The molecule <smiles>O=C(O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)CCC/C=C\C/C=C\C[C@H](/C=C/C=C\CCCCC)O</smiles> <smiles>O=C(O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)CCC/C=C\C/C=C\C[C@H](/C=C/C=C\CCCCC)O</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is also related to or classified as oxidized 2-acyl-sn-glycero-3-phosphocholine zwitterion  . It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C1[C@H](N=C(N1)N)[C@@H]([C@@H](C(=O)O)N)O</smiles> is a non-proteinogenic L-alpha-amino acid that is L-serine substituted at position 3 by a 2-iminoimidazolidin-4-yl group. It is a member of imidazolidines, a non-proteinogenic L-alpha-amino acid, a L-arginine derivative and a L-histidine derivative. It is a conjugate base of a (3S)-3-hydroxy-L-enduracididine(1+).


The molecule <smiles>CCCN(C)C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)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)NC(=O)CCCN(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 4-(dimethylamino)-N-[(3R,9R,10R)-12-[(2R)-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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CC(=O)[O-])C(=O)C[NH3+]</smiles> is the zwitterion formed from 5-aminolevulinic acid by transfer of a proton from the carboxy group to the amino group. It is the major species present at physiological pH. It is a tautomer of a 5-aminolevulinic acid.


The molecule <smiles>OC(=O)CCc1c(CC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(O)=O)c5CCC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O</smiles> <smiles>OC(=O)CCc1c(CC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(O)=O)c5CCC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O</smiles> is uroporphyrin I. It has the role of human metabolite . It is a conjugate acid of uroporphyrin I(8-) . It is also related to or classified as uroporphyrin .


The molecule <smiles>C1=CC=C(C(=C1)\C(\[H])=N\NC(=N)N)Cl</smiles> <smiles>C1=CC=C(C(=C1)\C(\[H])=N\NC(=N)N)Cl</smiles> is icerguastat. It has the role of inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>P(=O)([O-])(OCC[NH3+])OC[C@@H](CO)OC(CCC/C=C\C[C@H]1C(C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)=O)=O</smiles> <smiles>P(=O)([O-])(OCC[NH3+])OC[C@@H](CO)OC(CCC/C=C\C[C@H]1C(C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)=O)=O</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is also related to or classified as oxidized 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  .


The molecule <smiles>CC1=C(N(C(=N1)[C@H](C)N)CC(=O)O)O</smiles> is a hydroxyimidazole that has an imidazole core with carboxymethyl, 1-aminoethyl, methyl and hydroxy groups at the 1-, 2-, 4- and 5-positions respectively (the S enantiomer). It is a primary amino compound, a hydroxyimidazole, a member of imidazoles and a monocarboxylic acid.


The molecule <smiles>O=C1/C(/C(=O)[C@@]2(C=3C(O)=C(C)C(=C(C3OC2=C1)C(=O)C)O)C)=C(\NCCCC(=O)OC)/C</smiles> <smiles>O=C1/C(/C(=O)[C@@]2(C=3C(O)=C(C)C(=C(C3OC2=C1)C(=O)C)O)C)=C(\NCCCC(=O)OC)/C</smiles> is Usenamine D. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>CC(=CCC1(C(=C(C(=C(C1=O)C(=O)C)O)CC2=C(C=C(C(=C2O)C(=O)C)O)OCC=C(C)C)O)C)C</smiles> is a member of the class of resorcinols that is a derivative of filicinic acid. Isolated from the stems and leaves of Hypericum drummondii, it exhibits antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is a methyl ketone, a member of resorcinols, an enol, an enone, an aromatic ether and an aromatic ketone. It derives from a filicinic acid.


The molecule <smiles>CCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl</smiles> <smiles>CCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl</smiles> is A member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2,4-dichlorophenyl and 1,2,4-triazol-1-ylmethyl groups and at position 4 by an ethyl group. An obsolete fungicide that was used to control powdery mildew on fruit and other crops. It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor . It has the role of antifungal agrochemical . It is also related to or classified as dichlorobenzene  . It is also related to or classified as dioxolane , cyclic ketal , conazole fungicide , triazole fungicide , triazoles .


The molecule <smiles>CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C(O)=O)c2cc1O</smiles> <smiles>CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C(O)=O)c2cc1O</smiles> is an abietane diterpenoid that is abieta-8,11,13-trien-20-oic acid substituted by a hydroxy group at position 12. It has been isolated from the stem bark of Fraxinus sieboldiana. It has the role of antibacterial agent . It has the role of plant metabolite . It is a conjugate acid of (+)-pisiferate .  It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid , abietane diterpenoid , tricyclic diterpenoid .


The molecule <smiles>CN1CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> <smiles>CN1CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-38597. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Oc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1C=O</smiles> <smiles>Oc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1C=O</smiles> is A member of the class of dihydrochalcones that is dihydrochalcone with hydroxy substituents at positions 2' ,4' , and 6' and a formyl substituent at position 3'. It has the role of metabolite . Its functional parent is dihydrochalcone . It is also related to or classified as benzaldehydes , polyphenol , dihydrochalcones .


The molecule <smiles>O=C(O[C@H](CO)COP(=O)([O-])OCC[NH3+])CCC/C=C\C/C=C\C[C@H](/C=C/C=C\CCCCC)O</smiles> <smiles>O=C(O[C@H](CO)COP(=O)([O-])OCC[NH3+])CCC/C=C\C/C=C\C[C@H](/C=C/C=C\CCCCC)O</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is also related to or classified as oxidized 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  .


The molecule <smiles>C(C=O)[C@@H](C(=O)[O-])N</smiles> is an alpha-amino-acid anion that is the conjugate base of L-aspartic 4-semialdehyde, arising from deprotonation of the carboxy group. It derives from a L-aspartate(1-). It is a conjugate base of a L-aspartic 4-semialdehyde.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)C</smiles> is an organophosphate oxoanion that is the trianion obtained by removal of the three protons from the diphosphate group of 2-trans,6-trans-farnesyl diphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-trans,6-trans-farnesyl diphosphate.


The molecule <smiles>C1(O)=C2C(C(C=3C(=CC=CC3O)C2=O)=O)=C(O)C4=C1[C@H]([C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])(CC)O)O</smiles> <smiles>C1(O)=C2C(C(C=3C(=CC=CC3O)C2=O)=O)=C(O)C4=C1[C@H]([C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])(CC)O)O</smiles> is major microspecies at pH 7.3. Its functional parent is carminomycin(1+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>O=C1N2C(C(=O)NC(C(=O)N3C(C(NC1C(CC)C)=O)CCC3)CC4=CC=CC=C4)CCC2</smiles> <smiles>O=C1N2C(C(=O)NC(C(=O)N3C(C(NC1C(CC)C)=O)CCC3)CC4=CC=CC=C4)CCC2</smiles> is Provipeptide 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](C(=O)[O-])[NH3+])C(C(=O)O)C(=O)O</smiles> is an amino acid zwitterion obtained from gamma-carboxy-L-glutamic acid by transfer of a proton from the alpha-carboxy group to the amino group. It is a conjugate acid of a gamma-carboxy-L-glutamic acid zwitterion(2-). It is a tautomer of a gamma-carboxy-L-glutamic acid.


The molecule <smiles>C(CCC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCCC)O)(=O)[O-]</smiles> <smiles>C(CCC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCCC)O)(=O)[O-]</smiles> is an 11-HETE(1-) that is the conjugate base of 11(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 11-HETE(1-)  .


The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)C4CCCC4</smiles> <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)C4CCCC4</smiles> is cyclopentyl-[(8S,9R,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#37-CoA; major species at pH 7.3. It is a conjugate base of an oscr#37-CoA.


The molecule <smiles>[H][C@@]12CCC3=C(CC=C(C3)C(C)C)[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12CCC3=C(CC=C(C3)C(C)C)[C@@]1(C)CCCC2(C)C</smiles> is an abietadiene in which the two doule bonds are located at positions 8 and 12. It is a key intermediate in the biosynthesis of many important natural diterpene compounds such as triptolide, tanshinones, carnosic acid and carnosol. It has the role of plant metabolite . It is also related to or classified as carbotricyclic compound , abietadiene .


The molecule <smiles>CCN(CC)[Si](C)(C)C</smiles> is an N-silyl compound that is diethylamine in which the amino hydrogen is replaced by a trimethylsilyl group. N-(trimethylsilyl)diethylamine is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It derives from a diethylamine.


The molecule <smiles>[H][C@@]12CC\C(C)=C\CC\C(C)=C\C[C@@]1(C)CC[C@H]2C(C)(C)O</smiles> <smiles>[H][C@@]12CC\C(C)=C\CC\C(C)=C\C[C@@]1(C)CC[C@H]2C(C)(C)O</smiles> is A tricyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in roots of Arabidopsis. It has the role of plant metabolite . It is also related to or classified as diterpenoid  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as carbobicyclic compound .


The molecule <smiles>CCCCCCCCOC(=O)C</smiles> is the acetate ester of octan-1-ol. It has a role as a plant metabolite. It derives from an octan-1-ol.


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>[B-]1(N2C(=CC=C2CCC(=O)O)C=C3[N+]1=C(C=C3)C4=CC=CC=C4)(F)F</smiles> is a BODIPY dye having a phenyl substituent at the 5-position and a (2-carboxyethyl) substituent at the 3-position. It has a role as a fluorochrome. It is a BODIPY dye and a monocarboxylic acid. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CNCC(=O)N4[C@H]3CO</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CNCC(=O)N4[C@H]3CO</smiles> is (6S,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]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@H]1CC\C(C)=C\CC\C(C)=C\[C@H]1O</smiles> <smiles>CC(C)[C@H]1CC\C(C)=C\CC\C(C)=C\[C@H]1O</smiles> is A sesquiterpenoid obtained formally from (-)-germacrene A by hydroxylation at position 6 and hydrogenation across the C(11)-C(12) double bond. It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as sesquiterpenoid .


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)CO)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O</smiles> is an amino tetrasaccharide comprising galactose at the reducing end with a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl group attached at the 3-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCCC(=O)O)O)O</smiles> is a DiHETE that is (5Z,8Z,10E,12E)-icosatetraenoic acid carrying two hydroxy substituents at positions 14 and 15 (the 14R,15S-stereoisomer). It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 14(R),15(S)-DiHETE(1-).


The molecule <smiles>[Lu]</smiles> <smiles>[Lu]</smiles> is lutetium atom. It is also related to or classified as lanthanoid atom  . It is also related to or classified as d-block element atom .


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)S(=O)(=O)C3=C(ON=C3C)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)S(=O)(=O)C3=C(ON=C3C)C</smiles> is N-[[(3S,9R,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]-N,3,5-trimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-]C(=O)[C@H](O)CC</smiles> <smiles>[O-]C(=O)[C@H](O)CC</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of (R)-2-hydroxybutyric acid, obtained by decarboxylation of the carboxy group; major microspecies at pH 7.3. It is also related to or classified as 2-hydroxybutyrate  .


The molecule <smiles>C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C</smiles> is a sesquiterpene lactone obtained from sweet wormwood, Artemisia annua, which is used as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria. It has a role as an antimalarial and a plant metabolite. It is a sesquiterpene lactone and an organic peroxide.


The molecule <smiles>CO/N=C/1\\CN(CC1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F</smiles> is a 1,4-dihydro-1,8-naphthyridine with a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a substituted pyrrolin-1-yl group at the 7-position. It has a role as a topoisomerase IV inhibitor, an antimicrobial agent and an antibacterial drug. It is a monocarboxylic acid, a 1,8-naphthyridine derivative, a quinolone antibiotic and a fluoroquinolone antibiotic.


The molecule <smiles>[C@@]12(C(CCC(=C[C@@]1([C@@H](CC2)C)[H])C(C)C)=C)[H]</smiles> <smiles>[C@@]12(C(CCC(=C[C@@]1([C@@H](CC2)C)[H])C(C)C)=C)[H]</smiles> is A sesquiterpene that is 1,2,3,3a,4,5,6,8a-octahydroazulene carrying methyl, methylidene and isopropyl substituents at positions 1, 4 and 7 respectively. It is also related to or classified as sesquiterpene  . It is also related to or classified as polycyclic olefin , carbobicyclic compound .


The molecule <smiles>C1CN(CC1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F</smiles> is a 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 3-aminopyrrolidin-1-yl substituents at positions 1, 6 and 7 respectively. It is a 1,8-naphthyridine derivative, an amino acid, a monocarboxylic acid, an organofluorine compound, an aminopyrrolidine, a tertiary amino compound, a primary amino compound and a quinolone antibiotic. It is a conjugate base of a 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium.


The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C(=O)[O-])O</smiles> is a 2-hydroxyoctadecanoate that has R configuration. The conjugate base of (R)-2-hydroxyoctadecanoic acid. It is a conjugate base of a (R)-2-hydroxyoctadecanoic acid. It is an enantiomer of a (S)-2-hydroxyoctadecanoate.


The molecule <smiles>COC(=O)C[C@H]1CCC(=O)[C@H]1C/C=C\\CCO</smiles> is a methyl ester derived from tuberonic acid. It has a role as a plant metabolite. It is a methyl ester, a member of cyclopentanones, a primary alcohol and a homoallylic alcohol. It derives from a tuberonic acid.


The molecule <smiles>OC(=O)c1cc(O)ccc1NC(=O)\C=C\c1ccc(O)cc1</smiles> <smiles>OC(=O)c1cc(O)ccc1NC(=O)\C=C\c1ccc(O)cc1</smiles> is Avenanthramide A. It is a conjugate acid of avenanthramide A(1-) . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>[C@H]1([C@]2(C(=CC=C(C1)C)C(=CC2=O)CC)C)OC([C@H]3NCCC3)=O</smiles> <smiles>[C@H]1([C@]2(C(=CC=C(C1)C)C(=CC2=O)CC)C)OC([C@H]3NCCC3)=O</smiles> is A carboxylic ester resulting from the formal condensation of the hydroxy group of aculene C with the carboxylic acid group of L-proline. It is a sesquiterpenoid isolated from the fungus Aspergillus aculeatus. It has the role of Aspergillus metabolite . Its functional parent is aculene C .  It is also related to or classified as carboxylic ester  . It is also related to or classified as sesquiterpenoid , carbobicyclic compound , L-proline derivative .


The molecule <smiles>C=1CC[C@H]([C@]2(C1CC[C@@H](C2)C(C)=C)C)C</smiles> <smiles>C=1CC[C@H]([C@]2(C1CC[C@@H](C2)C(C)=C)C)C</smiles> is A member of the classs of octahydronaphthalenes and a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted by an isopropenyl group at position 3 and by methyl groups at positions 4a and 5 (the 3S,4aS,5R- diastereoisomer).  It is also related to or classified as sesquiterpene  . It is also related to or classified as octahydronaphthalenes , polycyclic olefin .


The molecule <smiles>C(CCN)C[C@@H](C(=O)N[C@@H](CCCCNC(=O)CCCCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)CCCCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)CCCCC(=O)O)C(=O)NC(CCCCN)C(=O)N[C@@H](CCCCOC(=O)CCCCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O</smiles> is a polyamide that is an oligo-L-lysine derivative in which four of the lysine residues carry adipic acid, which is linked via one of the carboxy groups to the epsilon-amino function. It is used as a haptenic carrier. It contains a L-lysine residue.


The molecule <smiles>[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)\C(O2)=C\CO</smiles> <smiles>[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)\C(O2)=C\CO</smiles> is the conjugate base of clavulanic acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[Md]</smiles> <smiles>[Md]</smiles> is mendelevium atom. It is also related to or classified as actinoid atom  . It is also related to or classified as f-block element atom .


The molecule <smiles>CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)O)O</smiles> is a 2-lysophosphatidic acid. It has a role as a mitogen and a human metabolite. It derives from an octadec-9-enoic acid.


The molecule <smiles>O=[O+]</smiles> <smiles>O=[O+]</smiles> is dioxygen(.1+). It is also related to or classified as diatomic oxygen , inorganic radical cation .


The molecule <smiles>C=1(C(NC=2C=C(C=CC2)C(O)=O)=CC=NC1)S(NC(NC(C)C)=O)(=O)=O</smiles> <smiles>C=1(C(NC=2C=C(C=CC2)C(O)=O)=CC=NC1)S(NC(NC(C)C)=O)(=O)=O</smiles> is A monocarboxylic acid resulting from the replacement of the 3'-methyl group of the phenyl ring of torasemide by a carboxy group. It is a metabolite of torasemide. It has the role of drug metabolite . It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . Its functional parent is torasemide .     It is also related to or classified as N-sulfonylurea  . It is also related to or classified as benzoic acids , monocarboxylic acid , aminopyridine , secondary amino compound .


The molecule <smiles>Cc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ccc2c1</smiles> <smiles>Cc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ccc2c1</smiles> is A member of the class of tetraphenes that is tetraphene-7,12-dione substituted by hydroxy groups at positions 1 and 8 and a methyl group at position 3. It has the role of bacterial metabolite .  It is also related to or classified as phenols  . It is also related to or classified as p-quinones , tetraphenes .


The molecule <smiles>C=1C=C2C(=CC1)N(C=3N2C(=C(N3)C=4C=CC=CC4)C(C=C(C=5C(=C(C=CC5)OC)OC)[H])=O)C</smiles> <smiles>C=1C=C2C(=CC1)N(C=3N2C(=C(N3)C=4C=CC=CC4)C(C=C(C=5C(=C(C=CC5)OC)OC)[H])=O)C</smiles> is an organic heterotricyclic compound that is 9H-imidazo[1,2-a]benzimidazole which is substituted at positions 2, 3, and 9 by phenyl, 2,3-dimethoxycinnamoyl, and methyl groups, respectively. It is a potent activator of osteoblast differentiation. It has the role of osteogenesis regulator . It is also related to or classified as organic heterotricyclic compound , benzenoid aromatic compound , aromatic ether .


The molecule <smiles>CCC(=O)OC[C@@]1([C@H](CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)CC)C)OC(=O)C)C</smiles> is a sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor and an Aspergillus metabolite. It is an acetate ester, an organic heterotetracyclic compound, a member of pyridines and a sesquiterpenoid.


The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC=3C4=C(C=CC=C4)N(C3)C5=CC6=C(NC=C6C[C@@H]7NC(=O)[C@@H]8CCCN8C7=O)C=C5)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC=3C4=C(C=CC=C4)N(C3)C5=CC6=C(NC=C6C[C@@H]7NC(=O)[C@@H]8CCCN8C7=O)C=C5)CCC2</smiles> is Aspergilazine A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC(=N1)C(O)=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC(=N1)C(O)=O</smiles> is A  1-ribosyltriazole that is ribavirin in which the carbamoyl group at position 3 is replaced by a carboxy group. It is a catabolite and impurity of ribavirin. It has the role of impurity . It has the role of drug metabolite . It is a conjugate acid of ribavirin carboxylate . It is also related to or classified as monocarboxylic acid , aromatic carboxylic acid , 1-ribosyltriazole .


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](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)O)NC(=O)C)CO)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide comprising a linear tetrasaccharide chain of N-acetyl-alpha-D-galactosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked (1->3), (1->4) and (1->3) respectively, with an alpha-L-fucose residue linked (1->2) to the galactose residue. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


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)C3=CC=CC=C3</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)C3=CC=CC=C3</smiles> is N-[[(3R,9R,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]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1</smiles> <smiles>Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1</smiles> is A member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to the nitrogen is substituted by a 4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl group. An antifungal agent, it is used as its nitrate salt in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans. It is also related to or classified as dichlorobenzene  . It is also related to or classified as aryl sulfide , monochlorobenzenes , imidazole antifungal drug , conazole antifungal drug , imidazoles .


The molecule <smiles>C=1C2=C(C=C(C1)OCC3CO3)OC=4C(=C2C=5C=CC=CC5C(=O)OCC6CO6)C=CC(C4)=O</smiles> <smiles>C=1C2=C(C=C(C1)OCC3CO3)OC=4C(=C2C=5C=CC=CC5C(=O)OCC6CO6)C=CC(C4)=O</smiles> is an epoxide fluorescent probe for use in in vivo visualization of hydrogen sulfide. The probe employs a fluorescein as a fluorophore, and is equipped with an operating epoxide unit. FEPO functions via epoxide ring opening via nucleophilic attack by H2S. It has the role of fluorescent probe . Its functional parent is fluorescein (acid form) . It is also related to or classified as epoxide  . It is also related to or classified as aromatic ether , benzoate ester , xanthene dye .


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


The molecule <smiles>C1=CC=C(C=C1)/C=C/C(=O)O</smiles> is a monocarboxylic acid that consists of acrylic acid bearing a phenyl substituent at the 3-position. It is found in Cinnamomum cassia. It has a role as a plant metabolite. It is a member of styrenes and a member of cinnamic acids. It is a conjugate acid of a cinnamate.


The molecule <smiles>C=1C=2OC(C3=CC=C(C(=C3)O)OC)C(C(=O)C2C(=CC1O)O)O</smiles> <smiles>C=1C=2OC(C3=CC=C(C(=C3)O)OC)C(C(=O)C2C(=CC1O)O)O</smiles> is taxifolin 4'-methyl ether. Its functional parent is taxifolin . It is also related to or classified as secondary alpha-hydroxy ketone  .    It is also related to or classified as dihydroflavonols  . It is also related to or classified as monomethoxyflavanone , tetrahydroxyflavanone , 3'-hydroxyflavanones .


The molecule <smiles>NC(=O)C(=C)C[C@H]([NH3+])C([O-])=O</smiles> <smiles>NC(=O)C(=C)C[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of 4-methylene-L-glutamine having an anionic carboxy group and a cationic amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C([C@@H](C(=O)[O-])N)C(=O)N</smiles> is an optically active form of asparaginate having L-configuration. It is an asparaginate and a L-alpha-amino acid anion. It is a conjugate base of a L-asparagine. It is an enantiomer of a D-asparaginate.


The molecule <smiles>O=C1N([C@@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)NC2)CC(C)C)C</smiles> <smiles>O=C1N([C@@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)NC2)CC(C)C)C</smiles> is Cyclo(D-N-methyl-Leu-L-Trp). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O([C@H]1[C@@]([C@@]2([C@](C3[C@](CC2)([C@@]4(C(=C[C@H]3O)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H])[C@@H]6O[C@@H]([C@@H](O)[C@@H](O)[C@H]6O)COC(=O)C</smiles> <smiles>O([C@H]1[C@@]([C@@]2([C@](C3[C@](CC2)([C@@]4(C(=C[C@H]3O)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H])[C@@H]6O[C@@H]([C@@H](O)[C@@H](O)[C@H]6O)COC(=O)C</smiles> is Hebevinoside III.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>C(/C=C/C=C\C/C=C\CCCCC)=C\[C@@H]([C@H](CCCC([O-])=O)O)O</smiles> <smiles>C(/C=C/C=C\C/C=C\CCCCC)=C\[C@@H]([C@H](CCCC([O-])=O)O)O</smiles> is A dihydroxyicosatetraenoate  that is the conjugate base of (5S,6S)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as dihydroxyicosatetraenoate  . It is also related to or classified as leukotriene anion .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a tridecaprenyl diphosphate having two (E)- and ten (Z)-double bonds. It is a conjugate acid of a ditrans,polycis-tridecaprenyl diphosphate(3-).


The molecule <smiles>[CH3-]</smiles> is a hydrocarbyl anion. It is a conjugate base of a methane. It is a conjugate acid of a methanediide.


The molecule <smiles>N([C@H](C(N[C@H](C(=O)O)CCC(=O)O)=O)CCC(=O)O)C(=O)C(CC(=O)O)(CC(O)=O)O</smiles> <smiles>N([C@H](C(N[C@H](C(=O)O)CCC(=O)O)=O)CCC(=O)O)C(=O)C(CC(=O)O)(CC(O)=O)O</smiles> is A dipeptide that is Glu-Glu in which one of the amino terminal hydrogens is replaced by a beta-citryl group. Its functional parent is citric acid . Its functional parent is Glu-Glu . It is a conjugate acid of beta-citryl-L-glutamyl-L-glutamate . It is also related to or classified as dipeptide  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3CC3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3CC3</smiles> is N-[(3R,9R,10S)-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]-4,4,4-trifluorobutanamide. 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](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)N</smiles> is a tripeptide composed of L-valine and two L-proline units joined by peptide linkages. It has a role as a metabolite. It derives from a L-valine and a L-proline.


The molecule <smiles>[C@@H]1(O)[C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H](C(=O)O)CO</smiles> <smiles>[C@@H]1(O)[C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H](C(=O)O)CO</smiles> is A glycoside consisting of D-glyceric acid having an alpha-D-glucosyl-(1->6)-alpha-D-glucosyl residue attached at position 2 via a glycosidic linkage. Its functional parent is D-glyceric acid . It is a conjugate acid of 2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glycerate . It is also related to or classified as glycoside  . It is also related to or classified as 3-hydroxy carboxylic acid , disaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkenyl and acyl groups are specified as (1Z)-hexadecenyl and linoleoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-hexadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-hexadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>O=C1C(=C(O)[C@@]2(C=3C(O)=C(C)C(=C(C3O[C@@]2(C1)OCC)C(=O)C)O)C)C(=NCCCC(=O)OCC)C</smiles> <smiles>O=C1C(=C(O)[C@@]2(C=3C(O)=C(C)C(=C(C3O[C@@]2(C1)OCC)C(=O)C)O)C)C(=NCCCC(=O)OCC)C</smiles> is Usenamine F. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C</smiles> is a quaternary ammonium ion obtained by methylation of the tertiary amino group of (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane. Used (in the form of the bromide hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist and a bronchodilator agent.


The molecule <smiles>Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(CCC(O)=O)c4C)c(CCC(O)=O)c3C</smiles> <smiles>Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(CCC(O)=O)c4C)c(CCC(O)=O)c3C</smiles> is coproporphyrin I. It has the role of human metabolite . It is a conjugate acid of coproporphyrin I(4-) . It is also related to or classified as coproporphyrin .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC(=CC=C4)F</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC(=CC=C4)F</smiles> is (6R,7S,8R)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[C@@H]1(O)[C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(CCCCCCC)=O)O)O)O)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H](C(=O)O)CO</smiles> <smiles>[C@@H]1(O)[C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(CCCCCCC)=O)O)O)O)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H](C(=O)O)CO</smiles> is A glycoside consisting of D-glyceric acid having a 6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl residue attached at position 2 via a glycosidic linkage. Its functional parent is octanoic acid . Its functional parent is D-glyceric acid . It is a conjugate acid of 2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glycerate . It is also related to or classified as glycoside  . It is also related to or classified as O-acyl carbohydrate , 3-hydroxy carboxylic acid , disaccharide derivative .


The molecule <smiles>CCCCC/C=C\\C=C\\C(C/C=C\\CCCCCCC(=O)O)OO</smiles> is a hydroperoxyicosatrienoic acid that is (8Z,12E,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 11. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8Z,12E,14Z)-11-hydroperoxyicosatrienoate.


The molecule <smiles>CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CNC=N1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(N)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CNC=N1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(N)=O</smiles> is A naturally occurring 27-amino acid peptide found in swine. It is also related to or classified as secretin  .


The molecule <smiles>CNC([O-])=O</smiles> <smiles>CNC([O-])=O</smiles> is the conjugate base of methylcarbamic acid; major microspecies at pH 7.3. Its functional parent is carbamate . It is also related to or classified as amino-acid anion .


The molecule <smiles>CC1=C(C=CC=C1N)N</smiles> is a diamine that is toluene in which both of the hydrogens ortho- to the methyl group are replaced by amino groups. It has a role as a mutagen. It is a diamine and a primary amino compound. It derives from a hydride of a toluene.


The molecule <smiles>O(C[C@@H](COP(OC[C@@H](CO)O)(=O)[O-])O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>O(C[C@@H](COP(OC[C@@H](CO)O)(=O)[O-])O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is an anionic phospholipid obtained by deprotonation of the phosphate OH group of  (R,S)-glycero-1-phospho-(3'-(9Z-octadecenoyl)-1'-glycerol); major species at pH 7.3. It is also related to or classified as (R,S)-glycero-1-phospho-(3'-acyl-1'-glycerol)(1-)  .


The molecule <smiles>NC(=O)C(=O)CCC(O)=O</smiles> <smiles>NC(=O)C(=O)CCC(O)=O</smiles> is 4-oxoglutaramic acid. Its functional parent is glutaramic acid . It is a conjugate acid of 4-oxoglutaramate . It is also related to or classified as 4-oxo monocarboxylic acid .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(N=C(C=C4)C([O-])=O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(N=C(C=C4)C([O-])=O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid acid anion, that is the conjugate base of pyridinestrone-3-carboxylic acid. An abiotic metabolite in the 4,5-seco pathway of aerobic estrogen degradation by the bacterium Sphingomonas sp. strain KC8. It is also related to or classified as steroid acid anion .


The molecule <smiles>CC(C)(C)NCC(COC1=CC=CC2=C1NC(=O)N2)O</smiles> is a benzimidazole that is benzimidazol-2-one substituted at position 4 by a 3-(tert-butylamino)-2-hydroxypropoxy group. It has a role as a beta-adrenergic antagonist. It is a member of benzimidazoles, an aromatic ether, a secondary amino compound and a secondary alcohol.


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


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)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O</smiles> is an oligonucleotide comprising ten deoxythymidylic acid residues linked 5'->3'. It contains a thymidine 5'-monophosphate residue, a dTMP 5'-end residue and a dTMP 3'-end residue.


The molecule <smiles>C[C@H](\C=C\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O)C(O)=O</smiles> <smiles>C[C@H](\C=C\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O)C(O)=O</smiles> is an L-proline derivative that is L-proline substituted by a carboxymethyl group at position 3 and a 6-carboxyhepta-2,4-dien-2-yl group at position 4. It is produced by the diatomic algal Pseudo-nitzschia. It is an analogue of kainic acid and a neurotoxin which causes amnesic shellfish poisoning (ASP). It has the role of neurotoxin . It has the role of neuromuscular agent . It has the role of hapten . It has the role of marine metabolite . It has the role of algal metabolite . It is a conjugate acid of domoate(2-) . It is also related to or classified as tricarboxylic acid , pyrrolidinecarboxylic acid , non-proteinogenic L-alpha-amino acid , L-proline derivative .


The molecule <smiles>COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O</smiles> is a cinchona alkaloid that is cinchonidine in which the hydrogen at the 6-position of the quinoline ring is substituted by methoxy. It has a role as an antimalarial, a muscle relaxant and a non-narcotic analgesic. It is a conjugate base of a quinine(1+). It derives from a hydride of an (8S)-cinchonan.


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


The molecule <smiles>C1=NC(=C2C(=N1)NC(=O)N2)N</smiles> is a oxopurine that is adenine bearing a single oxo substituent at position 8. It has a role as a human metabolite. It is a member of 6-aminopurines, an oxopurine and a nucleobase analogue. It derives from an adenine. It is a tautomer of an 8-hydroxyadenine.


The molecule <smiles>CCC(C)C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C</smiles> is a limonoid that is the 2',3'-dihydro derivative of salannin. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is an acetate ester, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a salannin.


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)C3=CC=CC=C3</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)C3=CC=CC=C3</smiles> is N-[[(3R,9R,10R)-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-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl</smiles> <smiles>CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl</smiles> is an aromatic ether that is phenoxyacetic acid in which the phenyl ring is substituted by chlorines at positions 2 and 3, and by a 2-methylidenebutanoyl group at position 4. It is a loop diuretic used to treat high blood pressure resulting from diseases such as congestive heart failure, liver failure, and kidney failure. It is also a glutathione S-transferase (EC 2.5.1.18) inhibitor. It has the role of ion transport inhibitor . It has the role of EC 2.5.1.18 (glutathione transferase) inhibitor . It has the role of loop diuretic . Its functional parent is acetic acid . It is also related to or classified as dichlorobenzene  . It is also related to or classified as monocarboxylic acid , aromatic ether , aromatic ketone .


The molecule <smiles>C1C[C@@H]([C@@H](C[C@H]1C(=O)O)O)O</smiles> is a hydroxy monocarboxylic acid. It derives from a cyclohexanecarboxylic acid. It is a conjugate acid of a (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate.


The molecule <smiles>O=C1O[C@](C(=O)OC)(CC2=CC(OC)=C(O)C(=C2)CC=C(C)C)C(=C1O)C3=CC=C(OC)C=C3</smiles> <smiles>O=C1O[C@](C(=O)OC)(CC2=CC(OC)=C(O)C(=C2)CC=C(C)C)C(=C1O)C3=CC=C(OC)C=C3</smiles> is Terrelactone A. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[C@H](OC(CCCC(=O)O)=O)(C[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C)CC(=O)[O-]</smiles> <smiles>[C@H](OC(CCCC(=O)O)=O)(C[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C)CC(=O)[O-]</smiles> is glutaryl-L-carnitine-d6.  It is also related to or classified as O-glutaroyl-L-carnitine  . It is also related to or classified as deuterated compound .


The molecule <smiles>C\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CNc1ncnc2[nH]cnc12</smiles> <smiles>C\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CNc1ncnc2[nH]cnc12</smiles> is the trans-isomer of O-beta-D-glucosylzeatin. It has the role of plant metabolite . It is also related to or classified as O-beta-D-glucosylzeatin .


The molecule <smiles>C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)O)([O-])=O</smiles> <smiles>C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)O)([O-])=O</smiles> is an hydroperoxy(hydroxy)icosatetraenoate that is the conjugate base of (5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid; major species at pH 7.3. It is also related to or classified as hydroperoxy(hydroxy)icosatetraenoate .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-alkyl-2-acyl-sn-glycero-3-phosphate in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and arachidonoyl respectively. It contains a palmityl group. It derives from an arachidonic acid. It is a conjugate acid of a 1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>C1=CC=C(C(=C1)[N+](=O)[O-])Cl</smiles> is a C-nitro compound that is nitrobenzene in which one of the ortho- hydrogens has been replced by chlorine. It is a C-nitro compound and a member of monochlorobenzenes.


The molecule <smiles>Cl.CCNC(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1</smiles> <smiles>Cl.CCNC(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1</smiles> is the hydrochloride salt of amperozide. It has the role of geroprotector . It has the role of anxiolytic drug . It has the role of serotonergic antagonist . It has the role of dopamine uptake inhibitor . It has the role of second generation antipsychotic . It is also related to or classified as hydrochloride .


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


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC=C(C=C5)F</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC=C(C=C5)F</smiles> is (6R,7S,8R)-7-[4-(1-cyclopentenyl)phenyl]-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@@]12C[C@@H](C)[C@](O)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@@H](C)[C@](O)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C</smiles> is A trifluorinated corticosteroid used in the form of its propionate ester for treatment of allergic rhinitis. It has the role of anti-asthmatic drug . It has the role of anti-allergic agent .  It is also related to or classified as 11beta-hydroxy steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  .   It is also related to or classified as thioester  . It is also related to or classified as 17alpha-hydroxy steroid , fluorinated steroid , corticosteroid .


The molecule <smiles>C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)OO)([O-])=O</smiles> <smiles>C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)OO)([O-])=O</smiles> is A bis(hydroperoxy)icosatetraenoate that is the conjugate base of (5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as bis(hydroperoxy)icosatetraenoate .


The molecule <smiles>C1=CC(=CC=C1[N+]#N)[As](=O)(O)[O-]</smiles> is the aromatic diazonium ion that is diazotised 4-aminophenylarsonic acid. It has a role as a hapten. It derives from a phenylarsonate(1-).


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CNC</smiles> is 1-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1OC[C@H](Cc2ccc3OCOc3c2)[C@H]1Cc1ccc2OCOc2c1</smiles> <smiles>O=C1OC[C@H](Cc2ccc3OCOc3c2)[C@H]1Cc1ccc2OCOc2c1</smiles> is A lignan that is dihydrofuran-2(3H)-one (gamma-butyrolactone) substituted by a 3,4-methylenedioxybenzyl group at positions 3 and 4 (the 3R,4R-diastereoisomer). It has the role of trypanocidal drug . It is also related to or classified as lignan  . It is also related to or classified as gamma-lactone  . It is also related to or classified as benzodioxoles .


The molecule <smiles>C[C@@H]1COC(=O)[C@H]1[C@@H](C)O</smiles> is a gamma-lactone that is dihydrofuran-2(3H)-one substituted by a hydroxyethyl group at position 3 and a methyl group at position 4 (the 3R,4S,1'R stereoisomer). Isolated from an edible mushroom Mycoleptodonoides aitchisonii, it exhibits protective activity against endoplasmic reticulum (ER) stress dependent cell death. It has a role as a metabolite and a neuroprotective agent. It is a gamma-lactone and a secondary alcohol.


The molecule <smiles>C(C(=O)C(CC[C@H]([NH3+])C(=O)[O-])(C)C)(=O)[O-]</smiles> <smiles>C(C(=O)C(CC[C@H]([NH3+])C(=O)[O-])(C)C)(=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as amino acid , oxo carboxylic acid anion .


The molecule <smiles>O1[C@@]2(C(C3[C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)=C[C@@H](O)[C@]1(C(O)(C)C)[H])[H]</smiles> <smiles>O1[C@@]2(C(C3[C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)=C[C@@H](O)[C@]1(C(O)(C)C)[H])[H]</smiles> is PC-M6. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(O)C(=O)NC(CC1=CC=CC=C1)C(O)=O</smiles> <smiles>CC(O)C(=O)NC(CC1=CC=CC=C1)C(O)=O</smiles> is A L-phenylalanine derivative that is L-phenylalanine in which the amino group is replaced by a [(2S)-2-hydroxypropanoyl]amino group. It is a metabolite produced as a result of exercise in mice, racehorses, and humans which suppresses feeding and obesity. It has the role of anti-obesity agent . It has the role of mammalian metabolite . It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of N-[(S)-lactoyl]-L-phenylalaninate . It is also related to or classified as N-acyl-L-amino acid , L-phenylalanine derivative .


The molecule <smiles>C([C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCCCC)O)O)CCC(=O)[O-]</smiles> <smiles>C([C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCCCC)O)O)CCC(=O)[O-]</smiles> is A dihydroxyicosatetraenoate that is the conjugate base of (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as dihydroxyicosatetraenoate  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-42:3 in which teh alkyl and acyl groups specified at positions 1 and 2 are tetracosyl and (6Z,9Z,12Z)-octadecatrienoyl respectively. It is a phosphatidylcholine O-42:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a gamma-linolenic acid.


The molecule <smiles>[No]</smiles> <smiles>[No]</smiles> is nobelium. It is also related to or classified as actinoid atom  . It is also related to or classified as f-block element atom .


The molecule <smiles>[Cf]</smiles> <smiles>[Cf]</smiles> is californium atom. It is also related to or classified as actinoid atom  . It is also related to or classified as f-block element atom .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3S,9R,10S)-16-[[cyclohexyl(oxo)methyl]amino]-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-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C(=C4C(=C3)C=CC(O4)(C)C)O)CC=C(C)C)C</smiles> is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 3', prenyl groups at positions 8 and 2' and a gem-dimethyl pyran ring fused across positions 4' and 5'. Isolated from Dendrolobium lanceolatum, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is an extended flavonoid and a trihydroxyflavanone. It derives from a (2S)-flavanone.


The molecule <smiles>S1C(=C(C2=C1C=C(O)C=C2)C(=O)C3=CC=C(OCCN4CCCCC4)C=C3)C5=CC=C(O)C=C5.Cl</smiles> <smiles>S1C(=C(C2=C1C=C(O)C=C2)C(=O)C3=CC=C(OCCN4CCCCC4)C=C3)C5=CC=C(O)C=C5.Cl</smiles> is A hydrochloride salt resulting from the reaction of equimolar amounts of raloxifene and hydrogen chloride. It has the role of bone density conservation agent . It has the role of estrogen receptor modulator . It has the role of estrogen antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>ClC1C=C(Cl)C(Cl)C=C1Cl</smiles> <smiles>ClC1C=C(Cl)C(Cl)C=C1Cl</smiles> is A chloroolefin that is cyclohexa-1,4-diene substituted by chloro groups at positions 1, 3, 4 and 6. It is also related to or classified as cyclohexadiene  . It is also related to or classified as chloroolefin  .


The molecule <smiles>NC(=O)NCCCC[C@H]([NH3+])C([O-])=O</smiles> <smiles>NC(=O)NCCCC[C@H]([NH3+])C([O-])=O</smiles> is an amino acid zwitterion of L-homocitrulline arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)NCCCCNCCCN)NC(=O)C2C(O2)C(=O)O</smiles> is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{4-[(3-aminopropyl)amino]butyl}-L-phenylalaninamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52D acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2), with IC50 values of 280 nM, 6 nM, and 49 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has a role as an antimicrobial agent, a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor, an EC 3.4.22.2 (papain) inhibitor and a fungal metabolite. It is an epoxide, a monocarboxylic acid, a primary amino compound, a secondary amino compound and a dicarboxylic acid monoamide.


The molecule <smiles>CC(C)(C)[NH2+]CC(O)COc1cccc2C(O)CCCc12</smiles> <smiles>CC(C)(C)[NH2+]CC(O)COc1cccc2C(O)CCCc12</smiles> is conjugate acid of (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol. It is a conjugate acid of (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[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)NC3CCCCC3)[C@H](C)CO)C)CN(C)C</smiles> is 1-cyclohexyl-3-[(3R,9R,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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C=C(C(=C1Cl)O)Cl)O</smiles> is a dichlorohydroquinone that is hydroquinone substituted by chloro groups at positions 2 and 6. It is a conjugate acid of a 2,6-dichloro-4-hydroxyphenolate.


The molecule <smiles>O=C1C2=C(OC=C1C3=CC=C(O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)OC)C)C=C3)C=C(O[C@@H]5O[C@H]([C@H](O)[C@H]([C@H]5O)OC)C)C=C2O</smiles> <smiles>O=C1C2=C(OC=C1C3=CC=C(O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)OC)C)C=C3)C=C(O[C@@H]5O[C@H]([C@H](O)[C@H]([C@H]5O)OC)C)C=C2O</smiles> is Termisoflavone B. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>[NH3+]CC(=O)NC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>[NH3+]CC(=O)NC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is conjugate base of N(1)-(5-phospho-D-ribosyl)glycinamide. 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@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCCCN)CO)O)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O</smiles> is A glutamyl-L-amino acid having L-isoleucine as the L-amino acid component. It has the role of human metabolite . It is a conjugate acid of gamma-Glu-Ile(1-) . It is also related to or classified as glutamyl-L-amino acid .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is oleic acid which carries a hydroxy group at position 2. It is an orally bioavailable synthetic hydroxylated fatty acid which modulates the lipid content of cancer cell membranes and induces cell cycle arrest and apoptosis in several cancer cell lines. It has a role as an antineoplastic agent, an apoptosis inducer and an antihypertensive agent. It is a 2-hydroxy fatty acid, a long-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an oleic acid. It is a conjugate acid of a 2-hydroxyoleate.


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 12(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a HETE anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 12(S)-HETE.


The molecule <smiles>C1(C[C@@H](CC=2C1=C(C=3C(=C4[C@@]5(C=CO[C@@]5(OC4=CC3C2O)[H])[H])O)O)O)=O</smiles> <smiles>C1(C[C@@H](CC=2C1=C(C=3C(=C4[C@@]5(C=CO[C@@]5(OC4=CC3C2O)[H])[H])O)O)O)=O</smiles> is (4S,8R,16R)-2,13,16,20-tetrahydroxy-7,9-dioxapentacyclo[10.8.0.0(3,10).0(4,8).0(14,19)]icosa-1(12),2,5,10,13,19-hexaen-18-one. Its functional parent is versicolorin A . It is also related to or classified as polyphenol , organic heteropentacyclic compound , cyclic acetal .


The molecule <smiles>C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)/C=C(\\C)/C(C)C)C)C)C)OC)O</smiles> is a steroid saponin that is 17alpha-pregnenolone which is substituted by hydroxy groups at positions 8, 12beta, 14beta and 17beta, in which the 14beta-hydrocy group has been acylated by formal condensation with the carboxy group of (2E)-3,4-dimethylpent-2-enoic acid, and in which the hydroxy group at position 3 has been glycosylated with 2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranos. A C-21 steroidal glycoside, it is the essential active ingredient of the traditional Chinese medicine Qingyangshen, isolated from Cynanchum otophyllum and used to treat epilepsy and rheumatic pain. It has a role as a plant metabolite and an anticonvulsant. It is an 8-hydroxy steroid, a 14beta-hydroxy steroid, a 17beta-hydroxy steroid, a steroid saponin, a trisaccharide derivative and a tertiary alpha-hydroxy ketone.


The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2C(=O)[O-])C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O</smiles> <smiles>C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2C(=O)[O-])C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (-)-DCA-CC; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 3 and 7. It has a role as a plant metabolite. It is a quercetin O-glucoside, a beta-D-glucoside, a monosaccharide derivative, a trihydroxyflavone and a polyphenol.


The molecule <smiles>Oc1cccc(CC([O-])=O)c1</smiles> <smiles>Oc1cccc(CC([O-])=O)c1</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxyphenylacetic acid; major species at pH 7.3. It has the role of human xenobiotic metabolite . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-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-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>F[Fe-4](F)(F)(F)(F)F</smiles> <smiles>F[Fe-4](F)(F)(F)(F)F</smiles> is hexafluoroferrate(4-). It is also related to or classified as iron coordination entity , perfluorometallate anion .


The molecule <smiles>ClC1(Cl)CC1(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccccc1</smiles> <smiles>ClC1(Cl)CC1(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccccc1</smiles> is A carboxylic ester having 2,2-dichloro-1-phenylcyclopropanecarboxylic acid as the acid component and hydroxy(3-phenoxyphenyl)acetonitrile as the alcohol component. It has the role of agrochemical . It has the role of pyrethroid ester insecticide . Its functional parent is 2,2-dichloro-1-phenylcyclopropanecarboxylic acid . It is also related to or classified as nitrile  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as aromatic ether , cyclopropanecarboxylate ester .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is the pentaanion of 2-carboxyhexacosanoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 2-carboxyhexacosanoyl-CoA.


The molecule <smiles>CC(C)CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is heptacosanoic acid substituted by a methyl group at position 26. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a very long-chain fatty acid. It derives from a heptacosanoic acid.


The molecule <smiles>COc1cc(O)cc(OC)c1OC</smiles> <smiles>COc1cc(O)cc(OC)c1OC</smiles> is A member of the class of  phenols that is phenol substituted by methoxy groups at positions 3, 4 and 5. It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>F[Fe--](F)(F)(F)F</smiles> <smiles>F[Fe--](F)(F)(F)F</smiles> is pentafluoroferrate(2-). It is also related to or classified as iron coordination entity , perfluorometallate anion .


The molecule <smiles>O=C1C2=C(OC=C1C3=CC=C(O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)OC)C)C=C3)C=C(O[C@@H]5O[C@H]([C@H](O)[C@H]([C@H]5O)O)C)C=C2O</smiles> <smiles>O=C1C2=C(OC=C1C3=CC=C(O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)OC)C)C=C3)C=C(O[C@@H]5O[C@H]([C@H](O)[C@H]([C@H]5O)O)C)C=C2O</smiles> is Termisoflavone A. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CCCCCCCCCCCC\C=C/CCCCCCCCC</smiles> <smiles>CCCCCCCCCCCC\C=C/CCCCCCCCC</smiles> is A tricosene in which the double bond at position 10 has cis-configuration. It has the role of insect attractant . It has the role of animal metabolite . It has the role of human metabolite . It is also related to or classified as tricosene .


The molecule <smiles>CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(O)=O</smiles> <smiles>CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(O)=O</smiles> is A carbocyclic fatty acid composed of heptanoic acid having a (1S,2S)-2-octylcyclopentyl substituent at position 7. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as saturated fatty acid , carbocyclic fatty acid .


The molecule <smiles>C(=O)(CC[C@@H](C(=O)[O-])[NH3+])N[C@H](C([O-])=O)[C@H](CC)C</smiles> <smiles>C(=O)(CC[C@@H](C(=O)[O-])[NH3+])N[C@H](C([O-])=O)[C@H](CC)C</smiles> is A peptide anion that is the conjugate base of gamma-Glu-Ile, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>[C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@@H](C[C@H]1O)O)C/C=C\CCCC(O)=O</smiles> <smiles>[C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@@H](C[C@H]1O)O)C/C=C\CCCC(O)=O</smiles> is A prostaglandins Falpha that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It is the 9beta-hydroxy epimer of prostaglandin F2alpha. It has the role of human metabolite . It is a conjugate acid of prostaglandin F2beta(1-) . It is also related to or classified as prostaglandins Fbeta  .


The molecule <smiles>P(OCC(=O)[C@@H](O)[C@H](O)CO)(O)(O)=O</smiles> <smiles>P(OCC(=O)[C@@H](O)[C@H](O)CO)(O)(O)=O</smiles> is D-Xylulose 1-phosphate. It is also related to or classified as carbohydrate phosphate , monosaccharide derivative .


The molecule <smiles>C=1(C=CC=CC1)CCC[NH3+]</smiles> <smiles>C=1(C=CC=CC1)CCC[NH3+]</smiles> is A primary ammonium ion that is the conjugate acid of 3-phenylpropylamine, obtained from the protonation of the primary amino group. Major microspecies at pH 7.3. It is a conjugate acid of 3-phenylpropylamine . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](N)[C@H](O)[C@H](O)CO</smiles> <smiles>[H]C(=O)[C@H](O)[C@@H](N)[C@H](O)[C@H](O)CO</smiles> is the acyclic form of D-kanosamine. Its functional parent is aldehydo-D-glucose . It is also related to or classified as D-kanosamine .


The molecule <smiles>C(\CCC)=C/C=O</smiles> <smiles>C(\CCC)=C/C=O</smiles> is A 2-hexenal in which the olefinic double bond has E configuration. It occurs naturally in a wide range of fruits, vegetables, and spices. It has the role of antibacterial agent . It has the role of flavouring agent . It has the role of plant metabolite . It is also related to or classified as 2-hexenal  .


The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)c(O)c2o1</smiles> <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)c(O)c2o1</smiles> is A pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 6, 7, 8, and 4' respectively. It is also related to or classified as pentahydroxyflavone .


The molecule <smiles>C1=CC2=C(C=C1C(F)(F)F)N(N=C2/C=C/C(=O)O)CC3=C(C=C(C=C3)Cl)Cl</smiles> is a member of the class of indazoles that is 3-(indazol-3-yl}prop-2-enoic acid carrying additional 2,4-dichlorobenzyl and trifluoromethyl substituents at positions 1 and 6 respectively. An orally active antispermatogenic compound with antifertility effects that is a potential male contraceptive drug. It has a role as a Hsp90 inhibitor, a eukaryotic translation elongation factor 1alpha 1 inhibitor, a synthetic oral contraceptive and an antispermatogenic agent. It is a member of indazoles, an alpha,beta-unsaturated monocarboxylic acid, an olefinic compound, a dichlorobenzene and an organofluorine compound. It derives from a lonidamine.


The molecule <smiles>CCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group specified is valeroyl. It is an O-valeroylcarnitine and a saturated fatty acyl-L-carnitine.


The molecule <smiles>[NH3+][C@@H](CO)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CO)C([O-])=O</smiles> is A serine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-serine. It is also related to or classified as serine zwitterion  . It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is a disaccharide consisting of a beta-D-galactopyranose residue joined to a D-xylopyranose residue by a (1->4) glycosidic bond. Used to diagnose hypolactasia (lactose intolerance as a result of lactase deficiency) via presence of D-xylose after cleavage by lactase. It has a role as a diagnostic agent. It derives from a beta-D-galactose and a D-xylopyranose.


The molecule <smiles>OI(O)(O)(O)(O)=O</smiles> <smiles>OI(O)(O)(O)(O)=O</smiles> is orthoperiodic acid. It is a conjugate acid of orthoperiodate(1-) . It is also related to or classified as iodine oxoacid .


The molecule <smiles>O=C1C(OC)=CC(=O)C2=C1C=C3C[C@@H]4[C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@H]([C@@H](O[C@@H]8O[C@H]([C@@H](OC(=O)C(C(=O)O)C)CC8)C)CC7)C)CC6)C)CC5)C)C(=O)C(=C([C@@]4(C(C3=C2O)=O)O[C@@H]9O[C@@H]([C@@H](O[C@@H]%10O[C@@H]([C@@H](O)CC%10)C)CC9)C)O)C(=O)C</smiles> <smiles>O=C1C(OC)=CC(=O)C2=C1C=C3C[C@@H]4[C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@H]([C@@H](O[C@@H]8O[C@H]([C@@H](OC(=O)C(C(=O)O)C)CC8)C)CC7)C)CC6)C)CC5)C)C(=O)C(=C([C@@]4(C(C3=C2O)=O)O[C@@H]9O[C@@H]([C@@H](O[C@@H]%10O[C@@H]([C@@H](O)CC%10)C)CC9)C)O)C(=O)C</smiles> is Cervimycin B.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .


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


The molecule <smiles>OC=1C2=C(C(=CC=C2)O)C(=C(C1)O)O</smiles> <smiles>OC=1C2=C(C(=CC=C2)O)C(=C(C1)O)O</smiles> is A naphthalenetetrol that is naphthalene which is substituted by hydroxy groups at postions 1, 2, 4, and 8. Also known as naphthalene-1,3,4,5-tetrol.  It is also related to or classified as naphthohydroquinone  . It is also related to or classified as naphthalenetetrol .


The molecule <smiles>Cc1c(COC(=O)[C@@H]2[C@H](\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1</smiles> <smiles>Cc1c(COC(=O)[C@@H]2[C@H](\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1</smiles> is A carboxylic ester obtained by formal condensation of cis-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropanecarboxylic acid and [(2-methyl-1,1'-biphenyl)-3-yl]methanol. It has the role of pyrethroid ester insecticide . It has the role of pyrethroid ester acaricide . Its functional parent is cis-chrysanthemic acid . It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as cyclopropanecarboxylate ester .


The molecule <smiles>[O-]c1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc([O-])c2[O-])NC(=O)c2cccc([O-])c2[O-])c1[O-]</smiles> <smiles>[O-]c1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc([O-])c2[O-])NC(=O)c2cccc([O-])c2[O-])c1[O-]</smiles> is enterobactin(6-). It has the role of siderophore . It is also related to or classified as phenolate anion .


The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C4[C@@H](O)C[C@](CC4=C3O)(O)CC</smiles> <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C4[C@@H](O)C[C@](CC4=C3O)(O)CC</smiles> is gamma-Citromycinon. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C=4C(OC)=CC(OC)=C(OC)C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C=4C(OC)=CC(OC)=C(OC)C4)CO</smiles> is lmpk12050064. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[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=CC4=CC=CC=C43)[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-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-myristoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion, a lysophosphatidylethanolamine zwitterion 14:0 and a tetradecanoate ester. It is a tautomer of a 1-myristoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CC1=CN=CN1</smiles> is imidazole substituted at position 4 by a methyl group. It has a role as a carcinogenic agent and a reaction intermediate.


The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)[O-])CC(=O)N)NC(=O)[C@@H](CC(C)C)[NH2+]C)O)Cl)CO)O)O)(C)[NH3+])O</smiles> is an organic cation obtained by deprotonation of the carboxy group and protonation of the two amino functions of epivancomycin; major species at pH 7.3.


The molecule <smiles>C[C@@]12CC[C@H]([C@@H]1CC3=C(O2)[C@@H]4C[C@](C3=O)(CO4)O)[C@@](C)(CO)O</smiles> is a meroterpenoid found in Guignardia and Fusarium species and shown to exhibit inhibitory activity against Candida albicans growth. It has a role as an antifungal agent and a fungal metabolite. It is a meroterpenoid, a tertiary alcohol, a primary alcohol, an organic hydroxy compound, an organic heterotetracyclic compound, a triol and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CN[C@@]1(CCCCC1=O)c1ccccc1Cl</smiles> <smiles>CN[C@@]1(CCCCC1=O)c1ccccc1Cl</smiles> is the S- (more active) enantiomer of ketamine. It has the role of analgesic . It has the role of intravenous anaesthetic . It has the role of NMDA receptor antagonist . It is also related to or classified as ketamine  .


The molecule <smiles>Cc1cccc(C)n1</smiles> <smiles>Cc1cccc(C)n1</smiles> is A member of the class of  methylpyridines that is pyridine carrying methyl substituents at positions 2 and 6. It is also related to or classified as methylpyridines .


The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O</smiles> is a cardenolide glycoside that is lanatoside C with the acetoxy group replaced by a hydroxy group. It has a role as an anti-arrhythmia drug, a cardiotonic drug, a metabolite and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a 14beta-hydroxy steroid, a 12beta-hydroxy steroid, a cardenolide glycoside and a tetrasaccharide derivative.


The molecule <smiles>[NH3+][C@H]([C@H](O)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@H]([C@H](O)C([O-])=O)C([O-])=O</smiles> is A D-alpha-amino acid anion which is obtained from (3S)-3-hydroxy-D-aspartic acid by formal deprotonation of both carboxyl groups and protonation of the amino group.  It is also related to or classified as D-alpha-amino acid anion  . It is also related to or classified as dicarboxylic acid anion .


The molecule <smiles>C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of phenazine-1-carboxylic acid; major species at pH 7.3. It is a conjugate base of a phenazine-1-carboxylic acid.


The molecule <smiles>CCNC(=S)NNC1=C2C=C(C=CC2=NC1=O)[N+](=O)[O-]</smiles> <smiles>CCNC(=S)NNC1=C2C=C(C=CC2=NC1=O)[N+](=O)[O-]</smiles> is 1-ethyl-3-[(5-nitro-2-oxo-3-indolyl)amino]thiourea. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CN[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@H]([C@@]2(C=O)O)CO)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H]([C@H]3O)O)N=C(N)N)O)N=C(N)N)CO)O)O</smiles> is a streptomycin bearing an additional hydroxy substituent at the 5'-position (on the furanose ring) It derives from a streptomycin.


The molecule <smiles>CC(C)=CCc1c(O)ccc(C(=O)\C=C\c2ccc(O)cc2)c1O</smiles> <smiles>CC(C)=CCc1c(O)ccc(C(=O)\C=C\c2ccc(O)cc2)c1O</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4' and a prenyl group at position 3'. It has the role of metabolite . It has the role of antibacterial agent . It has the role of platelet aggregation inhibitor . Its functional parent is trans-chalcone . It is also related to or classified as chalcones  . It is also related to or classified as polyphenol .


The molecule <smiles>O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1NS([O-])(=O)=O</smiles> <smiles>O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1NS([O-])(=O)=O</smiles> is an organosulfate oxoanion that is a trianion arising from deprotonation of the O-sulfo, N-sulfo and carboxy groups of 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organosulfate oxoanion  . It is also related to or classified as organic sulfamate oxoanion  .


The molecule <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CC=1C=CC(=CC1)O)[O-]</smiles> <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CC=1C=CC(=CC1)O)[O-]</smiles> is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Tyr. Major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as peptide anion .


The molecule <smiles>CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl</smiles> is a member of the class of tetralins that is tetralin which is substituted at positions 1 and 4 by a methylamino and a 3,4-dichlorophenyl group, respectively (the S,S diastereoisomer). A selective serotonin-reuptake inhibitor (SSRI), it is administered orally as the hydrochloride salt as an antidepressant for the treatment of depression, obsessive-compulsive disorder, panic disorder and post-traumatic stress disorder. It has a role as an antidepressant and a serotonin uptake inhibitor. It is a member of tetralins, a secondary amino compound and a dichlorobenzene. It is a conjugate base of a sertraline(1+). It derives from a hydride of a tetralin.


The molecule <smiles>COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O</smiles> <smiles>COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O</smiles> is 2-decaprenyl-6-methoxy-1,4-benzoquinone. It has the role of human metabolite . It is also related to or classified as 2-methoxy-6-all-trans-polyprenyl-1,4-benzoquinone .


The molecule <smiles>C([C@H]([C@@H]([C@@H]([C@H](COP(=O)([O-])[O-])O)O)O)O)O</smiles> is dianion of D-galactitol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a galactitol 1-phosphate.


The molecule <smiles>O=C1ONC=NC1(OC(C(=O)O)C(C)C)CC(C)C</smiles> <smiles>O=C1ONC=NC1(OC(C(=O)O)C(C)C)CC(C)C</smiles> is Sclerotiorumin C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)CC2=CC(=CC(=O)O2)O)O</smiles> is a polyketide that is 4-hydroxypyran-2-one carrying an additional 4-(4-hydroxyphenyl)-2-oxobut-3-en-1-yl group at position 6; produced due to derailment from the canonical 2',4,4',6'-tetrahydroxychalcone-producing reaction pathway. It has a role as a plant metabolite. It is a member of 2-pyranones, a polyketide, an enone and a member of phenols.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> is 1-[(3R,9S,10S)-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]-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-]I(=O)(=O)=O.[Na+]</smiles> is an inorganic sodium salt having periodate as the counterion. It has a role as an oxidising agent. It contains a periodate.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)CCCCCCCCC(C)CCCCCCCC</smiles> is a phosphatidylinositol dimannoside having the phosphatidyl moiety (with acyl groups palmitoyl and tuberculostearoyl at the 1- and 2-positions respectively) at the 1-position, and with two single mannosyl residues at the 2- and 6-positions of the inositol ring. It derives from a hexadecanoic acid and a tuberculostearic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC</smiles> is a wax ester resulting from the formal condensation of the carboxy group of heptadecanoic acid with the hydroxy group of palmityl alcohol. It derives from a heptadecanoic acid and a hexadecan-1-ol.


The molecule <smiles>C/C/1=C/C(=O)[C@H]([C@H]([C@@H]2CC([C@H]2CC1)(C)C)CO)O</smiles> is a sesquiterpenoid based on the caryophyllene ring system. Isolated from the fungal fermentation broth of Chrysosporium pilosum, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a sesquiterpenoid, a carbobicyclic compound, a primary alcohol, a secondary alcohol, an enone and a secondary alpha-hydroxy ketone.


The molecule <smiles>N[C@@H](CC=C)C(O)=O</smiles> <smiles>N[C@@H](CC=C)C(O)=O</smiles> is the L-enantiomer of allylglycine. It is a GABA synthesis inhibitor. It has the role of EC 4.1.1.15 (glutamate decarboxylase) inhibitor . It has the role of convulsant . It is also related to or classified as allylglycine  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(O)=C3C(OC(CC3=O)C4=CC(O)=C(O)C=C4)=C2)C)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(O)=C3C(OC(CC3=O)C4=CC(O)=C(O)C=C4)=C2)C)CO</smiles> is 5,7,3',4'-Tetrahydroxy-6-C-methylflavanone 7-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C1C2=C(O)C(OC)=C(OC)C=3C2=C(C(O)=C(CC=C(C)C)C3C)C([C@@]1(O)CC(=O)C)=O</smiles> <smiles>O=C1C2=C(O)C(OC)=C(OC)C=3C2=C(C(O)=C(CC=C(C)C)C3C)C([C@@]1(O)CC(=O)C)=O</smiles> is Flaviphenalenone A. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon .


The molecule <smiles>O1C(C=2C(O)=CC(OC)=C(OC)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O</smiles> <smiles>O1C(C=2C(O)=CC(OC)=C(OC)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O</smiles> is 5,7,2'-Trihydroxy-3,6,4',5'-tetramethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a flavanone glycoside that is (-)-taxifolin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It is an alpha-L-rhamnoside, a member of 3'-hydroxyflavanones, a tetrahydroxyflavanone, a monosaccharide derivative, a flavanone glycoside and a member of 4'-hydroxyflavanones. It derives from a (-)-taxifolin. It is an enantiomer of an astilbin.


The molecule <smiles>OCP(O)([O-])=O</smiles> <smiles>OCP(O)([O-])=O</smiles> is an organophosphonate oxoanion that is the conjugate base of hydroxymethylphosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is also related to or classified as organophosphonate oxoanion .


The molecule <smiles>Cc1cccc(O)c1</smiles> <smiles>Cc1cccc(O)c1</smiles> is A cresol with the methyl substituent at position 3. It is a minor urinary metabolite of toluene. It has the role of human xenobiotic metabolite . It is also related to or classified as cresol  .


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a monosaccharide derivative that is trans-chalcone substituted by hydroxy groups at positions 4, 4' and 6 and a beta-D-glucopyranosyloxy group at position 2' respectively. It has a role as a plant metabolite and an antioxidant. It is a member of chalcones, a member of resorcinols, a beta-D-glucoside and a monosaccharide derivative. It derives from a trans-chalcone.


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]1OC[C@H]2O[C@@H]([C@H]([C@@H]2O)O)OC[C@H]3O[C@@H]([C@H]([C@@H]3O)O)O)O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)COP(O[C@H]5[C@H]([C@H]([C@@H]([C@H]([C@@H]5O)O)O)O)O)(=O)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@H]1OC[C@H]2O[C@@H]([C@H]([C@@H]2O)O)OC[C@H]3O[C@@H]([C@H]([C@@H]3O)O)O)O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)COP(O[C@H]5[C@H]([C@H]([C@@H]([C@H]([C@@H]5O)O)O)O)O)(=O)O)O)CO</smiles> is A tetrasaccharide derivative composed of four arabinofuranose residues in a beta(1->2), alpha(1->5) and alpha(1->5) linear sequence (with alpha-configuration at the reducing end), to the arabinofuranose residue at the non-reducing end is linked (3P->5) a 1D-myo-inositol 5-phosphate moiety. Its functional parent is myo-inositol . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>COC1=CC(O)=C2C(=O)C([O-])=C(OC2=C1)C1=CC(OC)=C(O)C=C1</smiles> <smiles>COC1=CC(O)=C2C(=O)C([O-])=C(OC2=C1)C1=CC(OC)=C(O)C=C1</smiles> is A flavonol oxoanion that is the conjugate base of rhamnacene resulting from the deprotonation of the 3-hydroxy group; Major species at pH.7.3. It is also related to or classified as flavonol oxoanion  .


The molecule <smiles>NC(Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O</smiles> <smiles>NC(Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O</smiles> is A tyrosine derivative where the phenolic hydrogen of tyrosine is substituted by 4-hydroxyphenyl. It is also related to or classified as phenols  . It is also related to or classified as tyrosine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>CC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-D-carnitine in which the acyl group specified is acetyl. It is also related to or classified as O-acetylcarnitine  . It is also related to or classified as O-acyl-D-carnitine  .


The molecule <smiles>Nc1ccccc1C(=O)CC(=O)C([O-])=O</smiles> <smiles>Nc1ccccc1C(=O)CC(=O)C([O-])=O</smiles> is the conjugate base of 4-(2-aminophenyl)-2,4-dioxobutanoic acid; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as dioxo monocarboxylic acid anion .


The molecule <smiles>CC1=C(C=C(O1)C(=O)OC)COC2=CC3=C(C=C2)OC(=C3C(=O)OCCOC)C</smiles> <smiles>CC1=C(C=C(O1)C(=O)OC)COC2=CC3=C(C=C2)OC(=C3C(=O)OCCOC)C</smiles> is 5-[(5-methoxycarbonyl-2-methyl-3-furanyl)methoxy]-2-methyl-3-benzofurancarboxylic acid 2-methoxyethyl ester. It is also related to or classified as 2-methoxyethyl ester  . It is also related to or classified as benzofurans .


The molecule <smiles>O=C(O)C1=CC=C(NC(=O)/C=C/C#CC#CC#C)C=C1</smiles> <smiles>O=C(O)C1=CC=C(NC(=O)/C=C/C#CC#CC#C)C=C1</smiles> is 2E-non-2-ene-4,6,8-triynoic acid p-aminobenzoic acid amide. It is also related to or classified as amidobenzoic acid .


The molecule <smiles>C(N)(=NO)NCCC[C@H](N)C(=O)O</smiles> <smiles>C(N)(=NO)NCCC[C@H](N)C(=O)O</smiles> is N(5)-[amino(hydroxyimino)methyl]-L-ornithine. It is also related to or classified as N(omega)-hydroxy-L-arginine  . It is also related to or classified as N(5)-[amino(hydroxyimino)methyl]ornithine  .


The molecule <smiles>CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\\OC)/C3=CSC(=N3)N)COC</smiles> is the 1-[(isopropoxycarbonyl)oxy]ethyl (proxetil) ester prodrug of cefpodoxime. After swallowing, hydrolysis of the ester group occurs in the intestinal epithelium, to release active cefpodoxime in the bloodstream. It is used to treat acute otitis media, pharyngitis, and sinusitis. It has a role as a prodrug and an antibacterial drug. It is a carboxylic ester, a cephalosporin and a carboxylic acid. It derives from a cefpodoxime and a 4-{((R)-2-Carboxy-3-methoxymethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-en-7-ylcarbamoyl)-[(Z)-methoxyimino]-methyl}-thiazol-2-yl-ammonium.


The molecule <smiles>O1C(C=2C(OC)=CC(OC)=C(OC)C2)=C(OC)C(=O)C=3C1=CC(OC)=C(OC)C3O</smiles> <smiles>O1C(C=2C(OC)=CC(OC)=C(OC)C2)=C(OC)C(=O)C=3C1=CC(OC)=C(OC)C3O</smiles> is 5-Hydroxy-3,6,7,2',4',5'-hexamethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[O-]C(=O)C(=O)Cc1cc(I)c([O-])c(I)c1</smiles> <smiles>[O-]C(=O)C(=O)Cc1cc(I)c([O-])c(I)c1</smiles> is the conjugate base of (3,5-diiodo-4-hydroxyphenyl)pyruvic acid; major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1</smiles> is an N-acyl-amino acid that is a form of the water-soluble vitamin B9. Its biologically active forms (tetrahydrofolate and others) are essential for nucleotide biosynthesis and homocysteine remethylation. It has the role of nutrient . It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is pteroic acid . It is a conjugate acid of folate(2-) . It is also related to or classified as folic acids  . It is also related to or classified as N-acyl-amino acid .


The molecule <smiles>O=C1C2=C(OC(=C1)C)C3=C(OC)C=C(OC)C=C3C(=C2O)C4=C(O)C=C(OC)C=5C4=CC=6OC(C)=CC(C6C5O)=O</smiles> <smiles>O=C1C2=C(OC(=C1)C)C3=C(OC)C=C(OC)C=C3C(=C2O)C4=C(O)C=C(OC)C=5C4=CC=6OC(C)=CC(C6C5O)=O</smiles> is Rubasperone D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC=C(C=C6)O)O</smiles> is a biflavonoid consisting of two molecules of afzelechin joined by a (4alpha->8) linkage. It has a role as a plant metabolite. It is a proanthocyanidin and a biflavonoid. It derives from an afzelechin.


The molecule <smiles>CC1=CC(=C(C(=C1)OC(=O)NC)C)C</smiles> is a carbamate ester that consists of 2,3,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb. It has a role as an agrochemical and an insecticide. It derives from a 2,3,5-trimethylphenol.


The molecule <smiles>S(=O)(O)(O)=O.[C@]12(N(C(=C(CS1)C[N+]3=CC=CC4=C3CCC4)C([O-])=O)C([C@H]2NC(=O)/C(/C5=CSC(=N5)N)=N\OC)=O)[H]</smiles> <smiles>S(=O)(O)(O)=O.[C@]12(N(C(=C(CS1)C[N+]3=CC=CC4=C3CCC4)C([O-])=O)C([C@H]2NC(=O)/C(/C5=CSC(=N5)N)=N\OC)=O)[H]</smiles> is cefpirome sulfate. Its functional parent is cefpirome . It is also related to or classified as azaheterocycle sulfate salt .


The molecule <smiles>Cl[Mo-3](Cl)(Cl)(Cl)(Cl)Cl</smiles> <smiles>Cl[Mo-3](Cl)(Cl)(Cl)(Cl)Cl</smiles> is hexachloromolybdate(3-). It is also related to or classified as molybdenum coordination entity , perchlorometallate anion .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A nucleotide conjugate consisting of CDP joined at the 1-position of 2,3-bis-O-(geranylgeranyl)-sn-glycerol via a diphosphate linkage. Its functional parent is CDP . Its functional parent is 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate . It is a conjugate acid of CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol(2-) . It is also related to or classified as nucleotide conjugate .


The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O</smiles> <smiles>C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of (+)-DCA-CL, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1</smiles> <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1</smiles> is A purine 2'-deoxyribonucleoside 5'-monophosphate having adenine as the nucleobase. It has the role of fundamental metabolite . It is a conjugate acid of 2'-deoxyadenosine 5'-monophosphate(2-) . It is also related to or classified as 2'-deoxyadenosine 5'-phosphate , purine 2'-deoxyribonucleoside 5'-monophosphate .


The molecule <smiles>N[C@@H](CCCNC(=N)NO)C(O)=O</smiles> <smiles>N[C@@H](CCCNC(=N)NO)C(O)=O</smiles> is N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine. It is also related to or classified as N(omega)-hydroxy-L-arginine  . It is also related to or classified as N(5)-[(hydroxyamino)(imino)methyl]ornithine  .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1[C@@H](CC[C@]23CO3)OC(=O)C)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.


The molecule <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)[C@H](O)C)O</smiles> <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)[C@H](O)C)O</smiles> is A dipeptide obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-threonnine. It has the role of human metabolite . It is a conjugate acid of L-gamma-Glu-L-Thr(1-) . It is also related to or classified as gamma-glutamylthreonine  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxo-(11Z)-eicosa-11-enoyl-CoA. It is a conjugate base of an (11Z)-3-oxoicosa-11-enoyl-CoA.


The molecule <smiles>CC(CCCCCC/C=C/C(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is trans-undec-2-enoic acid in which the 10-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a trans-undec-2-enoic acid.