The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCC/C=C\\C/C=C\\CCCCC</smiles> is a galactoglycerolipid that consists of 1,2-diacyl-sn-glycerol having (7Z,10Z)-hexadecadienoyl and linoleoyl as the acyl groups and a 6-O-(alpha-D-galactopyranosyl)-beta-D-galactopyranosyl residue attached at position 3. It has been found in Daphnia pulex and exhibits cytotoxic activity. It has a role as a Daphnia pulex metabolite and an antineoplastic agent. It is a galactoglycerolipid and a disaccharide derivative.


The molecule <smiles>CC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA oxoanion that results from the removal of all four protons from the phosphate groups of 4,8-dimethylnonanoyl-CoA. Major species at pH 7.3.  It is also related to or classified as medium-chain fatty acyl-CoA(4-)  . It is also related to or classified as multi-methyl-branched fatty acyl-CoA(4-) .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is dianion of UDP-N-acetyl-D-galactosamine arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C1CC(=CCCC(=CCC(CCC(=C1)C)C(C)=C)C)C</smiles> <smiles>C1CC(=CCCC(=CCC(CCC(=C1)C)C(C)=C)C)C</smiles> is diterpene produced by Amycolatopis arida. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC2=C(C=C1Cl)NC=C2C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6-chloro-L-tryptophan; major species at pH 7.3. It is a tautomer of a 6-chloro-L-tryptophan.


The molecule <smiles>C(\[C@H](CCCC(O)=O)O)=C\C=C\C=C\[C@@H](C/C=C\C=C\C(CC)=O)O</smiles> <smiles>C(\[C@H](CCCC(O)=O)O)=C\C=C\C=C\[C@@H](C/C=C\C=C\C(CC)=O)O</smiles> is A nonclassic icosanoid that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid carrying two hydroxy groups at positions 5 and 12 as well as an oxo group at position 18. It has the role of human xenobiotic metabolite . It is a conjugate acid of 18-oxoresolvin E1(1-) .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as enone  . It is also related to or classified as hydroxy polyunsaturated fatty acid , oxo fatty acid , nonclassic icosanoid .


The molecule <smiles>C[C@H](O)C(O)=O</smiles> <smiles>C[C@H](O)C(O)=O</smiles> is an optically active form of lactic acid having (S)-configuration. It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of (S)-lactate . It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid  . It is also related to or classified as 2-hydroxypropanoic acid  .


The molecule <smiles>C[C@H](O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O</smiles> <smiles>C[C@H](O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O</smiles> is A deoxyketohexose phosphate consisting of L-rhamnulose having a monophosphate group at the 1-position. It has the role of Escherichia coli metabolite . Its functional parent is L-rhamnulose . It is a conjugate acid of L-rhamnulose 1-phosphate(2-) . It is also related to or classified as deoxyketohexose phosphate .


The molecule <smiles>C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)C1=O</smiles> <smiles>C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)C1=O</smiles> is A GDP-hexose compound having 6-deoxy-L-xylo-hexopyranosyl-4-ulose as the hexose fragment. Its functional parent is GDP-L-fucose . It is also related to or classified as GDP-hexose  .


The molecule <smiles>C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O</smiles> is an anthocyanidin cation that is flavylium substituted at positions 3, 3', 4', 5 and 7 by hydroxy groups. It has a role as a metabolite, a neuroprotective agent and an antioxidant. It is a conjugate acid of a cyanidin(1-).


The molecule <smiles>C1C=2[C@@]([C@H](C1)C(C)C)(CC[C@]3(C(C2)=C(CCC3)C)C)C</smiles> <smiles>C1C=2[C@@]([C@H](C1)C(C)C)(CC[C@]3(C(C2)=C(CCC3)C)C)C</smiles> is guancastane diterpene from Candolleomyces candolleanus. It is also related to or classified as organic molecular entity .


The molecule <smiles>O(C(=O)C(CCCC)CC)CCOCCOCCOC(=O)C(CCCC)CC</smiles> <smiles>O(C(=O)C(CCCC)CC)CCOCCOCCOC(=O)C(CCCC)CC</smiles> is Triethylene glycol bis(2-ethylhexanoate). It is also related to or classified as fatty acid ester  .


The molecule <smiles>C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@H](O)C1=O</smiles> <smiles>C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@H](O)C1=O</smiles> is A GDP-sugar having 4-dehydro-6-deoxy-L-mannose as the sugar component. Its functional parent is GDP-L-mannose . It is also related to or classified as GDP-sugar  .


The molecule <smiles>C1=CC=CC=C1[C@@H](C)NC(C)=O</smiles> <smiles>C1=CC=CC=C1[C@@H](C)NC(C)=O</smiles> is an N-(1-phenylethyl)acetamide that has R configuration. Its functional parent is (1R)-1-phenylethanamine . It is also related to or classified as N-(1-phenylethyl)acetamide  .


The molecule <smiles>CCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of myristoleoyl-CoA; major species at pH 7.3. Its functional parent is myristoleic acid . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>C1CC(C2=C(C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N</smiles> is a member of the class of carbazoles that is 2,3,4,9-tetrahydro-1H-carbazole which is substituted at position 1 by an aminocarbohyl group and at position 6 by a chlorine. It is a member of carbazoles, a monocarboxylic acid amide and an organochlorine compound.


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> is S-(9Z,12Z,15Z-octadecatrienoyl)-4'-phosphopantetheine(2-). Its functional parent is alpha-linolenoyl-CoA(4-) . It is also related to or classified as S-acyl-4'-phosphopantetheine(2-)  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO[C@@H]5OC[C@@](O)([C@H]5O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO[C@@H]5OC[C@@](O)([C@H]5O)CO</smiles> is Genistein 7-O-apiosyl-(1->6)-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>[O-]C(=O)[C@@H]1CNCC[NH2+]1</smiles> <smiles>[O-]C(=O)[C@@H]1CNCC[NH2+]1</smiles> is zwitterionic form of (S)-piperazine-2-carboxylic acid having an anionic carboxy group and a protonated 1-amino group. It is a conjugate acid of (S)-piperazine-2-carboxylate . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C1=CC=CC=C1C(C)NC(C)=O</smiles> <smiles>C1=CC=CC=C1C(C)NC(C)=O</smiles> is A member of the class of acetamides resulting from the formal condensation of the amino group of 1-phenylethylamine with 1 mol eq. of acetic acid. Its functional parent is 1-phenylethylamine . It is also related to or classified as secondary carboxamide  . It is also related to or classified as acetamides .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO)C5OC(C(O)C(O)C5O)COC(=O)C=CC6=CC(O)=C(O)C=C6</smiles> <smiles>O(C1C(O)C(O)C(OC1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO)C5OC(C(O)C(O)C5O)COC(=O)C=CC6=CC(O)=C(O)C=C6</smiles> is ({6-[(4,5-dihydroxy-2-{[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-5H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)[3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]oxidanium. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C([C@@H](C(=O)[O-])N)[Se]</smiles> is a selenocysteinate(1-). It is a conjugate base of a L-selenocysteine. It is a conjugate acid of a L-selenocysteinate(2-). It is an enantiomer of a D-selenocysteinate(1-).


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of alpha-linolenoyl-CoA. It is also related to or classified as octadecatrienoyl-CoA(4-)  .


The molecule <smiles>OS(O)(=O)=O.CNc1ccc(O)cc1.CNc1ccc(O)cc1</smiles> <smiles>OS(O)(=O)=O.CNc1ccc(O)cc1.CNc1ccc(O)cc1</smiles> is the sulfate salt of 4-methylaminophenol. Its functional parent is 4-methylaminophenol . It is also related to or classified as organic sulfate salt .


The molecule <smiles>O[C@@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> <smiles>O[C@@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> is A gulonic acid derivative that is L-gulonic acid carrying a phosphate group at position 6. It is also related to or classified as gulonic acid derivative .


The molecule <smiles>[Na+].F[P-](F)(F)(F)(F)F</smiles> <smiles>[Na+].F[P-](F)(F)(F)(F)F</smiles> is an inorganic sodium salt having hexafluorophosphate(1-) as the counterion. It is an electrolyte used in sodium-ion batteries. It is also related to or classified as inorganic sodium salt .


The molecule <smiles>C(\[C@H](CCCC([O-])=O)O)=C\C=C\C=C\[C@@H](C\C=C/C=C/C(CC)=O)O</smiles> <smiles>C(\[C@H](CCCC([O-])=O)O)=C\C=C\C=C\[C@@H](C\C=C/C=C/C(CC)=O)O</smiles> is an icosanoid anion resulting from the removal of a proton from the carboxy group of 18-oxoresolvin E1; major species at pH 7.3. It has the role of human xenobiotic metabolite . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion , oxo fatty acid anion , icosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C1=CC=CC=C1[C@H](C)NC(C)=O</smiles> <smiles>C1=CC=CC=C1[C@H](C)NC(C)=O</smiles> is an N-(1-phenylethyl)acetamide that has S configuration. Its functional parent is (1S)-1-phenylethanamine . It is also related to or classified as N-(1-phenylethyl)acetamide  .


The molecule <smiles>CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C</smiles> <smiles>CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C</smiles> is pelitinib. It has the role of protein kinase inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as aminoquinoline  . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>CC1=CSC(=N1)NC(=O)C2=C(C3=CC=CC=C3N(C2=O)CC(C)C)O</smiles> is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-isobutyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-4-methyl-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline and a quinolone.


The molecule <smiles>O1C(=CC=C1[N+]([O-])=O)C(OC)=O</smiles> <smiles>O1C(=CC=C1[N+]([O-])=O)C(OC)=O</smiles> is Methyl 5-nitro-2-furoate. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C(C=1C(=CC(=CC1)OC=2C=CC(=CC2)Cl)C(F)(F)F)(CN3N=CN=C3)(C)O</smiles> <smiles>C(C=1C(=CC(=CC1)OC=2C=CC(=CC2)Cl)C(F)(F)F)(CN3N=CN=C3)(C)O</smiles> is an aromatic ether that is diphenyl ether substituted by a 2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propan-2-yl group at position 1, trifluoromethyl group at position 2 and a chloro group at position 4. It is also related to or classified as tertiary alcohol  . It is also related to or classified as aromatic ether , triazoles , monochlorobenzenes , (trifluoromethyl)benzenes .


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


The molecule <smiles>OC[C@H]1O[C@H](O)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is A partially-defined glycan that is alpha-D-galactopyranose in which the hydroxy group at position 2 has been glycosylated to give the corresponding D-glucopyranoside. It is also related to or classified as partially-defined glycan , glycosylgalactose .


The molecule <smiles>C1=CC=CC=C1[C@@H](C)[NH3+]</smiles> <smiles>C1=CC=CC=C1[C@@H](C)[NH3+]</smiles> is an ammonium ion resulting from the protonation of the amino group of (R)-1-phenylethanamine; major microspecies at pH 7.3. It is a conjugate acid of (1R)-1-phenylethanamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 36:2 in which the phosphatidyl acyl groups at positions 1 and 2 are both oleoyl. It is a 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine and a 1,2-di-octadecenoyl-sn-glycero-3-phosphocholine. It derives from an oleic acid. It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phosphocholine(1+).


The molecule <smiles>OC(CCCC=CCC=CCC=CCC=CCCCC(O)=O)C</smiles> <smiles>OC(CCCC=CCC=CCC=CCC=CCCCC(O)=O)C</smiles> is 19(R)-hete. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O</smiles> <smiles>OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O</smiles> is octaanion of preuroporphyrinogen arising from global deprotonation of the eight carboxy groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as linear tetrapyrrole anion .


The molecule <smiles>C1=CC=CC=C1[C@H](C)[NH3+]</smiles> <smiles>C1=CC=CC=C1[C@H](C)[NH3+]</smiles> is an ammonium ion resulting from the protonation of the amino group of (S)-1-phenylethanamine; major microspecies at pH 7.3. It is a conjugate acid of (1S)-1-phenylethanamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCCS(=N)(=O)CC[C@H](N)C(O)=O</smiles> <smiles>CCCCS(=N)(=O)CC[C@H](N)C(O)=O</smiles> is A 2-amino-4-(S-butylsulfonimidoyl)butanoic acid which has S-configuration. It is a inhibitor of gamma-glutamylcysteine synthetase and glutathione (GSH) biosynthesis and is capable of enhancing the apoptotic effects of several chemotherapeutic agents. It has the role of ferroptosis inducer . It has the role of EC 6.3.2.2 (glutamate--cysteine ligase) inhibitor . It is also related to or classified as 2-amino-4-(S-butylsulfonimidoyl)butanoic acid  .


The molecule <smiles>C1[C@@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)O)C(=O)O</smiles> is a 1,3-thiazolemonocarboxylic acid consisting of 3,5-dihydrothiophene-4-carboxylic acid having a 6-hydroxybenzothiazol-2-yl group at the 2-position. It has a role as a luciferin. It is a member of benzothiazoles, a 1,3-thiazolemonocarboxylic acid and an imidothioate. It is a conjugate acid of a Photinus luciferin(1-). It is an enantiomer of an ent-Photinus luciferin.


The molecule <smiles>c1cc2C=Cc3cccc(c1)c23</smiles> <smiles>c1cc2C=Cc3cccc(c1)c23</smiles> is A ortho- and peri-fused tricyclic hydrocarbon that occurs in coal tar. It is also related to or classified as ortho- and peri-fused polycyclic arene , acenaphthylenes , ortho- and peri-fused tricyclic hydrocarbon .


The molecule <smiles>C(=O)([C@@H](N)CCCCNCCC(O)=O)O</smiles> <smiles>C(=O)([C@@H](N)CCCCNCCC(O)=O)O</smiles> is n(6)-(2-Carboxyethyl)lysine with L configuration at the alpha carbon. It is also related to or classified as N(6)-(2-carboxyethyl)lysine  .


The molecule <smiles>CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c2ncn(C(C)C)c2n1</smiles> <smiles>CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c2ncn(C(C)C)c2n1</smiles> is purvalanol B. It has the role of protein kinase inhibitor . It is also related to or classified as purvalanol .


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])OS([O-])(=O)=O)[H])(CC[C@]4([H])[C@@H](CCC(NCC([O-])=O)=O)C)[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])OS([O-])(=O)=O)[H])(CC[C@]4([H])[C@@H](CCC(NCC([O-])=O)=O)C)[H])C)O)[H])C</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of glycocholic acid 7-sulfate; major species at pH 7.3. Its functional parent is glycocholate . It is also related to or classified as steroid sulfate oxoanion .


The molecule <smiles>C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O</smiles> <smiles>C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O</smiles> is dianion of L-fuculose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC(=CC(=C1)N=NC2=C(C=C(C=C2)N)N)N=NC3=C(C=C(C=C3)N)N</smiles> is a bis(azo) compound that is 1,1'-(1,3-phenylene)bis(diazene) in which both azene hydrogens are replaced by 2,4-diaminophenyl groups. A metachromatic dye which stains acid mucins yellow. It is also a constituent of Papanicolaou's EA solutions, used for cervical, and other smears. Its dihydrochloride salt is also a biological dye known as Bismark brown Y. It has a role as a fluorochrome and a histological dye. It is a bis(azo) compound, a member of azobenzenes, a tetramine and a substituted aniline.


The molecule <smiles>ClC(F)(F)C(F)(F)F</smiles> <smiles>ClC(F)(F)C(F)(F)F</smiles> is 1-Chloro-1,1,2,2,2-pentafluoroethane. It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O</smiles> is an organosulfonate oxoanion that is the conjugate base of taurocholic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite .  It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as cholanic acid conjugate anion .


The molecule <smiles>P(OC[C@@H](COCCCCCCCCCCCCCCCC)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(OCC[N+](C)(C)C)[O-]</smiles> <smiles>P(OC[C@@H](COCCCCCCCCCCCCCCCC)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A 1-O-alkyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine where the alkyl group is specified as hexadecyl. It is also related to or classified as 1-O-alkyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-36:4  .


The molecule <smiles>NC(CCCCNCCC(O)=O)C(O)=O</smiles> <smiles>NC(CCCCNCCC(O)=O)C(O)=O</smiles> is A lysine derivative in which the N(epsilon) of the amino acid carries a 2-carboxyethyl group. It is also related to or classified as lysine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)O)O</smiles> is a 3-hydroxy fatty acid that is hexacosanoic (cerotic) acid substituted at position 3 by a hydroxy group; a component of bacterial lipopolysaccharides. It is a 3-hydroxy monocarboxylic acid and a 3-hydroxy fatty acid. It derives from a hexacosanoic acid.


The molecule <smiles>NC1=NC=NC2=C1N=C(O)N2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>NC1=NC=NC2=C1N=C(O)N2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-triphosphate that is ATP carrying a hydroxy group at position 8. Its functional parent is ATP . It is also related to or classified as purine ribonucleoside 5'-triphosphate .


The molecule <smiles>COC(=O)[C@H]1[C@@H](C=CC2=C1C(=O)C3=C(C=C(C=C3O2)CO)O)O</smiles> is a member of the class of xanthones that is methyl (1S)-2,9-dihydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8, a hydroxymethyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite and an antioxidant. It is a member of xanthones, a member of phenols, an aromatic primary alcohol, a methyl ester and a secondary alcohol.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])OS([O-])(=O)=O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])OS([O-])(=O)=O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of chenodeoxycholic acid 7-sulfate; major species at pH 7.3. Its functional parent is chenodeoxycholate . It is also related to or classified as steroid sulfate oxoanion .


The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(O[C@@H]5O[C@H]([C@H](O)C(O)C5O)C)C(O)=C(O)C4)CO</smiles> <smiles>O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(O[C@@H]5O[C@H]([C@H](O)C(O)C5O)C)C(O)=C(O)C4)CO</smiles> is Myricetin 3-galactoside-3'-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1[C@@]2([C@@](C(CC1)(C)C)(CC[C@]3([C@]2(CC[C@@]4([C@@]3(CC=5C4=C(C=C(C5O)O)C(O)=O)[H])C)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@@](C(CC1)(C)C)(CC[C@]3([C@]2(CC[C@@]4([C@@]3(CC=5C4=C(C=C(C5O)O)C(O)=O)[H])C)[H])C)[H])C</smiles> is meroterpenoid from Scytonema sp. cyanobacteria. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCC(=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-(10Z-heptadecenoyl)-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)COC(=O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)COC(=O)C</smiles> is Limocitrin 7-(6''-acetylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[Li+].F[P-](F)(F)(F)(F)F</smiles> <smiles>[Li+].F[P-](F)(F)(F)(F)F</smiles> is an inorganic lithium salt having hexafluorophosphate(1-) as the counterion. It is an electrolyte used in lithium-ion batteries. It is also related to or classified as lithium salt .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> is A linear amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-glucosyl and N-acetyl-beta-D-galactosamine residues linked sequentially (2->6), (1->4) and (1->6). It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O</smiles> is an L-alanine derivative consisting of an N-acetyl-D-muramoyl group attached to L-alanine via an amide linkage. It is a glyco-amino acid and a L-alanine derivative. It is a conjugate acid of a N-acetyl-D-muramoyl-L-alaninate.


The molecule <smiles>C(O)C(=O)[C@@H](O)[C@@H](O)CO</smiles> <smiles>C(O)C(=O)[C@@H](O)[C@@H](O)CO</smiles> is L-ribulose. It has the role of Escherichia coli metabolite . It is also related to or classified as ribulose  .


The molecule <smiles>CC1(C)[C@H]2CC[C@]1(CS([O-])(=O)=O)C(=O)C2</smiles> <smiles>CC1(C)[C@H]2CC[C@]1(CS([O-])(=O)=O)C(=O)C2</smiles> is the R enantiomer of camphorsulfonate. It is also related to or classified as camphorsulfonate anion  .


The molecule <smiles>[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2</smiles> <smiles>[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2</smiles> is A hydrate that is the octahydrate form of disodium tetraborate.  It is also related to or classified as mineral  . It is also related to or classified as hydrate .


The molecule <smiles>[H][C@]1(CC[C@@H](C)[C@@]2([H])CC=C(C)C=C12)[C@@H](C)CCC=C(C)C</smiles> <smiles>[H][C@]1(CC[C@@H](C)[C@@]2([H])CC=C(C)C=C12)[C@@H](C)CCC=C(C)C</smiles> is A diterpene from Leucophyllum frutescens. It has the role of plant metabolite .  It is also related to or classified as diterpene  . It is also related to or classified as hexahydronaphthalenes , olefinic compound .


The molecule <smiles>COC1=C(C=C2C(=C1)[C@]34CCN5[C@]3(C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)O)OC</smiles> is a monoterpenoid indole alkaloid that is brucine in which the hydrogen at position 16 has been replaced by a hydroxy group. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a delta-lactam, a hemiaminal, a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound and an aromatic ether. It derives from a brucine.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])OS([O-])(=O)=O)[H])(CC[C@@]4([C@@H](CCC(NCCS(=O)(=O)[O-])=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])OS([O-])(=O)=O)[H])(CC[C@@]4([C@@H](CCC(NCCS(=O)(=O)[O-])=O)C)[H])[H])C)[H])C</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of taurochenodeoxycholic acid 7-sulfate; major species at pH 7.3. Its functional parent is taurochenodeoxycholate . It is also related to or classified as steroid sulfate oxoanion .


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


The molecule <smiles>C1(=CC2=C(C(=C1C(=O)C(=C)C=3C=CC=CC3O)OC)OCO2)OC</smiles> <smiles>C1(=CC2=C(C(=C1C(=O)C(=C)C=3C=CC=CC3O)OC)OCO2)OC</smiles> is A member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted at positions 5 by  a 2-(2-hydroxyphenyl)-3-oxoprop-1-en-3-yl group and at positions 4 and 6 by methoxy groups. A very rare type of isoflavonoid-related 1,2-diaryl-2-propenone found in Dysphania glomulifera (red crumbweed) and D. littoralis, the enone moiety is particularly reactive, undergoing ready Michael addition of water and methanol. Biliatresone has been found to cause extrahepatic biliary atresia (obliteration or discontinuity of the extrahepatic biliary system, resulting in obstruction to bile flow) in a zebrafish model. It has the role of toxin . It has the role of plant metabolite . It is also related to or classified as phenols  .   It is also related to or classified as enone  . It is also related to or classified as aromatic ether , benzodioxoles , aromatic ketone .


The molecule <smiles>COC(=O)[C@@H](N)CCCCN</smiles> <smiles>COC(=O)[C@@H](N)CCCCN</smiles> is the L-lysyl ester formed by conjugating L-lysine with methanol. It is also related to or classified as L-lysyl ester .


The molecule <smiles>C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C</smiles> is a microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl,L-arginyl, 2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. Produced by the cyanobacterium Microcystis aeruginosa, it is the most studied of the microcystins. It has a role as a bacterial metabolite, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, a xenobiotic and an environmental contaminant.


The molecule <smiles>OC(Cc1c[nH]c2ccccc12)C([O-])=O</smiles> <smiles>OC(Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is A 2-hydroxy carboxylate that is the conjugate base of 3-(indol-3-yl)lactic acid. It has the role of human metabolite . Its functional parent is lactate . It is also related to or classified as 2-hydroxy carboxylate  .


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@@H]([C@H]1OC)OC)O)NC([C@H](CCO)O)=O)C</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@@H]([C@H]1OC)OC)O)NC([C@H](CCO)O)=O)C</smiles> is an N-acyl-hexosamine that is the methyl alpha-glycoside of the terminal moiety, and presumed antigenic determinant, of the O-specific polysaccharide of Vibrio cholerae O:1, serotype Ogawa. It has the role of epitope . Its functional parent is alpha-D-mannose . It is also related to or classified as N-acyl-hexosamine  . It is also related to or classified as methyl mannoside .


The molecule <smiles>CC(=O)c1ccccc1</smiles> <smiles>CC(=O)c1ccccc1</smiles> is A methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group. It has the role of xenobiotic . It has the role of photosensitizing agent . It has the role of animal metabolite . It is also related to or classified as acetophenones .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino disaccharide consisting at the non-reducing end of a beta-D-galactosyl residue joined through a (1->3) glycosidic linkage to N-acetyl-6-O-sulfo-beta-D-galactose. It is also related to or classified as amino disaccharide , glucosamine oligosaccharide , oligosaccharide sulfate , carbohydrates and carbohydrate derivatives .


The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)[O-])O)O)O</smiles> is conjugate base of biochanin A 7-O-(6-O-malonyl-beta-D-glucoside). It is a 3-oxo monocarboxylic acid anion and a flavonoid oxoanion. It is a conjugate base of a biochanin A 7-O-(6-O-malonyl-beta-D-glucoside). It is a conjugate acid of a biochanin A 7-O-beta-D-glucoside 6''-O-malonate(2-).


The molecule <smiles>[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> <smiles>[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> is the calcium salt of D-gluconic acid. It has the role of nutraceutical . It is also related to or classified as calcium salt .


The molecule <smiles>O=C1[C@@H]([C@@H](CC1)CC(O)=O)C/C=C\CC</smiles> <smiles>O=C1[C@@H]([C@@H](CC1)CC(O)=O)C/C=C\CC</smiles> is (3S,7R)-iso-jasmonic acid. Its functional parent is jasmonic acid . It is also related to or classified as Jasmonate derivatives , oxo monocarboxylic acid .


The molecule <smiles>[C@@H](COCCCCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O</smiles> <smiles>[C@@H](COCCCCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O</smiles> is A 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as octadecyl. It is also related to or classified as 1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as organic molecular entity .


The molecule <smiles>[S+]12[Fe-]3[S+]4[Fe-]1[S+]1[Fe-]2[S+]3[Fe-]41</smiles> <smiles>[S+]12[Fe-]3[S+]4[Fe-]1[S+]1[Fe-]2[S+]3[Fe-]41</smiles> is an Fe4S4 iron-sulfur cluster in which each sulfur is attached to three of the iron atoms. It has the role of cofactor . It is also related to or classified as Fe4S4 iron-sulfur cluster .


The molecule <smiles>[Na+].[O-]C(=O)CS[Sb]1OC(=O)CS1</smiles> <smiles>[Na+].[O-]C(=O)CS[Sb]1OC(=O)CS1</smiles> is antimony sodium thioglycollate. It has the role of schistosomicide drug . It is also related to or classified as antimony molecular entity .


The molecule <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)OS([O-])(=O)=O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC([O-])=O)C)[H])[H])[H])C)[H])O</smiles> <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)OS([O-])(=O)=O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC([O-])=O)C)[H])[H])[H])C)[H])O</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of alpha-muricholic acid 7-sulfate; major species at pH 7.3. Its functional parent is alpha-muricholate . It is also related to or classified as steroid sulfate oxoanion .


The molecule <smiles>CCCCCCC(=O)O[C@H](COC(=O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a 1-hexanoyl-2-acyl-sn-glycero-3-phosphocholine in which the acyl group at position 2 is specified as heptanoyl. It is a phosphatidylcholine 13:0 and a 1-hexanoyl-2-acyl-sn-glycero-3-phosphocholine. It derives from a heptanoic acid and a hexanoic acid.


The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)C(O[C@@H]4CO)O)O[C@@H]([C@@H]2O)CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)C(O[C@@H]4CO)O)O[C@@H]([C@@H]2O)CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-Acetamido-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>CSCC[C@H](N)C([O-])=O</smiles> <smiles>CSCC[C@H](N)C([O-])=O</smiles> is the L-enantiomer of  methioninate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as methioninate  .


The molecule <smiles>N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H](C=C([C@H](O4)C)N)O)(O)=O)(O)=O)[C@H]([C@H]3O)O</smiles> <smiles>N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H](C=C([C@H](O4)C)N)O)(O)=O)(O)=O)[C@H]([C@H]3O)O</smiles> is A GDP-hexose having 4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose as the hexose fragment. It is a conjugate acid of GDP-4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose(2-) . It is also related to or classified as GDP-hexose  .


The molecule <smiles>CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc12</smiles> <smiles>CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc12</smiles> is 7-Chloro-1H-1,5-benzodiazepine-2,4(3H,5H)-dione in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group, whilst that attached to the other nitrogen is substituted by a phenyl group. It is used for the short-term management of acute anxiety and as an adjunct in the treatment of epilepsy in association with other antiepileptics. It has the role of anxiolytic drug . It has the role of anticonvulsant . It has the role of GABA modulator .  It is also related to or classified as organochlorine compound  . It is also related to or classified as 1,4-benzodiazepinone .


The molecule <smiles>CN(C)C(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl</smiles> is an N-alkylpiperazine that is N,N-dimethyl-N'-{trans-4-[2-(piperazin-1-yl)ethyl]cyclohexyl}urea substituted at position 4 on the piperazine ring by a 2,3-dichlorophenyl group. Used (as the hydrochloride salt) for treatment of schizophrenia and bipolar disorder. It has a role as a dopamine agonist, a second generation antipsychotic and a serotonergic antagonist. It is a member of ureas, a N-alkylpiperazine, a N-arylpiperazine and a dichlorobenzene. It is a conjugate base of a cariprazine(1+).


The molecule <smiles>O=C1N[C@](C(=O)O)([C@@H](O)[C@@H]2C=CCCC2)[C@]([C@H]1CCCCCC)(O)C</smiles> <smiles>O=C1N[C@](C(=O)O)([C@@H](O)[C@@H]2C=CCCC2)[C@]([C@H]1CCCCCC)(O)C</smiles> is Cinnabaramide E. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@]1(C=CC2=CC[C@H](N)C(=O)N12)C(=O)N[C@@H](CC(N)=O)C(O)=O</smiles> <smiles>[H][C@]1(C=CC2=CC[C@H](N)C(=O)N12)C(=O)N[C@@H](CC(N)=O)C(O)=O</smiles> is A member of the class of indolizines that is 3,5,6,7-tetrahydroindolizine which carries a 2-aminoacyl-4-amino-4-oxobutanoic acid, oxo, amino groups at positions 3S, 5 and 6S, respectively. It is a ribosomally encoded and post-translationally modified peptide natural product found in several species of the Pantoea genus and derived from a Glu-Glu-Asn precursor peptide. It has the role of EC 2.6.1.11 (acetylornithine transaminase) inhibitor . It has the role of antibacterial agent . It has the role of bacterial metabolite . It is also related to or classified as primary carboxamide  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as monocarboxylic acid , indolizines , primary amino compound .


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is lanostane. It is also related to or classified as triterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H](C=C([C@H](O4)C)N)O)([O-])=O)([O-])=O)[C@H]([C@H]3O)O</smiles> <smiles>N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H](C=C([C@H](O4)C)N)O)([O-])=O)([O-])=O)[C@H]([C@H]3O)O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C</smiles> is an androstanoid that is androst-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It is a naturally occurring steroid hormone produced by the adrenal glands. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a 3beta-hydroxy-Delta(5)-steroid.


The molecule <smiles>O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1OP(O)(O)=O</smiles> <smiles>O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1OP(O)(O)=O</smiles> is A myo-inositol trisphosphate having the three phosphate groups at the 3-, 4-, and 6-positions. Its functional parent is myo-inositol . It is a conjugate acid of 1D-myo-inositol 3,4,6-trisphosphate(6-) . It is also related to or classified as myo-inositol trisphosphate .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA(4-).


The molecule <smiles>CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C</smiles> <smiles>CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C</smiles> is an organic cation that is phenothiazin-5-ium substituted by dimethylamino groups at positions 3 and 7. The chloride salt is the histological dye 'methylene blue'. It is a conjugate acid of 3,7-bis(dimethylamino)phenothiazine . It is also related to or classified as organic cation .


The molecule <smiles>C[C@H](CCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12</smiles> <smiles>C[C@H](CCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12</smiles> is A 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (5R)-5-hydroxyhexanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is ascr#12 . Its functional parent is (5R)-5-hydroxyhexanoic acid . It is a conjugate acid of icas#12(1-) . It is also related to or classified as monocarboxylic acid , 4-O-(1H-indol-3-ylcarbonyl)ascaroside , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>[H][C@]12C[C@]3(O)[C@]([H])([C@H]1OC)[C@@]1(C[C@@H]2OC)OCO[C@@]11[C@@H](OC(C)=O)[C@]2([H])[C@@]4(C)CC[C@H](OC)[C@@]32C1N(CC)C4</smiles> <smiles>[H][C@]12C[C@]3(O)[C@]([H])([C@H]1OC)[C@@]1(C[C@@H]2OC)OCO[C@@]11[C@@H](OC(C)=O)[C@]2([H])[C@@]4(C)CC[C@H](OC)[C@@]32C1N(CC)C4</smiles> is deltaline.  It is also related to or classified as tertiary alcohol  . It is also related to or classified as acetate ester  . It is also related to or classified as diterpene alkaloid , tertiary amino compound , organic polycyclic compound , cyclic acetal .


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)O)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a linear tetrasaccharide consisting of two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), joined by sequential (1->3), (1->3) and (1->3) linkages.


The molecule <smiles>NCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> <smiles>NCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A primary amide formed between lactobionic acid and hexane-1,6-diamine. Its functional parent is lactobionic acid . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as glycosylglucose derivative .


The molecule <smiles>C[C@@](N)(C(O)=O)c1ccc(cc1)C(O)=O</smiles> <smiles>C[C@@](N)(C(O)=O)c1ccc(cc1)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is alanine in which the alpha-hydrogen is replaced by a 4-carboxyphenyl group (the S-enantiomer). It is a non-selective group I/group II metabotropic glutamate receptor (mGluR) antagonist. It has the role of metabotropic glutamate receptor antagonist . It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>[C@](C=1C(=CC(=CC1)OC=2C=CC(=CC2)Cl)C(F)(F)F)(CN3N=CN=C3)(C)O</smiles> <smiles>[C@](C=1C(=CC(=CC1)OC=2C=CC(=CC2)Cl)C(F)(F)F)(CN3N=CN=C3)(C)O</smiles> is A 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-ol that is the (S)-enantiomer of mefentrifluconazole. It is also related to or classified as 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-ol  .


The molecule <smiles>O.O.O.O.O.O.O.[Na+].[Na+].[O-][N+](=O)c1ccc(cc1)-c1ccc(\C=N\N2CC(=O)[N-]C2=O)o1.[O-][N+](=O)c1ccc(cc1)-c1ccc(\C=N\N2CC(=O)[N-]C2=O)o1</smiles> <smiles>O.O.O.O.O.O.O.[Na+].[Na+].[O-][N+](=O)c1ccc(cc1)-c1ccc(\C=N\N2CC(=O)[N-]C2=O)o1.[O-][N+](=O)c1ccc(cc1)-c1ccc(\C=N\N2CC(=O)[N-]C2=O)o1</smiles> is A hydrate which is the hemiheptahydrate of anhydrous dantrolene sodium. It has the role of muscle relaxant . It is also related to or classified as hydrate .


The molecule <smiles>O1C(C(OC1C2=CC(OC)=C(O)C=C2)C)C</smiles> <smiles>O1C(C(OC1C2=CC(OC)=C(O)C=C2)C)C</smiles> is Vanillin 1,2-butylene glycol acetal. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.[Cl-].[Cl-].[Ru+2]</smiles> is a ruthenium coordination entity consisting of ruthenium(II) chloride bound to three 2,2'-bipyridine units. It has a role as a fluorochrome. It is an organic chloride salt and a ruthenium coordination entity. It contains a 2,2'-bipyridine and a tris(2,2'-bipyridine)ruthenium(II).


The molecule <smiles>[C@@](C=1C(=CC(=CC1)OC=2C=CC(=CC2)Cl)C(F)(F)F)(CN3N=CN=C3)(C)O</smiles> <smiles>[C@@](C=1C(=CC(=CC1)OC=2C=CC(=CC2)Cl)C(F)(F)F)(CN3N=CN=C3)(C)O</smiles> is A 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-ol that is the (R)-enantiomer of mefentrifluconazole. It is also related to or classified as 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-ol  .


The molecule <smiles>CC1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2c(C)c1F)C1CC1</smiles> <smiles>CC1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2c(C)c1F)C1CC1</smiles> is Grepafloxacin. It is also related to or classified as quinolines , quinolone antibiotic , fluoroquinolone antibiotic .


The molecule <smiles>CC(C)C[C@H](N)C(N)=O</smiles> <smiles>CC(C)C[C@H](N)C(N)=O</smiles> is an amino acid amide that is L-leucine in which the carboxy OH group is replaced by NH2. It is also related to or classified as amino acid amide , L-leucine derivative .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)OP(=O)(O)O</smiles> is the alpha-anomer of D-mannose 6-phosphate. It has a role as an epitope. It derives from a beta-D-mannose. It is a conjugate acid of an alpha-D-mannose 6-phosphate(2-).


The molecule <smiles>O(C=1C=2N(C(=O)C=C3C2N(C=4C3=CC=CC4)C(=O)C1O)C)C</smiles> <smiles>O(C=1C=2N(C(=O)C=C3C2N(C=4C3=CC=CC4)C(=O)C1O)C)C</smiles> is 5-Hydroxy-4-methoxy-3-methyl-2,6-canthinedione. It is also related to or classified as alkaloid  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H](CC([C@H](O4)C)=[NH2+])O)([O-])=O)([O-])=O)[C@H]([C@H]3O)O</smiles> <smiles>N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H](CC([C@H](O4)C)=[NH2+])O)([O-])=O)([O-])=O)[C@H]([C@H]3O)O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-(2S,3S,6R)-3-hydroxy-5-imino-6-methyloxane; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1</smiles> <smiles>CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1</smiles> is A cyclopropanecarboxylate ester obtained by formal condensation between 3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It is the active insecticide of the proinsecticide tralomethrin. It has the role of antifeedant . It has the role of agrochemical . It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor . It has the role of calcium channel agonist . It has the role of pyrethroid ester insecticide . Its functional parent is cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid . It is also related to or classified as nitrile  .  It is also related to or classified as organobromine compound  . It is also related to or classified as aromatic ether , cyclopropanecarboxylate ester .


The molecule <smiles>S([C@@H]([C@@H](O)CCCCC)/C=C/[C@@H](O)C/C=C\C/C=C\CCCC(O)=O)C[C@H](N)C(=O)NCC(O)=O</smiles> <smiles>S([C@@H]([C@@H](O)CCCCC)/C=C/[C@@H](O)C/C=C\C/C=C\CCCC(O)=O)C[C@H](N)C(=O)NCC(O)=O</smiles> is 14,15-HxA3-D(11S). It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCO</smiles> is a long-chain fatty alcohol that is heptadecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It has a role as a plant metabolite. It is a long-chain primary fatty alcohol and a primary alcohol.


The molecule <smiles>O(CC1=CC=CC=C1)C(=O)CC2=CC=CC=C2</smiles> <smiles>O(CC1=CC=CC=C1)C(=O)CC2=CC=CC=C2</smiles> is Phenylmethyl benzeneacetate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C([C@@H](C(O)=O)N)[SeH]</smiles> <smiles>C([C@@H](C(O)=O)N)[SeH]</smiles> is the L-enantiomer of selenocysteine. It has the role of human metabolite . It is a conjugate acid of L-selenocysteinate(1-) . It is also related to or classified as L-alpha-amino acid  .   It is also related to or classified as selenocysteine  . It is also related to or classified as proteinogenic amino acid , L-alanine derivative .


The molecule <smiles>[Ca++].CC([O-])=O.CC([O-])=O</smiles> <smiles>[Ca++].CC([O-])=O.CC([O-])=O</smiles> is the calcium salt of acetic acid. It is used, commonly as a hydrate, to treat hyperphosphataemia (excess phosphate in the blood) in patients with kidney disease: the calcium ion combines with dietary phosphate to form (insoluble) calcium phosphate, which is excreted in the faeces. It has the role of chelator . It is also related to or classified as calcium salt .


The molecule <smiles>CC(=O)N[C@@H](CCS(=N)(=O)C)C(=O)O</smiles> is an N-acyl-L-alpha-amino acid that is L-methionine sulfoximine in which a hydrogen attached to the nitrogen is replaced by an acetyl group. It is a N-acetyl-L-amino acid, a L-methionine derivative, a N-acyl-L-alpha-amino acid and a sulfoximide. It is a conjugate acid of a N-acetyl-L-methionine sulfoximine(1-).


The molecule <smiles>OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O</smiles> <smiles>OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O</smiles> is the pyranose form of L-glucuronic acid. It is also related to or classified as L-glucuronic acid .


The molecule <smiles>COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1</smiles> <smiles>COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1</smiles> is A quinazoline that is 7-[(1-methylpiperidin-4-yl)methoxy]quinazoline bearing additional methoxy and 4-bromo-2-fluorophenylamino substituents at positions 6 and 4 respectively. Used for the treatment of symptomatic or progressive medullary thyroid cancer in patients with unresectable locally advanced or metastatic disease. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor .  It is also related to or classified as secondary amine  .  It is also related to or classified as organobromine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as piperidines , aromatic ether , quinazolines .


The molecule <smiles>CSCCC(C(=O)O)[NH3+]</smiles> is a sulfur-containing amino-acid anion that is the conjugate acid of methionine, arising from protonation of the amino group. It is a conjugate acid of a methionine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A nineteen carbon straight-chain fatty acid anion. Major species at pH 7.3. It has the role of fungal metabolite .  It is also related to or classified as fatty acid anion 19:0  . It is also related to or classified as straight-chain saturated fatty acid anion .


The molecule <smiles>C(C(CP([O-])=O)C([O-])=O)(C([O-])=O)O</smiles> <smiles>C(C(CP([O-])=O)C([O-])=O)(C([O-])=O)O</smiles> is A dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino groups of phosphinomethylisomalic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid anion .


The molecule <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is A macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups.. Its functional parent is tylactone . It is also related to or classified as aldehyde  .   It is also related to or classified as enone  . It is also related to or classified as leucomycin , macrolide antibiotic , disaccharide derivative , monosaccharide derivative .


The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C(CC[C@H]5O)C(=O)N)[C@@H]([C@@H]4O)O)(=O)O)(=O)O)[C@H]([C@H]3O)O</smiles> <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C(CC[C@H]5O)C(=O)N)[C@@H]([C@@H]4O)O)(=O)O)(=O)O)[C@H]([C@H]3O)O</smiles> is A tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 5,6-double bond in the nicotinyl ring of NADH, with the hydroxy group located at position 6, having (R)-configuration. Its functional parent is NADH . It is a conjugate acid of (R)-NADHX(2-) .  It is also related to or classified as hemiaminal  . It is also related to or classified as tetrahydronicotinamide adenine dinucleotide .


The molecule <smiles>[Na]OC#N</smiles> <smiles>[Na]OC#N</smiles> is sodium cyanate. It is also related to or classified as cyanate salt , one-carbon compound .


The molecule <smiles>C([C@@H]([C@@H]1C(=C(C(=O)O1)O)[O-])O)O.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ascorbic acid by a sodium ion. It has a role as a water-soluble vitamin, a vitamin C, a food antioxidant, a flour treatment agent, a coenzyme, a plant metabolite, a human metabolite, a Daphnia magna metabolite and a reducing agent. It contains a L-ascorbate.


The molecule <smiles>C[C@@H](O)[C@@H](N)C(O)=O</smiles> <smiles>C[C@@H](O)[C@@H](N)C(O)=O</smiles> is the D-enantiomer of  allothreonine. It occurs as a component of peptido-lipids in certain bacteria. It has the role of bacterial metabolite . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as allothreonine  .


The molecule <smiles>[K]OC#N</smiles> <smiles>[K]OC#N</smiles> is potassium cyanate. It has the role of herbicide . It is also related to or classified as cyanate salt , one-carbon compound .


The molecule <smiles>[H][C@]12[C@@H]3CC[C@@]4(C)[C@H](O)C[C@@H](O)[C@H](C)[C@@]34C[C@@]1(C)CCC2(C)C</smiles> <smiles>[H][C@]12[C@@H]3CC[C@@]4(C)[C@H](O)C[C@@H](O)[C@H](C)[C@@]34C[C@@]1(C)CCC2(C)C</smiles> is A diterpenoid with formula C20H34O2. It is isolated from Penicillium cyclopium and exhibits potent conidiation inducing activity. It has the role of Penicillium metabolite .  It is also related to or classified as diol  . It is also related to or classified as diterpenoid  . It is also related to or classified as secondary alcohol  . It is also related to or classified as carbotetracyclic compound .


The molecule <smiles>CC1(C)[C@H]2CC[C@]1(CS(O)(=O)=O)C(=O)C2</smiles> <smiles>CC1(C)[C@H]2CC[C@]1(CS(O)(=O)=O)C(=O)C2</smiles> is the R enantiomer of camphorsulfonic acid. It is a conjugate acid of (R)-camphorsulfonate . It is also related to or classified as camphorsulfonic acid  .


The molecule <smiles>[C@@H]1([C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)O)[H])C)O</smiles> <smiles>[C@@H]1([C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)O)[H])C)O</smiles> is A cholanic acid anion, that is the conjugate base of 1beta-hydroxydeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as cholanic acid anion .


The molecule <smiles>c1cccc2ccccccc2cc1</smiles> <smiles>c1cccc2ccccccc2cc1</smiles> is octalene. It is also related to or classified as ortho-fused bicyclic hydrocarbon , mancude carbobicyclic parent .


The molecule <smiles>C([C@H]([C@H]([C@@H](C=O)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianion of D-arabinose 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It has a role as an Escherichia coli metabolite. It is a conjugate base of an aldehydo-D-arabinose 5-phosphate.


The molecule <smiles>OCCc1c[nH]c2ccccc12</smiles> <smiles>OCCc1c[nH]c2ccccc12</smiles> is an indolyl alcohol that is ethanol substituted by a 1H-indol-3-yl group at position 2. It has the role of auxin . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It is also related to or classified as indolyl alcohol .


The molecule <smiles>C(C(CP(O)=O)C(O)=O)(C(O)=O)O</smiles> <smiles>C(C(CP(O)=O)C(O)=O)(C(O)=O)O</smiles> is A 2-hydroxydicarboxylic acid that is 2-hydroxy-3-methylbutanedioic acid in which one of the methyl hydrogens is replaced by a phosphino group. It has the role of bacterial metabolite . It is a conjugate acid of phosphinomethylisomalate(3-) . It is also related to or classified as phosphinic acids , 2-hydroxydicarboxylic acid .


The molecule <smiles>CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C</smiles> <smiles>CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C</smiles> is A carbamate ester that is terbutaline in which both of the phenolic hydroxy groups have been protected as the corresponding N,N-dimethylcarbamates. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline. It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It has the role of sympathomimetic agent . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of anti-asthmatic drug . It has the role of prodrug . It has the role of tocolytic agent . Its functional parent is terbutaline . It is also related to or classified as carbamate ester , phenylethanolamines .


The molecule <smiles>[NH3+][C@@H](CSSS)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CSSS)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion that results from the transfer of a proton from the carboxylic acid group to the amino group of 3-trisulfanyl-L-alanine; Major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>N1C(N2[C@@]3([C@]([C@@H]1COC(N)=O)(NC(N3)=[NH2+])[H])[C@H](CC2)O)=[NH2+]</smiles> <smiles>N1C(N2[C@@]3([C@]([C@@H]1COC(N)=O)(NC(N3)=[NH2+])[H])[C@H](CC2)O)=[NH2+]</smiles> is an iminium ion resulting from the protonation of the two imine groups of beta-saxitoxinol; major microspecies at pH 7.3.  It is also related to or classified as alkaloid  . It is also related to or classified as pyrrolopurine , guanidines , iminium ion .


The molecule <smiles>O=C(OC1=C(OC(=O)C[C@@H](O)C)C(=C(OC(=O)C[C@@H](OC(=O)C)C)C(=C1C2=CC=C(O)C=C2)OC(=O)C[C@@H](O)C)C3=CC=C(O)C=C3)C[C@@H](OC(=O)C)C</smiles> <smiles>O=C(OC1=C(OC(=O)C[C@@H](O)C)C(=C(OC(=O)C[C@@H](OC(=O)C)C)C(=C1C2=CC=C(O)C=C2)OC(=O)C[C@@H](O)C)C3=CC=C(O)C=C3)C[C@@H](OC(=O)C)C</smiles> is Curtisian F. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCSC(N)=N)c3ccccc23)c2ccccc12</smiles> <smiles>Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCSC(N)=N)c3ccccc23)c2ccccc12</smiles> is Ro 31-8220. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor . Its functional parent is maleimide . It is also related to or classified as indoles , imidothiocarbamic ester , maleimides .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)O</smiles> is a very long-chain omega-6 fatty acid that is octacosanoic acid having five double bonds located at positions 10, 13, 16, 19 and 22 (the 10Z,13Z,16Z,19Z,22Z-isomer). It is an omega-6 fatty acid and an octacosapentaenoic acid. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoate.


The molecule <smiles>N1C(N2[C@@]3([C@]([C@@H]1COC(N)=O)(NC(N3)=[NH2+])[H])[C@H]([C@H](C2)O)O)=[NH2+]</smiles> <smiles>N1C(N2[C@@]3([C@]([C@@H]1COC(N)=O)(NC(N3)=[NH2+])[H])[C@H]([C@H](C2)O)O)=[NH2+]</smiles> is an iminium ion resulting from the protonation of the two imine groups of 11-beta-hydroxy-beta-saxitoxinol; major microspecies at pH 7.3.  It is also related to or classified as alkaloid  . It is also related to or classified as pyrrolopurine , guanidines , iminium ion .


The molecule <smiles>C(\CCCCCCCC(=O)N[C@H](C([O-])=O)CCC(=O)[O-])=C\CCCCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)N[C@H](C([O-])=O)CCC(=O)[O-])=C\CCCCCCCC</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy groups of N-oleoyl-L-glutamic acid. The major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC=CC=C4)C(OC)=C(OC)C2)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC=CC=C4)C(OC)=C(OC)C2)CO</smiles> is 5-Hydroxy-7,8-dimethoxyflavone 5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O(C1=CC=C(C=C1)C)C(=O)CC2=CC=CC=C2</smiles> <smiles>O(C1=CC=C(C=C1)C)C(=O)CC2=CC=CC=C2</smiles> is p-Tolyl phenylacetate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C[C@H](CC/C=C(\\C)/CCC(C)C(=C)C)/C=C/[C@@](C)(CC/C=C(\\C)/CCC=C(C)C)C=C</smiles> is a triterpenoid obtained by methylation at position 20 of C30-botryococcene with concomitant double bond migration from position 20 to position 21. It has a role as a metabolite. It derives from a C30 botryococcene.


The molecule <smiles>O(C1=C(OC)C=C(OC)C=C1OC)C(=O)C</smiles> <smiles>O(C1=C(OC)C=C(OC)C=C1OC)C(=O)C</smiles> is 2,4,6-Trimethoxyphenyl acetate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>COc1ccc(cc1)C(O)=O</smiles> <smiles>COc1ccc(cc1)C(O)=O</smiles> is A methoxybenzoic acid substituted with a methoxy group at position C-4. It has the role of plant metabolite . Its functional parent is benzoic acid . It is a conjugate acid of 4-methoxybenzoate . It is also related to or classified as methoxybenzoic acid .


The molecule <smiles>CC1(C)[C@@H]2CC[C@@]1(CS(O)(=O)=O)C(=O)C2</smiles> <smiles>CC1(C)[C@@H]2CC[C@@]1(CS(O)(=O)=O)C(=O)C2</smiles> is the S enantiomer of camphorsulfonic acid. It is a conjugate acid of (S)-camphorsulfonate . It is also related to or classified as camphorsulfonic acid  .


The molecule <smiles>C(/C(=C/P([O-])=O)/C([O-])=O)C([O-])=O</smiles> <smiles>C(/C(=C/P([O-])=O)/C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino groups of 2-(phosphinomethylidene)butanedioic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid anion .


The molecule <smiles>C(\CCCCCCCC(=O)N[C@H](C([O-])=O)[C@H](CC)C)=C\CCCCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)N[C@H](C([O-])=O)[C@H](CC)C)=C\CCCCCCCC</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-isoleucine. The major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-isoleucine(1-)  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1</smiles> <smiles>CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1</smiles> is aminopurvalanol. It has the role of protein kinase inhibitor . It is also related to or classified as purvalanol , monochlorobenzenes .


The molecule <smiles>CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O</smiles> is a penicillin compound having a 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido] side-chain. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a flucloxacillin(1-).


The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C(O)=C3C(OC(=CC3=O)C4=CC=CC=C4)=CC2OC)C)C5OC(C(O)C(O)C5O)C</smiles> <smiles>O(C1C(O)C(O)C(OC1OC=2C(O)=C3C(OC(=CC3=O)C4=CC=CC=C4)=CC2OC)C)C5OC(C(O)C(O)C5O)C</smiles> is 6-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C(CCC=C(C)C)(C=CC2=C1C=3C(N(C2=O)C)=CC=CC3)C</smiles> <smiles>O1C(CCC=C(C)C)(C=CC2=C1C=3C(N(C2=O)C)=CC=CC3)C</smiles> is Zanthosimuline. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>O(C(C[N+](C)(C)C)CC([O-])=O)C(CCCCCCCCC)=O</smiles> <smiles>O(C(C[N+](C)(C)C)CC([O-])=O)C(CCCCCCCCC)=O</smiles> is an O-acylcarnitine compound having decanoyl as the acyl substituent. It has the role of human urinary metabolite .  It is also related to or classified as decanoate ester  . It is also related to or classified as O-acylcarnitine .


The molecule <smiles>C[N+](C)(C)O</smiles> <smiles>C[N+](C)(C)O</smiles> is A methylated tertiary amine that is  trimethylammonium in which the hydrogen attached to the nitrogen is replaced by a hydroxy group. Its functional parent is trimethylammonium . It is a conjugate acid of trimethylamine N-oxide . It is also related to or classified as methylated tertiary amine  . It is also related to or classified as organic hydroxy compound .


The molecule <smiles>C(/C(=C/P(O)=O)/C(O)=O)C(O)=O</smiles> <smiles>C(/C(=C/P(O)=O)/C(O)=O)C(O)=O</smiles> is A dicarboxylic acid that is succinic acid substituted at position 2 by a phosphinomethylidene group. Its functional parent is succinic acid . It is a conjugate acid of 2-(phosphinatomethylidene)succinate(3-) . It is also related to or classified as phosphinic acids , dicarboxylic acid .


The molecule <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC([O-])=O)C)[H])[H])[H])C)[H])O</smiles> <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC([O-])=O)C)[H])[H])[H])C)[H])O</smiles> is A bile acid anion resulting from deprotonation of the carboxy group of beta-muricholic acid (i.e. the conjugate base of beta-muricholic acid). It is the major species at pH 7.3. It is also related to or classified as bile acid anion .


The molecule <smiles>CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C(=C4)[C@H]5CC(=O)C6=C(O5)C=C(C=C6)O)O)O</smiles> is a member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and trihydroxyflavanone moieties at positions 5'', 4'' and 3'' respectively (the 2R,3''R,4''R,5''S stereoisomer). Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a trihydroxyflavanone, a polyphenol, an aromatic ketone and a member of 4'-hydroxyflavanones.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(OC)C(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(OC)C(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)CO</smiles> is Quercetin 3,3'-dimethyl ether 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@](COC(CCCCCCCCCCCCCCCCCC)=O)(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)([H])COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> <smiles>[C@](COC(CCCCCCCCCCCCCCCCCC)=O)(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)([H])COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is 1-nonadecanoyl-2-linoleoyl-sn-glycero-3-phosphocholine. Its functional parent is nonadecanoate . It is also related to or classified as 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine betaine  .


The molecule <smiles>C1(=C(C(=CC(=C1)O)O)C([O-])=O)/C=C/CCCC(=O)CCC[C@@H](O)C</smiles> <smiles>C1(=C(C(=CC(=C1)O)O)C([O-])=O)/C=C/CCCC(=O)CCC[C@@H](O)C</smiles> is major microspecies at pH 7.3. Its functional parent is zearalenone . It is also related to or classified as resorcinols .


The molecule <smiles>CC[C@@H](O)[C@H](C)C(O)=O</smiles> <smiles>CC[C@@H](O)[C@H](C)C(O)=O</smiles> is A diketide with a pentanoic acid structure substituted at the alpha and beta positions by methyl and hydroxy groups respectively. It is also related to or classified as hydroxy fatty acid , 3-hydroxy monocarboxylic acid , diketide .


The molecule <smiles>[C@@H]1([C@H](/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)[C@@]1(CC/C=C(/CCC=C(C)C)\C)C)COP(O)(O)=O</smiles> <smiles>[C@@H]1([C@H](/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)[C@@]1(CC/C=C(/CCC=C(C)C)\C)C)COP(O)(O)=O</smiles> is A triterpenyl phosphate that is presqualene in which the hydroxy hydrogen has been replaced by a monophosphate group. Its functional parent is presqualene alcohol . It is a conjugate acid of presqualene monophosphate(2-) . It is also related to or classified as triterpenoid  . It is also related to or classified as triterpenyl phosphate .


The molecule <smiles>CCC(C)N1C(=O)C(=C(NC1=O)C)Br</smiles> is a pyrimidone that is pyrimidine-2,4(1H,3H)-dione substituted by a bromo group at position 5, a butan-2-yl group at position 3 and a methyl group at position 6. It is a pyrimidone and an organobromine compound.


The molecule <smiles>N1C(N2[C@@]3([C@]([C@@H]1COC(N)=O)(NC(N3)=[NH2+])[H])C([C@H](C2)O)(O)O)=[NH2+]</smiles> <smiles>N1C(N2[C@@]3([C@]([C@@H]1COC(N)=O)(NC(N3)=[NH2+])[H])C([C@H](C2)O)(O)O)=[NH2+]</smiles> is an iminium ion resulting from the protonation of the two imine groups of 11-beta-hydroxysaxitoxin; major microspecies at pH 7.3.  It is also related to or classified as alkaloid  . It is also related to or classified as pyrrolopurine , guanidines , iminium ion .


The molecule <smiles>CN(C)C1=CC2Sc3cc(ccc3N=C2C=C1)N(C)C</smiles> <smiles>CN(C)C1=CC2Sc3cc(ccc3N=C2C=C1)N(C)C</smiles> is A member of the class of phenothiazines that is 4aH-phenothiazine substituted by dimethylamino groups at positions 3 and 7. It is also related to or classified as phenothiazines , tertiary amino compound .


The molecule <smiles>O=C([O-])[C@@H](N)[C@@H](C)[NH2+]C(CC([O-])=O)C(=O)[O-]</smiles> <smiles>O=C([O-])[C@@H](N)[C@@H](C)[NH2+]C(CC([O-])=O)C(=O)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is aspartate(2-) . It is also related to or classified as L-alpha-amino acid anion  . It is also related to or classified as C4-dicarboxylate  .


The molecule <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC([O-])=O)C)[H])[H])[H])C)[H])O</smiles> <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC([O-])=O)C)[H])[H])[H])C)[H])O</smiles> is A bile acid anion resulting from the deprotonation of the carboxy group of alpha-muricholic acid. The major species at pH 7.3. It is also related to or classified as bile acid anion .


The molecule <smiles>O(CCCCCCCC)C(=O)C=1OC=CC1</smiles> <smiles>O(CCCCCCCC)C(=O)C=1OC=CC1</smiles> is Octyl 2-furoate. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)OS(=O)(=O)[O-]</smiles> is a steroid sulfate oxoanion that is the conjugate base of 2-hydroxy-17beta-estradiol 3-sulfate, obtained by deprotonation of the sulfo group. It derives from a 2-hydroxy-17beta-estradiol. It is a conjugate base of a 2-hydroxy-17beta-estradiol 3-sulfate.


The molecule <smiles>O(P(OC[C@@H](COC(CCCCCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)[O-])CC[N+](C)(C)C</smiles> <smiles>O(P(OC[C@@H](COC(CCCCCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)[O-])CC[N+](C)(C)C</smiles> is 1-nonadecanoyl-2-oleoyl-sn-glycero-3-phosphocholine. Its functional parent is nonadecanoate . It is also related to or classified as 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine  .


The molecule <smiles>OC[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribulose 5-phosphate. Major structute at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@]1(CC[C@@H](C)C2=C1C=C(C)C=C2)[C@@H](C)CCC=C(C)C</smiles> <smiles>[H][C@]1(CC[C@@H](C)C2=C1C=C(C)C=C2)[C@@H](C)CCC=C(C)C</smiles> is A diterpene from Leucophyllum frutescens. It has the role of plant metabolite . It is also related to or classified as diterpene  . It is also related to or classified as tetralins , olefinic compound .


The molecule <smiles>OC[C@H]1OC(O)C(=O)C(=O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)C(=O)C(=O)[C@@H]1O</smiles> is the 2,3-didehydro derivative of D-glucose. It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as 2,3-didehydropyranose .


The molecule <smiles>CC1=CC[C@H]2[C@@H](C1)C2(C)C</smiles> is a car-3-ene (3,7,7-trimethylbicyclo[4.1.0]hept-3-ene) that has R configuration at position 1 and S configuration at position 6. It is an enantiomer of a (+)-car-3-ene.


The molecule <smiles>[H+].F[B-](F)(F)F</smiles> <smiles>[H+].F[B-](F)(F)F</smiles> is tetrafluoroboric acid. It is a conjugate acid of tetrafluoroborate(1-) . It is also related to or classified as boron fluoride .


The molecule <smiles>O[C@@H]([C@H](C(COP(=O)([O-])[O-])=O)O)C</smiles> <smiles>O[C@@H]([C@H](C(COP(=O)([O-])[O-])=O)O)C</smiles> is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of An organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 5-deoxy-alpha-D-ribose 1-phosphate; major species at pH 7.3. Its functional parent is D-ribulose 1-phosphate(2-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(C1=CC=CC=C1)(O)(C)C</smiles> <smiles>C(C1=CC=CC=C1)(O)(C)C</smiles> is A tertiary alcohol that is isopropanol in which the hydrogen attached to the carbon bearing the hydroxy group has been replaced by a phenyl group. It has the role of Mycoplasma genitalium metabolite . It has the role of human xenobiotic metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as benzyl alcohols .


The molecule <smiles>OC1N(C2=CC=C(CC(O)N(C3=CC=C(C1)C=C3)C)C=C2)C</smiles> <smiles>OC1N(C2=CC=C(CC(O)N(C3=CC=C(C1)C=C3)C)C=C2)C</smiles> is 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI. It is also related to or classified as dialkylarylamine , tertiary amino compound .


The molecule <smiles>O=C1C2=C(O[C@@](C1)(C(=O)OC)[C@H]3OC(=O)CC3)C(C4=C(O)C5=C(O[C@](C(=O)OC)([C@H](O)CCC(=O)OC)CC5=O)C=C4C)=C(C)C=C2O</smiles> <smiles>O=C1C2=C(O[C@@](C1)(C(=O)OC)[C@H]3OC(=O)CC3)C(C4=C(O)C5=C(O[C@](C(=O)OC)([C@H](O)CCC(=O)OC)CC5=O)C=C4C)=C(C)C=C2O</smiles> is Noduliprevenone. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a phytoceramide compound having a hexacosanoyl group attached to the nitrogen atom. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-(very-long-chain fatty acyl)-sphingoid base and a N-acylphytosphingosine.


The molecule <smiles>S(OC=1C=C(C=2OC=3C(OC4OC(C(O)C(O)C4O)CO)=C(O)C=C(O)C3C(=O)C2)C=CC1O)(O)(=O)=O</smiles> <smiles>S(OC=1C=C(C=2OC=3C(OC4OC(C(O)C(O)C4O)CO)=C(O)C=C(O)C3C(=O)C2)C=CC1O)(O)(=O)=O</smiles> is [5-(5,7-Dihydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1[C@@H]([C@H]([C@H]([C@H]1O)O)O)C</smiles> <smiles>O1[C@@H]([C@H]([C@H]([C@H]1O)O)O)C</smiles> is A deoxypentose that is alpha-D-ribofuranose in which the hydroxy group at position 5 is substituted by a hydrogen. It is also related to or classified as 5-deoxy-D-ribofuranose  . It is also related to or classified as deoxypentose  .


The molecule <smiles>COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1</smiles> <smiles>COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1</smiles> is A piperidine compound having a 2-(4-methoxyphenyl)ethyl group at the 1-position and an N-[(4-fluorobenzyl)benzimidazol-2-yl]amino group at the 4-position. It has the role of anticoronaviral agent . It has the role of H1-receptor antagonist . It has the role of anti-allergic agent . It is also related to or classified as benzimidazoles , piperidines .


The molecule <smiles>CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCC3=CC=C(C=C3)N</smiles> is a sulfonamide formed by dansylation of 4-aminobenzylamine; used as a fluorescence-labelled model hapten. It is a sulfonamide and a tertiary amino compound.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OP(O)(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OP(O)(O)=O</smiles> is the beta-anomer of N-acetyl-D-galactosamine 1-phosphate. It is also related to or classified as N-acetyl-D-galactosamine 1-phosphate  .


The molecule <smiles>O[C@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O</smiles> <smiles>O[C@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O</smiles> is the furanose form of D-fructose 1,6-bisphosphate. Its functional parent is D-fructofuranose . It is a conjugate acid of D-fructofuranose 1,6-bisphosphate(4-) . It is also related to or classified as D-fructose 1,6-bisphosphate .


The molecule <smiles>COC1=C(C=C(C=C1)CC2COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O</smiles> is a homoisoflavonoid that is 2,3-dihydro-4H-chromen-4-onethat is substituted by hydroxy groups at positions 5 and 7, a methoxy group at position 6, and a 3-hydroxy-4-methoxybenzyl group at position 3. It has been isolated from various plants, including the bulb of Cremastra appendiculata. It has a role as a plant metabolite and an angiogenesis modulating agent. It is a homoisoflavonoid, an aromatic ether and a polyphenol.


The molecule <smiles>[C@H]1([C@@]2([C@]([C@@H](CC1)C(C)=C)(CC=C(CCC=CCC2)C)[H])[H])C</smiles> <smiles>[C@H]1([C@@]2([C@]([C@@H](CC1)C(C)=C)(CC=C(CCC=CCC2)C)[H])[H])C</smiles> is diterpene produced by Amycolatopis arida. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H](O)[C@H](O)[C@@H](O)C(=O)CO</smiles> <smiles>C[C@H](O)[C@H](O)[C@@H](O)C(=O)CO</smiles> is A deoxyketohexose consisting of L-fructose lacking the 6-hydroxy group. It has the role of Escherichia coli metabolite . It is also related to or classified as deoxyketohexose  .


The molecule <smiles>[NH3+][C@@H](C[SeH])C([O-])=O</smiles> <smiles>[NH3+][C@@H](C[SeH])C([O-])=O</smiles> is zwitterionic form of L-selenocysteine having a 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>OCC(O)C1OC(=O)C(=O)C1=O</smiles> <smiles>OCC(O)C1OC(=O)C(=O)C1=O</smiles> is dehydroascorbic acid. It has the role of mouse metabolite . Its functional parent is ascorbic acid . It is a conjugate acid of dehydroascorbide(1-) . It is also related to or classified as tetrahydrofuranone .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 14-hydroxytetradecanoic acid (14-hydroxymyristic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 14-hydroxymyristic acid. It is a conjugate acid of an oscr#24(1-).


The molecule <smiles>C[N+](C)(C)C\C=C\C(O)=O</smiles> <smiles>C[N+](C)(C)C\C=C\C(O)=O</smiles> is A 4-(trimethylammonio)but-2-enoic acid with a (E)-configuration at the double bond. It is a conjugate acid of (E)-4-(trimethylammonio)but-2-enoate . It is also related to or classified as 4-(trimethylammonio)but-2-enoic acid  .


The molecule <smiles>O=C1N2[C@H](C(=O)OC(C(O)CC(O)CC)(CC(C3OC(CC3)CCC=C(C(C(CCC=C1)C)=O)C)C)C)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)OC(C(O)CC(O)CC)(CC(C3OC(CC3)CCC=C(C(C(CCC=C1)C)=O)C)C)C)CCC2</smiles> is Nocardiopsin D. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>C(/C=C/CC(=O)O)C(=O)C(=O)O</smiles> is an oxo dicarboxylic acid that is 2-oxohept-4-ene in which the two terminal methyl groups are replaced by carboxy groups. It is an oxo dicarboxylic acid and an olefinic compound. It is a conjugate acid of a 2-oxohept-4-ene-1,7-dioate. It is a tautomer of a 2-hydroxyhepta-2,4-dienedioic acid.


The molecule <smiles>Cc1cc(O)cc(C)c1C</smiles> <smiles>Cc1cc(O)cc(C)c1C</smiles> is A phenol that consists of 1,2,3-trimethylbenzene having a single phenolic hydroxy substituent located at position 5. It is also related to or classified as phenols  .


The molecule <smiles>c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc12</smiles> <smiles>c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc12</smiles> is an ortho-fused polycyclic arene consisting of five fused benzene rings. It is obtained during the distillation of petroleum. It is also related to or classified as ortho-fused polycyclic arene .


The molecule <smiles>CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is an icosanoid anion that is the conjugate base of 15-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as icosanoid anion .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCC/C=C\C\C=C/C=C/[C@H](C/C=C\CCCCC)O)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCC/C=C\C\C=C/C=C/[C@H](C/C=C\CCCCC)O)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5Z,8Z,10E,12S,14Z)-12-hydroxyicosatetraenoyl respectively. It has the role of mouse metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C(CCCCCCC/C=C\[C@@H](/C=C\C/C=C\CC)OO)(=O)[O-]</smiles> <smiles>C(CCCCCCC/C=C\[C@@H](/C=C\C/C=C\CC)OO)(=O)[O-]</smiles> is A hydroperoxyoctadecatrienoate obtained by deprotonation of the carboxylic acid group of (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. Major microspecies at pH 7.3. Its functional parent is alpha-linolenate . It is also related to or classified as hydroperoxyoctadecatrienoate .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C)[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C)[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> is 5,7,3'-Trihydroxy-4'-methoxyflavanone 7-(2,6-dirhamnosylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=C(C=[N+](C=C1C(=O)O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O</smiles> is a pyridine nucleotide having 3,5-dicarboxypyridine as the nucleobase. It is a pyridine nucleotide and a nucleoside 5'-monophosphate. It derives from a nicotinic acid D-ribonucleotide. It is a conjugate acid of a pyridinium-3,5-biscarboxylate mononucleotide(3-).


The molecule <smiles>[H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>[H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O</smiles> is the dianion obtained by removal of two protons from the phosphate group of D-glycero-D-manno-heptose 7-phosphate. It is also related to or classified as aldoheptose phosphate , organophosphate oxoanion .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=CC(OC)=C(O)C(OC)=C4)=C2)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=CC(OC)=C(O)C(OC)=C4)=C2)CO</smiles> is 6-Hydroxymyricetin 3,6,3',5'-tetramethyl ether 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H]1O</smiles> is A cyclitol ester that is 1D-myo-inositol bearing a indol-3-acetyl substituent at position 1. Its functional parent is myo-inositol . It is also related to or classified as cyclitol ester , indoleacetic acid ester conjugate , indoles .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCCC)O)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCCC)O)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl respectively. It has the role of mouse metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>N=1C(C[C@@H](C(=O)O)NC(=O)C)=CN(C1)C(C(CCCCC)O)CCO</smiles> <smiles>N=1C(C[C@@H](C(=O)O)NC(=O)C)=CN(C1)C(C(CCCCC)O)CCO</smiles> is an L-histidine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with acetic acid and the tele- nitrogen carries a 1,4-dihydroxynonan-3-yl substituent. It has been synthesised by reaction of (E)-4-hydroxynon-2-enal (HNE) with N-acetyl-L-histidine, the tele nitrogen of histidine reacting with the double bond function of HNE via formation of a Michael adduct. It is also related to or classified as L-histidine derivative .


The molecule <smiles>N=C1C=CC=CC1=O</smiles> <smiles>N=C1C=CC=CC1=O</smiles> is the monoimine of 1,2-benzoquinone. Its functional parent is 1,2-benzoquinone . It is also related to or classified as quinone imine .


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO</smiles> is A D-arabinofuranose with a beta-configuration at the anomeric position. It is also related to or classified as D-arabinofuranose  .


The molecule <smiles>O1CCN(CC1)CC2=CC=C(C=C2)C#CC3=CC=C(C(=O)N[C@@H]([C@H](O)C)C(=O)NO)C=C3</smiles> <smiles>O1CCN(CC1)CC2=CC=C(C=C2)C#CC3=CC=C(C(=O)N[C@@H]([C@H](O)C)C(=O)NO)C=C3</smiles> is an L-threonine derivative obtained by formal condensation of the carboxy group of 4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzoic acid with the amino group of N-hydroxy-L-threoninamide. It has the role of lipopolysaccharide biosynthesis inhibitor . It has the role of EC 3.5.1.108 (UDP-3-O-acyl-N-acetylglucosamine deacetylase) inhibitor . It has the role of antimicrobial agent .    It is also related to or classified as acetylenic compound  . It is also related to or classified as benzamides , hydroxamic acid , morpholines , L-threonine derivative .


The molecule <smiles>C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)C[C@@H](C(C)(C)O)OC)O)O</smiles> is a triterpenoid saponin that is cucurbita-1,5-diene substituted by hydroxy groups at positions 16, 20 and 25, a methoxy group at position 24, oxo groups at positions 3, 11 and 22 and a beta-D-glucopyranosyloxy residue at position 2. It has been isolated from the roots of Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin, a cucurbitacin and a tertiary alpha-hydroxy ketone.


The molecule <smiles>[H][C@]12[C@@H]3CC[C@@]4(C)C(=O)C[C@@H](O)[C@H](C)[C@@]34C[C@@]1(C)CCC2(C)C</smiles> <smiles>[H][C@]12[C@@H]3CC[C@@]4(C)C(=O)C[C@@H](O)[C@H](C)[C@@]34C[C@@]1(C)CCC2(C)C</smiles> is A diterpenoid with formula C20H32O2. It is isolated from Penicillium cyclopium and exhibits potent conidiation inducing activity. It has the role of Penicillium metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as secondary alcohol  . It is also related to or classified as carbotetracyclic compound , cyclic ketone .


The molecule <smiles>O1C(=C(OC)C(=O)C2=C1C=C(O)C=C2)C3=CC(O)=C(O)C=C3</smiles> <smiles>O1C(=C(OC)C(=O)C2=C1C=C(O)C=C2)C3=CC(O)=C(O)C=C3</smiles> is Fisetin 3-methyl ether. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CSCCCCCCCC[C@@H](C(=O)O)N(O)O</smiles> is an N,N-dihydroxy-L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxyhexahomomethionine. It is a conjugate acid of a N,N-dihydroxy-L-hexahomomethioninate.


The molecule <smiles>[C@H]1(O[C@@H]([C@H]([C@@H]1O)O)CO)N2C=NC(=NC2=O)N</smiles> <smiles>[C@H]1(O[C@@H]([C@H]([C@@H]1O)O)CO)N2C=NC(=NC2=O)N</smiles> is an N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-arabinofuranosyl residue via an N-glycosidic linkage. A synthetic analogue of cytosine arabinoside and 5-azacytidine that incorporates structural features of both compounds, it shows good activity against a variety of transplanted tumors. It has the role of antineoplastic agent . Its functional parent is beta-D-arabinofuranose . It is also related to or classified as N-glycosyl-1,3,5-triazine , nucleoside analogue .


The molecule <smiles>C=12C(NC=NC1N)(NC=N2)C</smiles> <smiles>C=12C(NC=NC1N)(NC=N2)C</smiles> is A methyladenine in which the methyl substituent is located at position 4. It is also related to or classified as methyladenine .


The molecule <smiles>CCOC(=O)C(C)(C)C(=O)OCCC1=CC=CC=C1</smiles> is a dieter obtained by the formal condensation of the two carboxy groups of dimethylmalonic acid with ethanol and 2-phenylethanol respectively. It has a role as a metabolite. It is a diester and a member of dicarboxylic acids and O-substituted derivatives. It derives from an ethanol and a 2-phenylethanol.


The molecule <smiles>OCC(=O)[C@@H](O)[C@@H](O)COP(O)(O)=O</smiles> <smiles>OCC(=O)[C@@H](O)[C@@H](O)COP(O)(O)=O</smiles> is L-ribulose 5-phosphate. It has the role of Escherichia coli metabolite . Its functional parent is L-ribulose . It is a conjugate acid of L-ribulose 5-phosphate(2-) . It is also related to or classified as ribulose 5-phosphate .


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CO)CC=2C3=C(C=CC=C3)NC2C(C=C)(C)C</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1CO)CC=2C3=C(C=CC=C3)NC2C(C=C)(C)C</smiles> is Rubrumline J. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@@]12O[C@]1(C)[C@@H](C)[C@@]1([H])[C@H](CC3=CNC4=CC=CC=C34)NC(=O)[C@@]11[C@H]2\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C1=O</smiles> <smiles>[H][C@@]12O[C@]1(C)[C@@H](C)[C@@]1([H])[C@H](CC3=CNC4=CC=CC=C34)NC(=O)[C@@]11[C@H]2\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C1=O</smiles> is A  cytochalasan alkaloid isolated from Chaetomium globosum and Calonectria morganii. It has the role of Chaetomium metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as epoxide  . It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


The molecule <smiles>O=C1C2=C(O)C=3C(=CC(CCC)=CC3)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> <smiles>O=C1C2=C(O)C=3C(=CC(CCC)=CC3)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> is 4,6,11-trihydroxy-9-propyltetracene-5,12-dione. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C=12C(=NC=NC1N)NC(=N2)O</smiles> <smiles>C=12C(=NC=NC1N)NC(=N2)O</smiles> is A nucleobase analogue that is adenine bearing a single hydroxy substituent at position 8. It has the role of bacterial metabolite . It has the role of human metabolite . Its functional parent is adenine . It is also related to or classified as 6-aminopurines  . It is also related to or classified as nucleobase analogue , heteroaryl hydroxy compound .


The molecule <smiles>Oc1cnc2ccccc2n1</smiles> <smiles>Oc1cnc2ccccc2n1</smiles> is A hydroxyquinoxaline that consists of quinoxaline having a single hydroxy substituent located at position 2. It has the role of metabolite . It is also related to or classified as hydroxyquinoxaline  .


The molecule <smiles>CCCCCCCCCC(CCCCCCCCCCCC(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of 13-(beta-D-glucosyloxy)docosanoic acid, arising from deprotonation of the carboxy group. It derives from a behenate. It is a conjugate base of a 13-(beta-D-glucosyloxy)docosanoic acid.


The molecule <smiles>C(CCCO)CC(/C=C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O</smiles> <smiles>C(CCCO)CC(/C=C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O</smiles> is 15,20-DHETE(1-). Its functional parent is (5Z,8Z,11Z,13E)-15-HETE(1-) . It is also related to or classified as dihydroxyicosatetraenoate  .


The molecule <smiles>CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O)c(Cl)c2</smiles> <smiles>CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O)c(Cl)c2</smiles> is A peptide antibiotic that is vancomycin lacking the disaccharide moiety. It has the role of metabolite . It is a conjugate acid of vancomycin aglycone(1-) . It is also related to or classified as heterodetic cyclic peptide , peptide antibiotic , polyphenol , cyclic ether .


The molecule <smiles>CC[C@H](C)[C@H](N)C(N)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(N)=O</smiles> is an amino acid amide that is L-isoleucine in which the carboxy OH group is replaced by NH2. It is also related to or classified as amino acid amide , L-isoleucine derivative .


The molecule <smiles>C=12C(=NC=NC1N)NC(N2)=O</smiles> <smiles>C=12C(=NC=NC1N)NC(N2)=O</smiles> is an oxopurine that is adenine bearing a single oxo substituent at position 8. It has the role of human metabolite . Its functional parent is adenine . It is also related to or classified as 6-aminopurines  . It is also related to or classified as oxopurine , nucleobase analogue .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC</smiles> is a beta-diketone that is tritriacontane with oxo groups at positions 16 and 18. It derives from a hydride of a tritriacontane.


The molecule <smiles>C1=C2C3=C(C(=C(C=C3OC2=C(C(=C1Cl)O)Cl)Cl)Cl)Cl</smiles> is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a hydroxy group at position 3 and chloro groups at positions 2, 4, 7, 8 and 9 respectively. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran.


The molecule <smiles>B1(O[B-]2(OB(O[B-](O1)(O2)O)O)O)O.O.O.O.O.O.O.O.O.[Na+].[Na+]</smiles> is a hydrate that is the octahydrate form of disodium tetraborate. It is a hydrate and a mineral. It contains a disodium tetraborate.


The molecule <smiles>CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A pseudodisaccharide, 1D-myo-inosityl-alpha-D-glucopyranoside, in which the hydroxy group at the 2-position of the glucose moiety is replaced by an (N-acetyl-L-cysteinyl)amido group. It has the role of cofactor . It has the role of reducing agent . It has the role of bacterial metabolite . Its functional parent is myo-inositol .  It is also related to or classified as thiol  . It is also related to or classified as 2-deoxy-alpha-D-glucoside  . It is also related to or classified as mycothiols .


The molecule <smiles>CN(C(=O)N)N=O</smiles> is a member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by methyl and nitroso groups. It has a role as a carcinogenic agent, a mutagen, a teratogenic agent and an alkylating agent.


The molecule <smiles>CC(C)/C=C/C1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)OC</smiles> is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 2', and 4', a methoxy group at position 7, a prenyl group at position 3 and a (1E)-3-methylbut-1-enyl group at position 6. Isolated from Artocarpus heterophyllus and Artocarpus integrifolia, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a monomethoxyflavone and a trihydroxyflavone.


The molecule <smiles>OCC(O)CCl</smiles> <smiles>OCC(O)CCl</smiles> is A chloropropane-1,2-diol that is propane-1,2-diol substituted by a chloro group at position 3. It is also related to or classified as chloropropane-1,2-diol .