C2(C)C</smiles> is A diterpene that is produced by a diterpene synthase from Cephalotaxus sinensis. It has the role of plant metabolite . It is also related to or classified as diterpene  . It is also related to or classified as polycyclic olefin , carbobicyclic compound .


The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+]</smiles> <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+]</smiles> is conjugate base of dTDP-4-amino-4,6-dideoxy-D-galactose having both the OH groups of the diphosphate deprotonated and a cationic amino group on the sugar ring. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>[O-]C(CCC[C@@H](/C=C/C=C\CCCCCCCCCCC)OO)=O</smiles> <smiles>[O-]C(CCC[C@@H](/C=C/C=C\CCCCCCCCCCC)OO)=O</smiles> is (5S)-hydroperoxy-(6E,8Z)-icosadienoate(1-). Its functional parent is (5Z,8Z)-icosadienoate(1-) . It is also related to or classified as organic molecular entity .


The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCO)O</smiles> <smiles>C(C([O-])=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCO)O</smiles> is A dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  . It is also related to or classified as dihydroxydocosahexaenoate .


The molecule <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)n4c[n+](c5cc(O)ccc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)n4c[n+](c5cc(O)ccc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> is cobamide in which 5-hydroxy-1H-benzimidazole is attached by a glycosyl link from its N-1 to the C-1 of the ribose moiety. It has the role of cofactor . It is a conjugate acid of 5-hydroxybenzimidazolylcob(I)amide(1-) . It is also related to or classified as cobamides .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#14. It is also related to or classified as organic molecular entity .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O</smiles> is a D-glucopyranose 6-phosphate in which the anomeric centre has beta-configuration. It has a role as an epitope and a mouse metabolite. It derives from a beta-D-glucose. It is a conjugate acid of a beta-D-glucose 6-phosphate(2-).


The molecule <smiles>C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CC2=CNC3=CC=CC=C32)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C</smiles> is a microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl, L-tryptophanyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. It has a role as a bacterial metabolite, an environmental contaminant and a xenobiotic.


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


The molecule <smiles>O=C1O[C@@H](C(O)(C)C)CCC(=CCCC(C)=CCOC2=C(C=3CN([C@H]1CCC(=O)OC)C(=O)C3C=C2O)O)C</smiles> <smiles>O=C1O[C@@H](C(O)(C)C)CCC(=CCCC(C)=CCOC2=C(C=3CN([C@H]1CCC(=O)OC)C(=O)C3C=C2O)O)C</smiles> is Emericellolide C. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>Oc1c2ccoc2cc2oc(=O)ccc12</smiles> <smiles>Oc1c2ccoc2cc2oc(=O)ccc12</smiles> is bergaptol. It is a conjugate acid of bergaptol(1-) .  It is also related to or classified as 5-hydroxyfurocoumarin  . It is also related to or classified as psoralens .


The molecule <smiles>[NH3+][C@@H](CC#N)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CC#N)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-cyano-L-alanine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of 3-cyano-L-alaninate . It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CCO)O</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CCO)O</smiles> is A dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 22-positions. It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It is a conjugate acid of (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoate . It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as dihydroxydocosahexaenoic acid .


The molecule <smiles>C[C@@H]1O[C@@H](OCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#12-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O</smiles> is a linear amino pentasaccharide comprising D-glucose at the reducing end with a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 4-position. It has a role as an epitope. It is an amino pentasaccharide and a galactosamine oligosaccharide.


The molecule <smiles>C[C@H](C(=O)NCC(=O)NCC(=O)O)N</smiles> is a tripeptide composed of one D-alanine and two glycine residues joined in sequence. It has a role as a metabolite.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)O</smiles> is a single-strand DNA oligonucleotide comprised of four deoxyadenosine, eight deoxycytidine, four thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence C-C-G-T-C-C-A-T-A-A-T-C-A-C-T-C-G-C.


The molecule <smiles>[O-]C(=O)CCCCCCCC=C</smiles> <smiles>[O-]C(=O)CCCCCCCC=C</smiles> is A medium-chain, unsaturated, straight-chain fatty acid anion and the conjugate base of  dec-9-enoic acid (caproleic acid), arising from deprotonation of the carboxylic acid group.   It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as unsaturated fatty acid anion , straight-chain fatty acid anion .


The molecule <smiles>C[C@@H](CCC1=CC=CC=C1)NC[C@H](O)C1=CC(C(N)=O)=C(O)C=C1</smiles> <smiles>C[C@@H](CCC1=CC=CC=C1)NC[C@H](O)C1=CC(C(N)=O)=C(O)C=C1</smiles> is A 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide that has 1R,2S-configuration. It is also related to or classified as 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F</smiles> is 1-[[(3S,9S,10R)-16-(dimethylamino)-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-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CCO)O</smiles> <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CCO)O</smiles> is A dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  . It is also related to or classified as dihydroxydocosahexaenoate .


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](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)N</smiles> is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-His-Phe-Phe-Tyr-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 lysyl residue at position 91 replaced by tyrosyl [MBP83-99(Y(91))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.


The molecule <smiles>CCOC(N1CCN(CC1)\[N+](=N\OC=2C=CC(=CC2[N+]([O-])=O)[N+]([O-])=O)\[O-])=O</smiles> <smiles>CCOC(N1CCN(CC1)\[N+](=N\OC=2C=CC(=CC2[N+]([O-])=O)[N+]([O-])=O)\[O-])=O</smiles> is JS-K. It has the role of antineoplastic agent . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1O[C@@H](OCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#12. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)O)O)O)O)O</smiles> is a dTDP-sugar where the sugar component is D-galacturonic acid. It is a member of galacturonic acids and a dTDP-sugar. It derives from a D-galactopyranuronic acid. It is a conjugate acid of a dTDP-D-galacturonate(3-).


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O)N6C=NC7=C(N=CN=C76)N)N8C=NC9=C(N=CN=C98)N)O</smiles> is a polynucleotide comprised of 2'-deoxyadenosine units connected via 3'->5' phosphodiester linkages. It is sometimes attached to eukaryotic messenger RNA and stabilizes the molecule before transport from the nucleus into the cytoplasm. It contains a 2'-deoxyadenosine 5'-monophosphate residue, a dAMP 3'-end residue and a dAMP 5'-end residue.


The molecule <smiles>CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C(/C(F)(F)F)\\Cl)C</smiles> is a carboxylic ester obtained by formal condensation between 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It is an aromatic ether, a nitrile, an organochlorine compound, an organofluorine compound and a cyclopropanecarboxylate ester. It derives from a 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid.


The molecule <smiles>CCN(CCCOC1=CC2=C(C=C1)C(NC1=NNC(CC(=O)NC3=CC(F)=CC=C3)=C1)=NC=N2)CCOP(O)(O)=O</smiles> <smiles>CCN(CCCOC1=CC2=C(C=C1)C(NC1=NNC(CC(=O)NC3=CC(F)=CC=C3)=C1)=NC=N2)CCOP(O)(O)=O</smiles> is A dihydrogen phosphate prodrug of a pyrazoloquinazoline aurora kinase inhibitor AZD1152-hydroxyquinazoline pyrazol anilide(HQPA) and is converted rapidly to the active AZD1152-HQPA in plasma. It has the role of antineoplastic agent . It has the role of prodrug . It has the role of Aurora kinase inhibitor . Its functional parent is AZD-1152 . It is also related to or classified as anilide  . It is also related to or classified as secondary carboxamide  .      It is also related to or classified as monofluorobenzenes  . It is also related to or classified as monoalkyl phosphate , pyrazoles , quinazolines , secondary amino compound , tertiary amino compound .


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


The molecule <smiles>[C@H]1(SC(=NO)CC=2C3=CC=CC=C3NC2)[C@H](O)[C@H]([C@@H]([C@H](O1)CO)O)O</smiles> <smiles>[C@H]1(SC(=NO)CC=2C3=CC=CC=C3NC2)[C@H](O)[C@H]([C@@H]([C@H](O1)CO)O)O</smiles> is A desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy(indol-3-yl)ethanethioamide with beta-D-glucopyranose. It is also related to or classified as desulfoglucosinolic acid  .


The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])O)Br)CC(=O)O</smiles> is a member of the class of phenylacetic acids in which the phenyl group is substituted by bromo, hydroxy, and nitro groups at position 3, 4, and 5 respectively. It is a member of 2-nitrophenols, a member of bromobenzenes and a member of phenylacetic acids.


The molecule <smiles>C[C@@H]1O[C@@H](OCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#12. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O</smiles> is a macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It derives from a narbonolide. It is a conjugate base of a pikromycin(1+).


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)C</smiles> is the trianion resulting from the removal of the three protons from the diphosphate group of all-trans-hexaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-hexaprenyl diphosphate.


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)OO2)OO</smiles> is a member of the class of prostaglandins G that is 9,11-epidioxyprosta-5,13,17-trienoic acid carrying an additional hydroperoxy substituent at the 15S-position. It is a prostaglandins G, a peroxol and an olefinic compound. It is a conjugate acid of a prostaglandin G3(1-).


The molecule <smiles>CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=O</smiles> is an icosanoid anion that is the conjugate base of 8,9-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3.   It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as EET(1-) , polyunsaturated fatty acid anion , icosanoid anion .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C=C4)CO</smiles> is Tagetiin. 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)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> <smiles>[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is tetraanion of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>[C@H]1(S/C(=N\O)/CC=2C3=CC=CC=C3NC2)[C@H](O)[C@H]([C@@H]([C@H](O1)CO)O)O</smiles> <smiles>[C@H]1(S/C(=N\O)/CC=2C3=CC=CC=C3NC2)[C@H](O)[C@H]([C@@H]([C@H](O1)CO)O)O</smiles> is an indolylmethyl desulfoglucosinolate in which the C=N double bond has Z configuration. It is also related to or classified as indolylmethyl desulfoglucosinolate  .


The molecule <smiles>C[C@H](CCC1=CC=CC=C1)NC[C@@H](O)C1=CC(C(N)=O)=C(O)C=C1</smiles> <smiles>C[C@H](CCC1=CC=CC=C1)NC[C@@H](O)C1=CC(C(N)=O)=C(O)C=C1</smiles> is A 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide that has 1S,2R-configuration. It is also related to or classified as 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide  .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#10-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1=C[C@H]2[C@H](C[C@@H]3[C@H]1CC[C@]3(C)O)C(=C)C(=O)O2</smiles> is a sesquiterpene lactone that is 3a,4,4a,5,6,7,7a,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8 and a methylidene group at position 3 (the 3aR,4aR,5S,7aR,9aS stereoisomer). It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an organic heterotricyclic compound, a sesquiterpene lactone and a tertiary alcohol.


The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])Cl</smiles> is a chlorobenzoate that is the conjugate base of 4-chlorobenzoic acid. It has a role as a bacterial xenobiotic metabolite. It derives from a benzoate. It is a conjugate base of a 4-chlorobenzoic acid.


The molecule <smiles>CCCCCCCCCCCCO</smiles> is a fatty alcohol that is dodecane in which a hydrogen from one of the methyl groups is replaced by a hydroxy group. It is registered for use in apple and pear orchards as a Lepidopteran pheromone/sex attractant, used to disrupt the mating behaviour of certain moths whose larvae destroy crops. It has a role as a cosmetic, a pheromone, an insect attractant, a pesticide and a plant metabolite. It is a primary alcohol, a fatty alcohol and a member of dodecanols. It derives from a hydride of a dodecane.


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC2=CC=CC=C2)C[C@@]3(O)C4=C(C=CC=C4)N5[C@@H]3N6[C@@H](CCCC6)C5=O</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1CC2=CC=CC=C2)C[C@@]3(O)C4=C(C=CC=C4)N5[C@@H]3N6[C@@H](CCCC6)C5=O</smiles> is Lumpidin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C=1(C(=C2C(OC(C=3C=CC(O)=CC3)=CC2=O)=C(C1O)C4[C@@H]([C@H]([C@@H](C(O4)CO)O)O)O)O)C5OC[C@H]([C@@H]([C@H]5O)O)O</smiles> <smiles>C=1(C(=C2C(OC(C=3C=CC(O)=CC3)=CC2=O)=C(C1O)C4[C@@H]([C@H]([C@@H](C(O4)CO)O)O)O)O)C5OC[C@H]([C@@H]([C@H]5O)O)O</smiles> is 8-C-glucopyranosyl-6-C-xylopyranosylapigenin. Its functional parent is apigenin . It is also related to or classified as polyphenol , trihydroxyflavone , flavone C-glycoside .


The molecule <smiles>O=C1/C(/C(=CC([C@]1(O)C)=O)C)=C(\O)/C2=C(O)C=C(OC)C=C2</smiles> <smiles>O=C1/C(/C(=CC([C@]1(O)C)=O)C)=C(\O)/C2=C(O)C=C(OC)C=C2</smiles> is Penicillenone. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2C(=O)[C@]34[C@]1(O3)[C@H](O[C@@H](C4)CC(=O)N)CCC</smiles> <smiles>O=C1C2=C(O)C=C(OC)C=C2C(=O)[C@]34[C@]1(O3)[C@H](O[C@@H](C4)CC(=O)N)CCC</smiles> is Hypogeamicin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C=1(C(=C(C2=C(C1[C@H]3[C@@H]([C@@H]([C@H](CO3)O)O)O)OC(=CC2=O)C4=CC=C(C=C4)O)O)[C@H]5[C@@H]([C@@H]([C@H](CO5)O)O)O)O</smiles> <smiles>C=1(C(=C(C2=C(C1[C@H]3[C@@H]([C@@H]([C@H](CO3)O)O)O)OC(=CC2=O)C4=CC=C(C=C4)O)O)[C@H]5[C@@H]([C@@H]([C@H](CO5)O)O)O)O</smiles> is 6,8-di-C-alpha-L-arabinosylapigenin. Its functional parent is apigenin . It is also related to or classified as polyphenol , trihydroxyflavone , flavone C-glycoside .


The molecule <smiles>CO[C@@H]1[C@@H](O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O</smiles> <smiles>CO[C@@H]1[C@@H](O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O</smiles> is A glycosylrhamnose derivative consisting of alpha-L-rhamnopyranose having a 4-O-acetyl-2,3-di-O-methyl-alpha-L-galactopyranosyl residue attached at the 3-position. It is also related to or classified as glycosylrhamnose derivative .


The molecule <smiles>S1SS[C@]23N([C@@H]4C[C@]5(O[C@H](C)C(C5=O)(C)C)[C@H]([C@@]4(C2)O)OC(=O)C)C([C@@](S1)(N(C)C3=O)CO)=O</smiles> <smiles>S1SS[C@]23N([C@@H]4C[C@]5(O[C@H](C)C(C5=O)(C)C)[C@H]([C@@]4(C2)O)OC(=O)C)C([C@@](S1)(N(C)C3=O)CO)=O</smiles> is Sirodesmin K. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC</smiles> <smiles>CO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC</smiles> is A monosaccharide derivative  that is the 4-O-acetyl-2,3-di-O-methyl derivative of alpha-L-fucopyranose. It has the role of epitope . Its functional parent is alpha-L-fucose . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>[H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O</smiles> <smiles>[H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O</smiles> is A cephalosporin bearing chloro and (R)-2-amino-2-phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has the role of antibacterial drug . It has the role of drug allergen . It is also related to or classified as cephalosporin  .


The molecule <smiles>C1=CC=C2C(=C1)C3=CC=CC=C3S2=O</smiles> <smiles>C1=CC=C2C(=C1)C3=CC=CC=C3S2=O</smiles> is A member of the class of dibenzothiophenes that is the 5-oxo derivative of dibenzothiophene. It has the role of metabolite . Its functional parent is dibenzothiophene . It is also related to or classified as dibenzothiophenes .


The molecule <smiles>S([C@@]1(N(C(=O)C(=O)NC1=O)C)C)C</smiles> <smiles>S([C@@]1(N(C(=O)C(=O)NC1=O)C)C)C</smiles> is Lasiodipline C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=CC(=O)CC(C)(C)C1</smiles> <smiles>CC1=CC(=O)CC(C)(C)C1</smiles> is A cyclic ketone, the structure of which is that of cyclohex-2-en-1-one substituted by methyl groups at positions 3, 5 and 5. It has the role of solvent . It has the role of plant metabolite .  It is also related to or classified as enone  . It is also related to or classified as cyclic ketone .


The molecule <smiles>O=C1N[C@]2(C(=O)O[C@]2([C@H]1C(O)CCCCC)C)[C@@H](O)[C@@H]3C=CCCC3</smiles> <smiles>O=C1N[C@]2(C(=O)O[C@]2([C@H]1C(O)CCCCC)C)[C@@H](O)[C@@H]3C=CCCC3</smiles> is Cinnabaramide B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[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](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino pentasaccharide that is the core polysaccharide sequence for the O-antigen of the Gram-negative bacterium Shigella flexneri. It is also related to or classified as amino pentasaccharide .


The molecule <smiles>C(\C([C@H]1[C@H](C/C=C\CCCCC)O1)O)=C\C/C=C\CCCC(=O)O</smiles> <smiles>C(\C([C@H]1[C@H](C/C=C\CCCCC)O1)O)=C\C/C=C\CCCC(=O)O</smiles> is A hepoxilin having (5Z,9E,14Z) double bond stereochemistry, a 10-hydroxy substituent and an (11S,12S)-epoxy group. It has the role of human xenobiotic metabolite . It has the role of algal metabolite . Its functional parent is all-cis-icosa-5,8,14-trienoic acid . It is a conjugate acid of hepoxilin B3(1-) .    It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , hepoxilin , epoxy fatty acid , trienoic fatty acid .


The molecule <smiles>O=C1N(C[C@@H](O)N(C1=C)C(=O)/C=C/C=C\CC(C)C)C</smiles> <smiles>O=C1N(C[C@@H](O)N(C1=C)C(=O)/C=C/C=C\CC(C)C)C</smiles> is Corallorazine A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C1N[C@@H](C(=O)N[C@@H]1CC2=CC=CC=C2)CCC(=O)NCCC3=CC=CC=C3</smiles> <smiles>O=C1N[C@@H](C(=O)N[C@@H]1CC2=CC=CC=C2)CCC(=O)NCCC3=CC=CC=C3</smiles> is 3-[(2R,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]-N-(2-phenylethyl)propanamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>ClC1C=CC=CC1Cl</smiles> <smiles>ClC1C=CC=CC1Cl</smiles> is 5,6-Dichloro-1,3-cyclohexadiene. It is also related to or classified as organochlorine compound  . It is also related to or classified as cyclohexadiene  .


The molecule <smiles>NC(CCCC(N)C([O-])=O)C([O-])=O</smiles> <smiles>NC(CCCC(N)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion that is the conjugate base of 2,6-diaminopimelic acid. It has the role of Escherichia coli metabolite . Its functional parent is pimelate(2-) . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CCCCC\C=C/CCCC\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/CCCC\C=C/C\C=C/CCCC(O)=O</smiles> is an icosatrienoic acid with three cis-double bonds at positions 5, 8 and 14. It is also related to or classified as fatty acid 20:3  .


The molecule <smiles>C=1(C(=C(C2=C(C1[C@@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)OC(=CC2=O)C4=CC=C(C=C4)O)O)[C@@H]5[C@@H]([C@@H]([C@@H](CO5)O)O)O)O</smiles> <smiles>C=1(C(=C(C2=C(C1[C@@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)OC(=CC2=O)C4=CC=C(C=C4)O)O)[C@@H]5[C@@H]([C@@H]([C@@H](CO5)O)O)O)O</smiles> is 6-C-D-Xylopyranosyl-8-C-L-arabinopyranosylapigenin. Its functional parent is apigenin . It is also related to or classified as C-glycosyl compound , trihydroxyflavone .


The molecule <smiles>S(OC)C(=O)C1=NC(C(SOC)=O)=CC=C1</smiles> <smiles>S(OC)C(=O)C1=NC(C(SOC)=O)=CC=C1</smiles> is 2,6-di[(methoxythio)carbonyl]pyridine. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>C=1(C(=C2C(OC(C=3C=CC(O)=CC3)=CC2=O)=C(C1O)[C@@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)[C@H]5OC[C@@H]([C@@H]([C@H]5O)O)O</smiles> <smiles>C=1(C(=C2C(OC(C=3C=CC(O)=CC3)=CC2=O)=C(C1O)[C@@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)[C@H]5OC[C@@H]([C@@H]([C@H]5O)O)O</smiles> is 6-C-L-arabinopyranosyl-8-C-D-xylopyranosylapigenin. Its functional parent is apigenin . It is also related to or classified as C-glycosyl compound , trihydroxyflavone .


The molecule <smiles>O=C1N[C@H](C(=O)N[C@@H]1CC2=CC=CC=C2)CCC(=O)NCCC3=CC=CC=C3</smiles> <smiles>O=C1N[C@H](C(=O)N[C@@H]1CC2=CC=CC=C2)CCC(=O)NCCC3=CC=CC=C3</smiles> is 3-[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]-N-(2-phenylethyl)propanamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Cl.COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O</smiles> <smiles>Cl.COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O</smiles> is A hydrochloride salt resulting from the reaction of equimolar amounts of diltiazem and hydrogen chloride. A calcium-channel blocker and vasodilator, it is used in the management of angina pectoris and hypertension. It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of calcium channel blocker . It is also related to or classified as hydrochloride .


The molecule <smiles>O=C1C=2C(OC(=C1)C)=C(C3=C(O)C=C(OC)C=4C3=CC=5OC(C)=CC(C5C4O)=O)C6=CC(OC)=CC(=C6C2O)OC</smiles> <smiles>O=C1C=2C(OC(=C1)C)=C(C3=C(O)C=C(OC)C=4C3=CC=5OC(C)=CC(C5C4O)=O)C6=CC(OC)=CC(=C6C2O)OC</smiles> is Rubasperone A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C=1([C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2OC3O[C@H]([C@@H]([C@H]([C@H]3O)O)O)C)O)CO)C(=C4C(OC(C=5C=CC(O)=CC5)=CC4=O)=CC1O)O</smiles> <smiles>C=1([C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2OC3O[C@H]([C@@H]([C@H]([C@H]3O)O)O)C)O)CO)C(=C4C(OC(C=5C=CC(O)=CC5)=CC4=O)=CC1O)O</smiles> is isovitexin 2''-O-rhamnoside. Its functional parent is isovitexin . It is also related to or classified as trihydroxyflavone , flavone C-glycoside .


The molecule <smiles>CC(C)=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> <smiles>CC(C)=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> is A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7 and 4' and prenyl groups at positions 3' and 5' respectively. It has the role of metabolite . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as phenols  . It is also related to or classified as trihydroxyflavanone .


The molecule <smiles>[H][C@@]1(O[C@](O)(C[C@@H](O[C@]2(O[C@]([H])([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]2O)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@](O)(C[C@@H](O[C@]2(O[C@]([H])([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]2O)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO</smiles> is A disaccharide comprising a D-glycero-alpha-D-talo-oct-2-ulosonyl unit in (2->4) linkage with 3-deoxy-alpha-D-manno-oct-2-ulopyranonosonic acid; it forms part of the core structure of bacterial lipopolysaccharides. It is also related to or classified as disaccharide  .


The molecule <smiles>O1[C@H](C(O)(C)C)[C@H](O)[C@@H](O)[C@@]2([C@@H]1CC[C@]3([C@H]2CC[C@@H]4[C@@]3(C=5NC=6C=CC=CC6C5C4)C)C)O</smiles> <smiles>O1[C@H](C(O)(C)C)[C@H](O)[C@@H](O)[C@@]2([C@@H]1CC[C@]3([C@H]2CC[C@@H]4[C@@]3(C=5NC=6C=CC=CC6C5C4)C)C)O</smiles> is (2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCOP(=S)(OCC)Oc1cc(on1)-c1ccccc1</smiles> <smiles>CCOP(=S)(OCC)Oc1cc(on1)-c1ccccc1</smiles> is an organic thiophosphate  that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group is replaced by a 5-phenyl-1,2-oxazol-3-yl group. It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 5-phenylisoxazol-3-ol . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate .


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C2=C(O)C([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)=C4OC(=CC(=O)C4=C2O)C5=CC=C(O)C=C5</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C2=C(O)C([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)=C4OC(=CC(=O)C4=C2O)C5=CC=C(O)C=C5</smiles> is A C-glycosyl compound that is apigenin substituted by a beta-D-glucosyl group and a beta-D-xylosyl group at positions 6 and 8 respectively. It has the role of plant metabolite . Its functional parent is isovitexin . It is also related to or classified as C-glycosyl compound , trihydroxyflavone .


The molecule <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@H](OC)[C@@H]3[C@H]1CO[C@](C3)(O)C)O</smiles> <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@H](OC)[C@@H]3[C@H]1CO[C@](C3)(O)C)O</smiles> is 5-methoxydihydrofusarubin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC1(C)Oc2ccc(cc2C=C1)[C@@H]1CC(=O)c2ccc(O)cc2O1</smiles> <smiles>CC1(C)Oc2ccc(cc2C=C1)[C@@H]1CC(=O)c2ccc(O)cc2O1</smiles> is A monohydroxyflavanone that is (2S)-2',2'-dimethyl-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one carrying a hydroxy substituent at position 7. It has the role of apoptosis inhibitor . It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as monohydroxyflavanone .


The molecule <smiles>C=12C(=C(C=C(C1C(C=C(O2)C3=CC=C(C(=C3)O)O)=O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC5O[C@H]([C@@H]([C@H]([C@H]5O)O)O)C</smiles> <smiles>C=12C(=C(C=C(C1C(C=C(O2)C3=CC=C(C(=C3)O)O)=O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC5O[C@H]([C@@H]([C@H]([C@H]5O)O)O)C</smiles> is orientin 2''-O-rhamnoside. Its functional parent is orientin . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as flavone C-glycoside .


The molecule <smiles>O=C1OC[C@@H]2C=C[C@@H]3[C@@]([C@H]2C1)(CCC[C@@]3(C(=O)O)C)C</smiles> <smiles>O=C1OC[C@@H]2C=C[C@@H]3[C@@]([C@H]2C1)(CCC[C@@]3(C(=O)O)C)C</smiles> is Acrostalidic acid. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)C(N=C)=C(C)C)C(N=C)=C(C)C</smiles> <smiles>O=C(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)C(N=C)=C(C)C)C(N=C)=C(C)C</smiles> is A32390A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)C[C@@H](COC(=O)C)C[C@H]2C</smiles> <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)C[C@@H](COC(=O)C)C[C@H]2C</smiles> is Tanzawaic acid N. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>[Cl-].C[NH3+]</smiles> <smiles>[Cl-].C[NH3+]</smiles> is the hydrochloride formed from methylamine. It is also related to or classified as hydrochloride , organoammonium salt , one-carbon compound .


The molecule <smiles>[H][C@]1(CC=C(C)C(=O)O1)[C@@H](C)[C@@]1([H])CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@@](C)([C@H](CC[C@@]44C[C@@]34CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>[H][C@]1(CC=C(C)C(=O)O1)[C@@H](C)[C@@]1([H])CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@@](C)([C@H](CC[C@@]44C[C@@]34CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A triterpenoid saponin that is (22S,24Z)-3beta-hydroxy-26-oxo-22,26-epoxy-9beta,19-cyclolanost-24-en-28-oic acid having a beta-D-glucosyl residue attached at position 3 via a glycosidic bond. It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , steroid lactone , triterpenoid saponin .


The molecule <smiles>ClC1=C(O)C2=C(O)C=3C(=O)C=C(C)OC3C=C2C(C1=O)=O</smiles> <smiles>ClC1=C(O)C2=C(O)C=3C(=O)C=C(C)OC3C=C2C(C1=O)=O</smiles> is 7-Chlororubrocashmeriquinone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=CCCCCCC</smiles> <smiles>O=CCCCCCC</smiles> is an n-alkanal resulting from the oxidation of the alcoholic hydroxy group of heptan-1-ol to the corresponding aldehyde. An endogenous aldehyde coming from membrane lipid oxidation, it is found in the blood of lung cancer patients and has been regarded as a potential biomarker of lung cancer. It has the role of biomarker . It is also related to or classified as n-alkanal  . It is also related to or classified as saturated fatty aldehyde  . It is also related to or classified as medium-chain fatty aldehyde  .


The molecule <smiles>O=C1C(C2=C(O)C=C(O)C=3C2=CC=4O[C@H](C)[C@H](C(C4C3O)=O)C)=C5C(=C(O)C6=C(O)C=C(OC6=C5)C)C(=C1)O</smiles> <smiles>O=C1C(C2=C(O)C=C(O)C=3C2=CC=4O[C@H](C)[C@H](C(C4C3O)=O)C)=C5C(=C(O)C6=C(O)C=C(OC6=C5)C)C(=C1)O</smiles> is Ustilaginoidin N. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>S1C=2C(=O)NCC=CC=C[C@@H](O)C[C@@H](CC3=NC(C(N[C@H](C1)C(=O)O[C@@H](CC2)C)=O)=CO3)O</smiles> <smiles>S1C=2C(=O)NCC=CC=C[C@@H](O)C[C@@H](CC3=NC(C(N[C@H](C1)C(=O)O[C@@H](CC2)C)=O)=CO3)O</smiles> is Griseoviridin. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>CNC(C)C(=O)c1ccc(C)cc1</smiles> <smiles>CNC(C)C(=O)c1ccc(C)cc1</smiles> is an aromatic ketone that is propiophenone substituted at C-4 and at C-beta with methyl and methylamino groups respectively. It is a synthetic stimulant and entactogen drug of the amphetamine and cathinone classes. It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is propiophenone . It is also related to or classified as amphetamines , secondary amino compound , aromatic ketone .


The molecule <smiles>ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl</smiles> <smiles>ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl</smiles> is A cyclodiene organochlorine insecticide that is 3a,4,7,7a-tetrahydro-1H-4,7-methanoindene substituted by chlorine atoms at positions 1, 4, 5, 6, 7, 8 and 8. Formerly used to kill termites, ants and other insects in agricultural and domestic situations. It has the role of antibacterial agent . It has the role of agrochemical . It has the role of antifungal agent . It has the role of GABA-gated chloride channel antagonist . It has the role of persistent organic pollutant . It is also related to or classified as cyclodiene organochlorine insecticide .


The molecule <smiles>[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1</smiles> <smiles>[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1</smiles> is the L-glutamide of 5,6,7,8-tetrahydromethanopterin. It is a conjugate acid of 5,6,7,8-tetrahydrosarcinapterin(4-) . It is also related to or classified as tetrahydromethanopterin .


The molecule <smiles>O=C1OC(O)[C@@]23O[C@@H]2[C@H]4OC([C@@]5([C@H]4[C@@](C3=C1)(CCC5)C)C)=O</smiles> <smiles>O=C1OC(O)[C@@]23O[C@@H]2[C@H]4OC([C@@]5([C@H]4[C@@](C3=C1)(CCC5)C)C)=O</smiles> is CJ-14515. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C(O)=O</smiles> <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C(O)=O</smiles> is A cephalosporin compound having (R)-mandelamido and N-methylthiotetrazole side-groups. It has the role of antibacterial drug . It is a conjugate acid of cefamandole(1-) . It is also related to or classified as cephalosporin  . It is also related to or classified as semisynthetic derivative .


The molecule <smiles>O=C1OC2=C(C=CC(=C2)C3=C(OC(=O)C)C(OC(=O)C)=C(C4=CC=C(OC(=O)C)C=C4)C(=C3O)O)OC1(N(O)C(=O)/C(=N/O)/[C@H](CC)C)[C@H](CC)C</smiles> <smiles>O=C1OC2=C(C=CC(=C2)C3=C(OC(=O)C)C(OC(=O)C)=C(C4=CC=C(OC(=O)C)C=C4)C(=C3O)O)OC1(N(O)C(=O)/C(=N/O)/[C@H](CC)C)[C@H](CC)C</smiles> is Sarcodonin. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C(=CC=C3)CC4OC4(CO)C)NC2C(C=C)(C)C)C</smiles> <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C(=CC=C3)CC4OC4(CO)C)NC2C(C=C)(C)C)C</smiles> is Variecolorin N. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@@]12CC[C@](C)(O)[C@@]3([H])C(=C(C)[C@@]4([H])[C@]3([H])[C@H]3C=C(C)[C@@]44[C@@]5([H])OC(=O)[C@@H](C)[C@]5([H])CC[C@](C)(O)[C@]34[H])[C@@]1([H])OC(=O)[C@H]2C</smiles> <smiles>[H][C@@]12CC[C@](C)(O)[C@@]3([H])C(=C(C)[C@@]4([H])[C@]3([H])[C@H]3C=C(C)[C@@]44[C@@]5([H])OC(=O)[C@@H](C)[C@]5([H])CC[C@](C)(O)[C@]34[H])[C@@]1([H])OC(=O)[C@H]2C</smiles> is A dimeric sesquiterpene lactone that is produced by the plant Artemisia absinthium (Wormwood). The bitter tasting constituent of Absinthe. It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as triterpenoid  . It is also related to or classified as sesquiterpene lactone , organic heteroheptacyclic compound .


The molecule <smiles>O=C1OC(NC(=O)CC(C)C)=C(C)C([C@H]2N1CCC2)=O</smiles> <smiles>O=C1OC(NC(=O)CC(C)C)=C(C)C([C@H]2N1CCC2)=O</smiles> is Cyclocarbamide A. It is also related to or classified as organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>Oc1cc(on1)-c1ccccc1</smiles> <smiles>Oc1cc(on1)-c1ccccc1</smiles> is 5-phenylisoxazol-3-ol. It is also related to or classified as isoxazoles  . It is also related to or classified as heteroaryl hydroxy compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](OC)[C@H]2O)C(O)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](OC)[C@H]2O)C(O)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> is A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has the role of antigen . It is also related to or classified as glycopeptidolipid .


The molecule <smiles>O=C1[C@@]2([C@@H](C=C[C@H]3[C@H]2CC[C@H](C3)C)[C@H](O)O[C@@H]1CO)C</smiles> <smiles>O=C1[C@@]2([C@@H](C=C[C@H]3[C@H]2CC[C@H](C3)C)[C@H](O)O[C@@H]1CO)C</smiles> is 2-deoxy-4alpha-hydroxyoblongolide X. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC1CCC2[C@](C)(CCC3[C@@]4(C)CCCC(C)(C)C4CC[C@@]23C)C1C</smiles> <smiles>CC1CCC2[C@](C)(CCC3[C@@]4(C)CCCC(C)(C)C4CC[C@@]23C)C1C</smiles> is A hypothetical sesterterpene skeleton with a structure based on that of a pentamethyl-D-homoandrostane and the basis for the family of scalarane sesterterpenoids. It is also related to or classified as sesterterpene  .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC([O-])=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC([O-])=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is deoxycholate. It has the role of human metabolite . It is also related to or classified as cholanic acid anion , bile acid anion .


The molecule <smiles>O=C1OC=2C(=O)C3=C(O)C=CC=C3C(C2C4=C1C=C(C)C=C4OC)=O</smiles> <smiles>O=C1OC=2C(=O)C3=C(O)C=CC=C3C(C2C4=C1C=C(C)C=C4OC)=O</smiles> is WS-5995 A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C4C(=O)C[C@@](CC4=C3O)(O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H](C(=O)CC6)C)CC5)C)C)[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@H]([C@@H](O[C@@H]9O[C@H](C(=O)CC9)C)CC8)C)[C@@H](C7)O)C</smiles> <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C4C(=O)C[C@@](CC4=C3O)(O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H](C(=O)CC6)C)CC5)C)C)[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@H]([C@@H](O[C@@H]9O[C@H](C(=O)CC9)C)CC8)C)[C@@H](C7)O)C</smiles> is Grincamycin E. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCCC(C[C@H]1CC(=O)C)=O)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCCC(C[C@H]1CC(=O)C)=O)C)C)CC(C)C</smiles> is Aspochalasin N. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>O=C(/C=C/C1=CC2=C(NC=C2CCO)C=C1)C</smiles> <smiles>O=C(/C=C/C1=CC2=C(NC=C2CCO)C=C1)C</smiles> is (3E)-4-[3-(2-hydroxyethyl)-1H-indol-5-yl]but-3-en-2-one. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=CC(OC([C@H]8[C@@H](C7=CC6C5C[C@@H]4CC3)O)(C)C)(C)C)C)(CC[C@@]29O[C@@H]1C(O9)(C)C)C</smiles> <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=CC(OC([C@H]8[C@@H](C7=CC6C5C[C@@H]4CC3)O)(C)C)(C)C)C)(CC[C@@]29O[C@@H]1C(O9)(C)C)C</smiles> is Shearinine D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCC(=O)c1ccc(C)cc1</smiles> <smiles>CCC(=O)c1ccc(C)cc1</smiles> is an aromatic ketone that is propiophenone bearing a methyl group at C-4. Its functional parent is propiophenone . It is also related to or classified as aromatic ketone .


The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(O)C=C2C(=O)C=4C1=C(O)C(=CC4)C5OC(C(OC6OC(C(O)C(C6)OC)C)C(C5)(N(C)C)C)C)=O)C7(OC7C)C</smiles> <smiles>O=C1C2=C3OC(=CC(C3=C(O)C=C2C(=O)C=4C1=C(O)C(=CC4)C5OC(C(OC6OC(C(O)C(C6)OC)C)C(C5)(N(C)C)C)C)=O)C7(OC7C)C</smiles> is Altromycin I. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>O=C(O)CCCCCCCCCCC[C@@H]1O[C@H]1C(=O)C</smiles> <smiles>O=C(O)CCCCCCCCCCC[C@@H]1O[C@H]1C(=O)C</smiles> is YM-47515 degradation product. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>[Na+].[H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C([O-])=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1</smiles> <smiles>[Na+].[H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C([O-])=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1</smiles> is A cephalosporin prodrug having (R)-O-formylmandelamido and N-methylthiotetrazole side-groups. It has the role of antibacterial drug . It has the role of prodrug . It is also related to or classified as organic sodium salt .


The molecule <smiles>O=C1N2[C@@H]([C@@H](O)C[C@H]2C/C=C/C=C/CCC)[C@H]3[C@@H]1C=CC=C([C@H]4[C@H](O)[C@H](O)C=C[C@@H]4C=C3C)C</smiles> <smiles>O=C1N2[C@@H]([C@@H](O)C[C@H]2C/C=C/C=C/CCC)[C@H]3[C@@H]1C=CC=C([C@H]4[C@H](O)[C@H](O)C=C[C@@H]4C=C3C)C</smiles> is Heronamide A. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , cyclic ketone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> is A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has the role of antigen . It is also related to or classified as glycopeptidolipid .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C=4C=CC(=C(C4)OC)O)=O)=O)O)(C)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@H](C(NCCC(NCCSC(=O)C=4C=CC(=C(C4)OC)O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A member of the class of benzoyl-CoAs having 4-hydroxy-3-methoxybenzoyl (also known as vanilloyl) as the aroyl group. A potential intermediate of vanillate biosynthesis. It is also related to or classified as benzoyl-CoAs .


The molecule <smiles>COc1cc(cc(O)c1O)C([O-])=O</smiles> <smiles>COc1cc(cc(O)c1O)C([O-])=O</smiles> is A member of the class of benzoates that results from the removal of a proton from the carboxylic acid group of 3-O-methylgallic acid. Its functional parent is gallate . It is also related to or classified as benzoates .


The molecule <smiles>O=C1OC(CC=2C1=C(O)C3=C(O)C=C(OC)C(=C3C2)C4=C(OC)C=C(O)C=5C4=CC=6CC(C)OC(C6C5O)=O)C</smiles> <smiles>O=C1OC(CC=2C1=C(O)C3=C(O)C=C(OC)C(=C3C2)C4=C(OC)C=C(O)C=5C4=CC=6CC(C)OC(C6C5O)=O)C</smiles> is Pigmentosin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CC(C=4C=CC(=C(C4)OC)O)=O)=O)=O)=O)O)(C)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@H](C(NCCC(NCCSC(CC(C=4C=CC(=C(C4)OC)O)=O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoic acid (vanilloylacetic acid). It is a potential intermediate in vanillate synthesis. Its functional parent is vanilloylacetic acid . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CC(=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)C(C)(C)C=CC(O)=O</smiles> <smiles>CC(=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)C(C)(C)C=CC(O)=O</smiles> is A multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,4,4-trimethylhepta-2,5-dienoic acid. Its functional parent is coenzyme A . It is also related to or classified as multi-methyl-branched fatty acyl-CoA , unsaturated fatty acyl-CoA .


The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>CO[C@H]1[C@H](C)O[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A monosaccharide derivative that is the 4-O-methyl derivative of alpha-L-rhamnopyranose. Its functional parent is alpha-L-rhamnopyranose . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@@H](O)[C@@H](O[C@@H](C)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@@H](O)[C@@H](O[C@@H](C)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is the branched decasaccharide formed when two molecules of the Shigella flexneri O-antigen core pentasaccharide alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc are joined end to end via beta-(1->2) linkages. It is also related to or classified as amino oligosaccharide .


The molecule <smiles>[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O</smiles> <smiles>[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O</smiles> is A cephalosporin carboxylic acid anion having a 7beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino side-chain, formed by proton loss from the carboxy group of the cephalosporin cefadroxil. It is also related to or classified as cephalosporin carboxylic acid anion .


The molecule <smiles>O=C(O)/C=C/C=C/[C@H]1[C@](O)(C=C[C@@H]2[C@@H]1[C@@H](C[C@@H](C2)C)C)C</smiles> <smiles>O=C(O)/C=C/C=C/[C@H]1[C@](O)(C=C[C@@H]2[C@@H]1[C@@H](C[C@@H](C2)C)C)C</smiles> is Tanzawaic acid K. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>OCc1cc(=O)c(O)co1</smiles> <smiles>OCc1cc(=O)c(O)co1</smiles> is A pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of NF-kappaB inhibitor . It has the role of Aspergillus metabolite . It has the role of skin lightening agent . It has the role of EC 1.10.3.1 (catechol oxidase) inhibitor . It has the role of EC 1.10.3.2 (laccase) inhibitor . It has the role of EC 1.13.11.24 (quercetin 2,3-dioxygenase) inhibitor . It has the role of EC 1.4.3.3 (D-amino-acid oxidase) inhibitor .  It is also related to or classified as primary alcohol  . It is also related to or classified as enol  . It is also related to or classified as 4-pyranones .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](OC)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](OC)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> is A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has the role of antigen . It is also related to or classified as glycopeptidolipid .


The molecule <smiles>O=C1N(C(=O)C(CC2=CC=CC=C2)C(N(C1C(C)C)C)=O)C</smiles> <smiles>O=C1N(C(=O)C(CC2=CC=CC=C2)C(N(C1C(C)C)C)=O)C</smiles> is Terretrione B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OS(O)(=O)=O.Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1</smiles> <smiles>OS(O)(=O)=O.Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1</smiles> is an azaheterocycle sulfate salt that is the sulfate salt of the HIV-1 reverse transcriptase inhibitor abacavir. Its functional parent is abacavir . It is also related to or classified as azaheterocycle sulfate salt .


The molecule <smiles>O=C1C(OC)=CC(=O)C(=C1CCCCCCC/C=C\CCCCCCCC(=O)O)O</smiles> <smiles>O=C1C(OC)=CC(=O)C(=C1CCCCCCC/C=C\CCCCCCCC(=O)O)O</smiles> is Phlebiachrysoic acid D. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>[H][C@@]12\C=C\C[C@H](C)CCC[C@@H](O)\C=C\C(=O)O[C@]11C(=O)N[C@@H](Cc3ccccc3)[C@]1([H])[C@H](C)C(=C)[C@H]2O</smiles> <smiles>[H][C@@]12\C=C\C[C@H](C)CCC[C@@H](O)\C=C\C(=O)O[C@]11C(=O)N[C@@H](Cc3ccccc3)[C@]1([H])[C@H](C)C(=C)[C@H]2O</smiles> is an organic heterotricyclic compound, that is a mycotoxin which is cell permeable an an inhibitor of cytoplasmic division by blocking the formation of contractile microfilaments. It has the role of metabolite . It has the role of mycotoxin . It has the role of platelet aggregation inhibitor . It has the role of actin polymerisation inhibitor .  It is also related to or classified as lactam  . It is also related to or classified as lactone  . It is also related to or classified as cytochalasin , organic heterotricyclic compound .


The molecule <smiles>CO[C@@H]1[C@H](C)O[C@@H](O)[C@@H](OC)[C@@H]1O</smiles> <smiles>CO[C@@H]1[C@H](C)O[C@@H](O)[C@@H](OC)[C@@H]1O</smiles> is A monosaccharide derivative that is the 2,4-di-O-methyl derivative of alpha-L-fucopyranose. Its functional parent is alpha-L-fucose . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>O=C(OCCC1=CC=C(OCC=C(C)C)C=C1)C</smiles> <smiles>O=C(OCCC1=CC=C(OCC=C(C)C)C=C1)C</smiles> is Etrogol acetate. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3[C@H](O)[C@@H](O)[C@H](O)CC3)C)CC[C@@H](C=CCCC=CC([C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)C)=O)C)CCCC2</smiles> <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3[C@H](O)[C@@H](O)[C@H](O)CC3)C)CC[C@@H](C=CCCC=CC([C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)C)=O)C)CCCC2</smiles> is Antascomicin B. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>C(CCNC(CCC=1C=CC(=C(C1)O)O)=O)CNCCCNC(CCC=2C=CC(=C(C2)O)O)=O</smiles> <smiles>C(CCNC(CCC=1C=CC(=C(C1)O)O)=O)CNCCCNC(CCC=2C=CC(=C(C2)O)O)=O</smiles> is A secondary carboxamide resulting from the formal condensation of a molecule of dihydrocaffeic acid with each of the primary amino groups of spermidine. Found in potato tubers. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of plant metabolite . Its functional parent is spermidine . Its functional parent is 3-(3,4-dihydroxyphenyl)propanoic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as catechols  . It is also related to or classified as secondary amino compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> is A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has the role of antigen . It is also related to or classified as glycopeptidolipid .


The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3C[C@@H](O)[C@H](O)CC3)C)CC[C@@H](C=CCCC=CC([C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)C)=O)C)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3C[C@@H](O)[C@H](O)CC3)C)CC[C@@H](C=CCCC=CC([C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)C)=O)C)CCC2</smiles> is Antascomicin D. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>COC1=CC=C(C2COC3=CC(O)=CC=C3C2O)C(O)=C1</smiles> <smiles>COC1=CC=C(C2COC3=CC(O)=CC=C3C2O)C(O)=C1</smiles> is A member of the class of isoflavans that is isoflavan-4-ol substituted at positions 7 and 2' by hydroxy groups and at position 4' by a methoxy group. 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 aromatic ether , hydroxyisoflavans , methoxyisoflavan .


The molecule <smiles>[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O</smiles> <smiles>[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O</smiles> is A cephalosporin bearing methyl and  (2R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has the role of antibacterial drug . It is a conjugate acid of cefadroxil(1-) . It is also related to or classified as cephalosporin  .


The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H](/C(=C/[C@H]3C[C@@H](OC)[C@H](O)CC3)/C)[C@@H]([C@@H](O)CC(=O)[C@H](CC)C=C(C[C@@H](C[C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](C[C@@H]4C)C)OC)C)C)C)CCCC2</smiles> <smiles>O=C1N2[C@H](C(=O)O[C@H](/C(=C/[C@H]3C[C@@H](OC)[C@H](O)CC3)/C)[C@@H]([C@@H](O)CC(=O)[C@H](CC)C=C(C[C@@H](C[C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](C[C@@H]4C)C)OC)C)C)C)CCCC2</smiles> is 13-Demethoxy-13-methylascomycin. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>OC(NC(NC(O)=O)=O)=O</smiles> <smiles>OC(NC(NC(O)=O)=O)=O</smiles> is A member of the class of condensed ureas that is urea in which each of the amino groups has had one of the attached hydrogens replace by  a carboxy group. Its functional parent is carbamic acid . Its functional parent is urea-1-carboxylic acid . It is a conjugate acid of 1,3-dicarboxyurea(2-) . It is also related to or classified as condensed ureas .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@@H](O)[C@@H](O[C@@H](C)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@H]4[C@@H](O)[C@@H](O[C@@H](C)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4NC(C)=O)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@@H](O)[C@@H](O[C@@H](C)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@H]4[C@@H](O)[C@@H](O[C@@H](C)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4NC(C)=O)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is the pentadecasaccharide formed when three molecules of the Shigella flexneri O-antigen core pentasaccharide alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc are joined end to end via beta-(1->2) linkages. It is also related to or classified as amino oligosaccharide .


The molecule <smiles>O=C1OC(=CC2=C1C[C@H]3[C@]4([C@@H]([C@@]5([C@H](C([C@@H](O)CC5)(C)C)CC4)C)CC[C@@]3(O2)C)C)C</smiles> <smiles>O=C1OC(=CC2=C1C[C@H]3[C@]4([C@@H]([C@@]5([C@H](C([C@@H](O)CC5)(C)C)CC4)C)CC[C@@]3(O2)C)C)C</smiles> is Chevalone A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O(P(=O)([O-])OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)[C@@H]([C@@H]1O)O)P(=O)([O-])C[C@H](C)O</smiles> <smiles>O(P(=O)([O-])OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)[C@@H]([C@@H]1O)O)P(=O)([O-])C[C@H](C)O</smiles> is major species at pH 7.3. Its functional parent is cytidine 5'-monophosphate(2-) . It is also related to or classified as organic molecular entity .


The molecule <smiles>S1C(=N[C@@H](C1)/C=C\CC/C=C/C=C(\CC[C@@H](OC)CC=C)/C)[C@H]2[C@@H](C)C2</smiles> <smiles>S1C(=N[C@@H](C1)/C=C\CC/C=C/C=C(\CC[C@@H](OC)CC=C)/C)[C@H]2[C@@H](C)C2</smiles> is Curacin C. It is also related to or classified as organosulfur compound , organonitrogen compound , heterocyclic compound .


The molecule <smiles>CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(O)=O</smiles> <smiles>CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(O)=O</smiles> is an 11,12-methyleneoctadecanoic acid having (11R,12S)-configuration. It is also related to or classified as 11,12-methyleneoctadecanoic acid  .


The molecule <smiles>O=C1OC(C)C=C1NC=2C(=O)OC(C2)C</smiles> <smiles>O=C1OC(C)C=C1NC=2C(=O)OC(C2)C</smiles> is Penidilamine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O(P(=O)([O-])OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)[C@@H]([C@@H]1O)O)P(=O)([O-])CCO</smiles> <smiles>O(P(=O)([O-])OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)[C@@H]([C@@H]1O)O)P(=O)([O-])CCO</smiles> is cytidine 5'-{[hydroxy(2-hydroxyethyl)phosphonoyl]phosphate}(2-). Its functional parent is cytidine 5'-monophosphate(2-) . Its functional parent is 2-hydroxyethylphosphonic acid(1-) . It is also related to or classified as organic molecular entity .


The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@H](C)O[C@@H](O)[C@@H](OC)[C@@H]2O)[C@H](O)[C@@H]1O</smiles> <smiles>CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@H](C)O[C@@H](O)[C@@H](OC)[C@@H]2O)[C@H](O)[C@@H]1O</smiles> is A disaccharide derivative consisting of 2-O-methyl-alpha-L-fucopyranose having a 4-O-methyl-alpha-L-rhamnopyranosyl residue attached at the 4-position. It is also related to or classified as disaccharide derivative .


The molecule <smiles>NC1CONC1=O</smiles> <smiles>NC1CONC1=O</smiles> is A member of the class of oxazolidines that is isoxazoldin-3-one which is substituted at position 4 by an amino group.    It is also related to or classified as hydroxamic acid ester  . It is also related to or classified as serine derivative , oxazolidines , primary amino compound .


The molecule <smiles>[H][C@](O)(CO)[C@]([H])(O)[C@]([H])(O)COP(O)(=O)OP(O)(O)=O</smiles> <smiles>[H][C@](O)(CO)[C@]([H])(O)[C@]([H])(O)COP(O)(=O)OP(O)(O)=O</smiles> is D-ribose 5-diphosphate. Its functional parent is D-ribose . It is also related to or classified as ribose diphosphate .


The molecule <smiles>O=C(OC)C1=CC[C@H]2[C@H](/C=C/C=C/C=C/C(=O)O)[C@](O)([C@]3(O[C@@H]3[C@@H](CC)C)C)C(=C[C@@H]2C1)C</smiles> <smiles>O=C(OC)C1=CC[C@H]2[C@H](/C=C/C=C/C=C/C(=O)O)[C@](O)([C@]3(O[C@@H]3[C@@H](CC)C)C)C(=C[C@@H]2C1)C</smiles> is Cladobotric acid E. It is also related to or classified as medium-chain fatty acid  .