The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino nonasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl trisaccharide branch. It has the role of epitope . It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CCC(=O)O)I</smiles> is a monocarboxylic acid that is (4-hydroxy-3,5-diiodophenyl)propanoic acid in which the phenolic hydroxy group has been replaced by a 4-hydroxyphenyl group. An ionotropic analogue of L-thyroxine. It is an organoiodine compound, an aromatic ether, a member of phenols and a monocarboxylic acid.


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)C(N)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)C(N)=O</smiles> is A corticotropin-releasing hormone from human/rat composed of Ser, Glu, Glu, Pro, Pro, Ile, Ser, Leu, Asp, Leu, Val, Phe, His, Leu, Leu, Arg, Glu, Val, Leu, Glu, Met, Ala, Arg, Ala, Glu, Gln, Leu, Ala, Gln, Gln, Ala, His, Ser, Asn, Arg, Lys, Leu, Met, Glu, Ile and Ile-NH2 residues joined in sequence. It is also related to or classified as peptidyl amide , corticotropin-releasing hormone .


The molecule <smiles>C(CCCC(=O)O)CCCN</smiles> is an omega-amino fatty acid that is octanoic acid which carries an amino group at position 8. It has a role as a human metabolite. It is a medium-chain fatty acid and an omega-amino fatty acid.


The molecule <smiles>O1CC(C2=C(OC)C(OC)=C(O)C=C2)C(=O)C3=C1C=C(O)C=C3</smiles> <smiles>O1CC(C2=C(OC)C(OC)=C(O)C=C2)C(=O)C3=C1C=C(O)C=C3</smiles> is Lespedeol C. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCC[C@H](O)c1ccc(=O)[nH]c1C</smiles> <smiles>CCC[C@H](O)c1ccc(=O)[nH]c1C</smiles> is A  pyridone that is pyridin-2(1H)-one substituted by a methyl group at position 6 and a 1-hydroxybutyl group at position 5. It has been isolated from Penicillium chrysogenum. It has the role of metabolite . It has the role of Penicillium metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as pyridone .


The molecule <smiles>Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c(O)nc12</smiles> <smiles>Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c(O)nc12</smiles> is A purine 2'-deoxyribonucleoside 5'-monophosphate that is that is dAMP in which the hydrogen at position 8 of the purine base has been replaced by a hydroxy group. Its functional parent is 2'-deoxyadenosine 5'-monophosphate . It is also related to or classified as purine 2'-deoxyribonucleoside 5'-monophosphate .


The molecule <smiles>Cn1nc(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23</smiles> <smiles>Cn1nc(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23</smiles> is A nucleoside analogue in which the nucleobase portion is a 1,4,5,6,8-pentaazaacenaphthylene ring system substituted with an amino group at position 3, and a methyl group at position 5 and is bound to the beta-D-ribofuranosyl moiety by an N(1)-glycosidic linkage. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . It is also related to or classified as nucleoside analogue .


The molecule <smiles>C1CNC[C@H](C2=CC(=C(C=C21)O)O)C3=CC=CC=C3.Br</smiles> is a hydrobromide obtained by combining (S)-SKF 38393 with one molar equivalent of hydrogen bromide. It contains a (S)-SKF 38393(1+). It is an enantiomer of a (R)-SKF 38393 hydrobromide.


The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O</smiles> is a guanosine 5'-phosphate that consists of guanosine 5'-diphosphate bearing a 7-methyl substituent. It derives from a GDP. It is a conjugate acid of a 7-methylguanosine 5'-diphosphate.


The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C(/C)CCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C(/C)CCCCCC</smiles> is A glucosylceramide isolated from Penicillium chrysogenum. It has the role of Penicillium metabolite . It is also related to or classified as beta-D-glucosylceramide  .


The molecule <smiles>Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O3)c(O)nc12</smiles> <smiles>Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O3)c(O)nc12</smiles> is A purine 2'-deoxyribonucleoside 5'-diphosphate that is dADP in which the hydrogen at position 8 of the purine base has been replaced by a hydroxy group. Its functional parent is dADP . It is also related to or classified as purine 2'-deoxyribonucleoside 5'-diphosphate .


The molecule <smiles>C1C(=C(C(=O)O1)C2=CC(=CC(=C2)O)O)CC3=CC=C(C=C3)O</smiles> is a butenolide that is furan-2(5H)-one substituted by a 3,5-dihydroxyphenyl group at position 3 and a 4-hydroxybenzyl group at position 4. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a butenolide and a polyphenol.


The molecule <smiles>SN=O</smiles> <smiles>SN=O</smiles> is A nitroso compound that is hydrogen sulfide in which one of the hydrogens is replaced by a nitroso group. It has the role of signalling molecule .  It is also related to or classified as hydracid  . It is also related to or classified as inorganic molecular entity , nitroso compound .


The molecule <smiles>CC(C)[NH3+]</smiles> <smiles>CC(C)[NH3+]</smiles> is conjugate acid of isopropylamine. It is a conjugate acid of isopropylamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C/C=C\\1/C=C(/[C@@H]2[C@H]([C@@H](C3=C(O2)C(=CC(=C3)O)NC(=O)C(C1=O)C)O[C@H]4CC[C@H]([C@H](O4)C)O)C)\\C</smiles> is an eleven-membered macrocyclic lactam that consists of (2S,3E,5Z,14S,15R)-5-ethylidene-11,14-dihydroxy-3,7,15-trimethyl-2,5-dihydro-2,13-ethano-1,9-benzoxazacycloundecine-6,8-dione in which the 14-hydroxy group is substituted by a (2R,5R,6R)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl moiety. It is a radical scavenger isolated from Streptomyces. It has a role as a metabolite and a radical scavenger. It is a member of phenols, a glycoside, a lactam, a macrocycle and a monosaccharide derivative.


The molecule <smiles>CCCCCCCCCCCCCCC\C=C\[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C(/C)CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC\C=C\[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C(/C)CCCCCCCC</smiles> is A glucosylceramide isolated from Penicillium chrysogenum. It has the role of Penicillium metabolite . It is also related to or classified as beta-D-glucosylceramide  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino decasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl tetrasaccharide branch. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino decasaccharide .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O</smiles> is A corticotropin-releasing hormone from sheep composed of Ser, Gln, Glu, Pro, Pro, Ile, Ser, Leu, Asp, Leu, Val, Phe, His, Leu, Leu, Arg, Glu, Val, Leu, Glu, Met, Thr, Lys, Ala, Asp, Gln, Leu, Ala, Gln, Gln, Ala, His, Ser, Asn, Arg, Lys, Leu, Leu, Asp, Ile and Ala-NH2 residues joined in sequence. It has the role of diagnostic agent . It is also related to or classified as peptidyl amide , corticotropin-releasing hormone .


The molecule <smiles>C(CC(=O)C(=O)O)C=O</smiles> is a dioxo monocarboxylic acid and an aldehyde. It derives from a valeric acid. It is a conjugate acid of a 2,5-dioxopentanoate.


The molecule <smiles>Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c2cc1C</smiles> <smiles>Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c2cc1C</smiles> is the reduced 1,5-dihydro form of flavin mononucleotide. It has the role of cofactor . It has the role of Escherichia coli metabolite . It is a conjugate acid of FMNH2(3-) . It is a conjugate acid of FMNH2(2-) . It is also related to or classified as flavin mononucleotide .


The molecule <smiles>CCCCCCCCCCCCCCC\C=C\[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C(/C)CCCCC</smiles> <smiles>CCCCCCCCCCCCCCC\C=C\[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C(/C)CCCCC</smiles> is A glucosylceramide isolated from Penicillium chrysogenum. It has the role of Penicillium metabolite . It is also related to or classified as beta-D-glucosylceramide  .


The molecule <smiles>OC(=O)CCCCc1ccccc1</smiles> <smiles>OC(=O)CCCCc1ccccc1</smiles> is A monocarboxylic acid that is valeric acid substituted by a phenyl group at the delta-position. Its functional parent is valeric acid . It is also related to or classified as benzenes , monocarboxylic acid .


The molecule <smiles>COC(=O)C(N)Cc1cnc[nH]1</smiles> <smiles>COC(=O)C(N)Cc1cnc[nH]1</smiles> is an alpha-amino acid ester that is the methyl ester of histidine. It has the role of metabolite .  It is also related to or classified as methyl ester  . It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as histidine derivative .


The molecule <smiles>CCOCn1c(Sc2ccccc2)c(C(C)C)c(=O)[nH]c1=O</smiles> <smiles>CCOCn1c(Sc2ccccc2)c(C(C)C)c(=O)[nH]c1=O</smiles> is A pyrimidone that is uracil in which positions 1, 5, and 6 are substituted by ethoxymethyl, isopropyl, and phenylsulfanyl groups, respectively. Its functional parent is uracil . It is also related to or classified as aryl sulfide , pyrimidone .


The molecule <smiles>CCCCCCCCCCCCCCC\C=C\[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C(/C)CCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC\C=C\[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C(/C)CCCCCC</smiles> is A glucosylceramide isolated from Penicillium chrysogenum. It has the role of antimicrobial agent . It has the role of Penicillium metabolite . It is also related to or classified as beta-D-glucosylceramide  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol that has myristoyl and oleoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol, a 1-myristoyl-2-oleoylglycerol and a tetradecanoate ester. It is an enantiomer of a 2-oleoyl-3-myristoyl-sn-glycerol.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .


The molecule <smiles>CSCCCCCCCC(C(=O)O)N(O)O</smiles> is an N,N-dihydroxy-alpha-amino acid having a 8-thianonyl substituent at the 2-position. It derives from a pentahomomethionine. It is a conjugate acid of a N,N-dihydroxypentahomomethioninate.


The molecule <smiles>C12=NC(NC(C1=NC=3C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)=CC(=C(C3)C)C)=O)=O</smiles> <smiles>C12=NC(NC(C1=NC=3C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)=CC(=C(C3)C)C)=O)=O</smiles> is A flavin mononucleotide that is riboflavin (vitamin B2) in which the primary hydroxy group has been converted to its dihydrogen phosphate ester. It has the role of coenzyme . It has the role of cofactor . It has the role of mouse metabolite . It has the role of bacterial metabolite . It has the role of human metabolite . It is a conjugate acid of FMN(3-) . It is also related to or classified as vitamin B2 , flavin mononucleotide .


The molecule <smiles>CCCCCCCCCCCCCC\C=C\[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C/CCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC\C=C\[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C/CCCCCCC</smiles> is A  glucosylceramide  isolated from Penicillium chrysogenum. It has the role of Penicillium metabolite . It is also related to or classified as beta-D-glucosylceramide  .


The molecule <smiles>C1=CC2=C3C=CNC4=C3N(C2=CC1=O)C(=O)C=C4</smiles> is an indole alkaloid that is canthin-6-one substituted by a hydroxy group at position 9. Isolated from the roots of Eurycoma longifolia, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an indole alkaloid and an organic heterotetracyclic compound. It derives from a canthin-6-one.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a benzoate ester resulting from the formal condensation of the carboxy group of salicylic acid with the anomeric hydroxy group of D-glucose. It has a role as a plant metabolite. It is an O-acyl carbohydrate, a D-glucoside, a benzoate ester and a member of phenols. It derives from a salicylic acid.


The molecule <smiles>CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O</smiles> is a fluoroquinolone antibiotic, used (generally as the hydrochloride salt) to treat bacterial infections including bronchitis and urinary tract infections. It is also used to prevent urinary tract infections prior to surgery. It has a role as an antimicrobial agent, a photosensitizing agent and an antitubercular agent. It is a quinolone, a N-arylpiperazine, a quinolinemonocarboxylic acid, a quinolone antibiotic and a fluoroquinolone antibiotic.


The molecule <smiles>COc1cc(ccc1O)[C@H]1O[C@@H](c2ccc(O)c(OC)c2)[C@@]2(CCC3=C(C2)[C@H](O[C@@H]3c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)C1=C</smiles> <smiles>COc1cc(ccc1O)[C@H]1O[C@@H](c2ccc(O)c(OC)c2)[C@@]2(CCC3=C(C2)[C@H](O[C@@H]3c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)C1=C</smiles> is Ramonanin D, (rel)-. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  . It is also related to or classified as 15-methylhexadecaphytosphingosine  .


The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)/C=C/C3=CC=CC=C3)[C@H](/C(=C\\C[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\\C)/C)O)O</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, a cinnamate ester and a tertiary alpha-hydroxy ketone.


The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O</smiles> is a trihydroxyflavone that is isoscoparin glycosylated at position 2'' on the glucosyl ring by an alpha-L-arabinopyranosyl residue. It has a role as a metabolite. It is a monomethoxyflavone, a trihydroxyflavone, a C-glycosyl compound and a disaccharide derivative. It derives from an isoscoparin.


The molecule <smiles>CC/C(=C(\\C)/C(C)C=O)/C</smiles> is a hexenal that is (3E)-hex-3-enal substituted by methyl groups at positions 2, 3 and 6. Metabolite observed in cancer metabolism. It has a role as a human metabolite.


The molecule <smiles>COc1cc(ccc1O)[C@H]1O[C@@H](c2ccc(O)c(OC)c2)[C@@]2(CCC3=C(C2)[C@@H](O[C@@H]3c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)C1=C</smiles> <smiles>COc1cc(ccc1O)[C@H]1O[C@@H](c2ccc(O)c(OC)c2)[C@@]2(CCC3=C(C2)[C@@H](O[C@@H]3c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)C1=C</smiles> is Ramonanin C, (rel)-. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)[H])C</smiles> is A trihydroxy-5beta-cholanic acid in which the three hydroxy substituents are located at the 3alpha-, 6alpha- and 7alpha-positions. It has the role of mouse metabolite . It has the role of human urinary metabolite . It has the role of rat metabolite . It is a conjugate acid of hyocholate . It is also related to or classified as muricholic acids  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 6alpha-hydroxy steroid , C24-steroid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>C1[C@@H](OC2=C(C1=O)C(=CC3=C2[C@@H]4C[C@](O3)(OC5=CC(=CC(=C45)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC=C(C=C8)O</smiles> is a biflavonoid isolated from the rhizome of Sarcophyte piriei and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a beta-D-glucoside, a biflavonoid, a monosaccharide derivative and a hydroxyflavonoid.


The molecule <smiles>COc1cc(ccc1O)[C@@H]1O[C@H](c2ccc(O)c(OC)c2)[C@@]2(CCC3=C(C2)[C@H](O[C@H]3c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)C1=C</smiles> <smiles>COc1cc(ccc1O)[C@@H]1O[C@H](c2ccc(O)c(OC)c2)[C@@]2(CCC3=C(C2)[C@H](O[C@H]3c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)C1=C</smiles> is Ramonanin B, (rel)-. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC2=CC(=C(C=C2)Cl)Cl)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-[3-(3,4-dichlorophenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a phosphatidylcholine 38:0 in which the acyl groups at positions 1 and 2 are specified as eicosanoyl and octadecanoyl respectively. It derives from an icosanoic acid and an octadecanoic acid.


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O</smiles> is a glycosyloxyflavone that is kaempferol attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone, a cinnamate ester, a trihydroxyflavone and a monosaccharide derivative. It derives from a kaempferol and a trans-4-coumaric acid.


The molecule <smiles>COc1cc(ccc1O)[C@H]1O[C@@H](c2ccc(O)c(OC)c2)[C@@]2(CCC3=C(C2)[C@H](O[C@H]3c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)C1=C</smiles> <smiles>COc1cc(ccc1O)[C@H]1O[C@@H](c2ccc(O)c(OC)c2)[C@@]2(CCC3=C(C2)[C@H](O[C@H]3c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)C1=C</smiles> is Ramonanin A, (rel)-. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .


The molecule <smiles>C1=CC=NC(=C1)CN(CCN(CC2=CC=CC=N2)CC3=CC=CC=N3)CC4=CC=CC=N4</smiles> is an N-substituted diamine that is ethylenediamine in which the four amino hydrogens are replaced by 2-pyridylmethyl groups. It has a role as a chelator and an apoptosis inducer. It is a member of pyridines, a tertiary amino compound and a N-substituted diamine. It derives from an ethylenediamine.


The molecule <smiles>CC1=C(C(=CC=C1)[C@H](C)C2=CN=CN2)C.Cl</smiles> is a medetomidine hydrochloride. It has a role as a sedative. It contains a dexmedetomidine. It is an enantiomer of a levomedetomidine hydrochloride.


The molecule <smiles>CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](OC)[C@H]1C)n2)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)\C=C\N(C)C=O</smiles> <smiles>CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](OC)[C@H]1C)n2)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)\C=C\N(C)C=O</smiles> is kabiramide D. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>CC[C@@H]([C@H](C)CCCC[C@H](C[C@H](CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)OC)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC)O)OC)O)OC)OC)O)O)OC</smiles> is a lipooligosaccharide consisting of a phenolic phthiocerol core linked to the trisaccharide 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose. It has a role as an epitope. It derives from a phenolic phthiocerol.


The molecule <smiles>CC1=CC=CC=C1N2CCN(CC2)CCC3=NN=C4N3CCCC4</smiles> is a N-arylpiperazine, a N-alkylpiperazine and a member of pyridines. It has a role as an alpha-adrenergic antagonist, a miotic, an ophthalmology drug and an antipsychotic agent.


The molecule <smiles>CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](O)[C@H]1C)n2)OC(N)=O)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)\C=C\N(C)C=O</smiles> <smiles>CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](O)[C@H]1C)n2)OC(N)=O)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)\C=C\N(C)C=O</smiles> is kabiramide B. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>C1CC(=O)[C@@H]2C=C1C[C@H]3C[NH2+][C@@H](CC4=C[C@H]2C(=O)CC4)CN3</smiles> is a secondary ammonium ion resulting from the protonation of one of the amino groups of (1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione. This is compound 7 of pmid:27690412. It derives from a herquline A(1+). It is a conjugate acid of a (1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione.


The molecule <smiles>CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](OC)[C@H]1C)n2)[C@@H](C)CCC(=O)C(\C)=C\[C@H](C)\C=C\N(C)C=O</smiles> <smiles>CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](OC)[C@H]1C)n2)[C@@H](C)CCC(=O)C(\C)=C\[C@H](C)\C=C\N(C)C=O</smiles> is kabiramide K. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@H]([C@H]([C@H](O[C@@H]3O[C@H]4[C@@H]([C@H](O[C@@H]([C@@H]4O)O[C@H]5[C@@H]([C@H](O[C@@H]([C@H]5O)O[C@H]6[C@@H]([C@H](OC([C@H]6O)O)[C@H](CO)O)O)[C@H](CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)[C@H](CO)O)O)O)O)O)O)CO[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)CO)O)O)CO)O)O)CO)O)O</smiles> is an oligosaccharide derivative that is a branched octasaccharide derivative consisting of two galactose residues, three glucose residues, one N-acetylglucosamine residue and three L-glycero-alpha-D-manno-heptose residues, one of which is at the reducing end. The unit constitutes one of the core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from Salmonella species. It is an oligosaccharide derivative and a glucosamine oligosaccharide.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=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 octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of linoleic acid. It has a role as a mouse metabolite. It is a linoleoyl bioconjugate and an octadecadienoyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a linoleoyl-CoA(4-).


The molecule <smiles>CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](O)[C@H]1C)n2)OC(N)=O)[C@@H](C)CCC(=O)C(\C)=C\[C@H](C)\C=C\N(C)C=O</smiles> <smiles>CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](O)[C@H]1C)n2)OC(N)=O)[C@@H](C)CCC(=O)C(\C)=C\[C@H](C)\C=C\N(C)C=O</smiles> is kabiramide J. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O</smiles> is the anion obtained by removal of a proton from the carboxylic acid group of cerivastatin. It is a conjugate base of a cerivastatin.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .


The molecule <smiles>CCCCC/C=C\\[C@@H](/C=C\\CCCCCCCC(=O)[O-])OO</smiles> is conjugate base of (11S)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function. It is a hydroperoxy polyunsaturated fatty acid anion and an octadecanoid anion. It is a conjugate base of an (11S)-11-hydroperoxylinoleic acid. It is an enantiomer of an (11R)-11-hydroperoxylinoleate.


The molecule <smiles>CCCCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)NC(=O)[C@@H](C2=CC=C(C=C2)O)N</smiles> is a monocarboxylic acid amide formed by nucleophilic ring cleavage of the beta-lactam ring of amoxicillin by butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It derives from an amoxicillin. It is a conjugate acid of an amoxicilloyl-butylamine(1-).


The molecule <smiles>CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](OC)[C@H]1C)n2)OC(N)=O)[C@@H](C)CCC(=O)C(\C)=C\[C@H](C)\C=C\N(C)C=O</smiles> <smiles>CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](OC)[C@H]1C)n2)OC(N)=O)[C@@H](C)CCC(=O)C(\C)=C\[C@H](C)\C=C\N(C)C=O</smiles> is kabiramide G. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>O=C(O)C1CCCC(=O)N1</smiles> <smiles>O=C(O)C1CCCC(=O)N1</smiles> is A delta-lactam that is piperidine-2-carboxylic acid substituted at position 6 by an oxo group. It has the role of bacterial metabolite . It is a conjugate acid of 6-ketopiperidine-2-carboxylate .  It is also related to or classified as delta-lactam  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .


The molecule <smiles>C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)OC5=C(C=C(C=C5O)OC6=C(C=C(C7=C6OC8=C(C=C(C=C8O7)O)O)O)O)O)O)O)O)O</smiles> is a phlorotannin isolated from a brown alga Ecklonia cava which exhibits antioxidant, hepatoprotective and anticoagulant activities. It has a role as a metabolite, a radical scavenger, an EC 3.2.1.20 (alpha-glucosidase) inhibitor, a hepatoprotective agent and an anticoagulant. It is a phlorotannin, an aromatic ether and an oxacycle. It derives from a phloroglucinol.


The molecule <smiles>CCCOC(C)=O</smiles> <smiles>CCCOC(C)=O</smiles> is an  acetate ester obtained by the formal condensation of acetic acid with propanol. It has the role of fragrance . It has the role of plant metabolite . Its functional parent is propan-1-ol . It is also related to or classified as acetate ester  .


The molecule <smiles>CC(C)C[C@@H]1NC(=O)[C@H]2C[C@]3(OC(C)=O)[C@H](N2C1=O)N(C(C)=O)c1ccccc31</smiles> <smiles>CC(C)C[C@@H]1NC(=O)[C@H]2C[C@]3(OC(C)=O)[C@H](N2C1=O)N(C(C)=O)c1ccccc31</smiles> is an acetate ester obtained by the formal condensation of the hydroxy group of the fungal metabolite  protubonine A with acetic acid. It has been isolated from Aspergillus species. It has the role of Aspergillus metabolite . Its functional parent is protubonine A .   It is also related to or classified as dipeptide  . It is also related to or classified as acetate ester  . It is also related to or classified as acetamides , organic heterotetracyclic compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>C(C(=CC(=O)[O-])C(=O)[O-])C(=O)[O-]</smiles> is a tricarboxylic acid trianion that is the conjugate base of aconitic acid. It is a conjugate base of an aconitic acid.


The molecule <smiles>C(CS(=O)(=O)O)[C@H](C(=O)O)N</smiles> is a homocysteic acid with D-configuration. It has a role as a metabotropic glutamate receptor agonist. It is an enantiomer of a L-homocysteic acid.


The molecule <smiles>CC(C)C[C@@H]1NC(=O)[C@H]2C[C@]3(O)[C@H](N2C1=O)N(C(C)=O)c1ccccc31</smiles> <smiles>CC(C)C[C@@H]1NC(=O)[C@H]2C[C@]3(O)[C@H](N2C1=O)N(C(C)=O)c1ccccc31</smiles> is an organic heterotetracyclic compound that is 6,10b,11,11a-tetrahydro-H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-,4(3H,5aH)-dione substituted by an acetyl group at position 6, a hydroxy group at position 10b and a 2-methylpropyl group at position 3. It has been isolated from  in Aspergillus species. It has the role of Aspergillus metabolite .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as dipeptide  . It is also related to or classified as acetamides , organic heterotetracyclic compound .


The molecule <smiles>C1=CC(=CC=C1[C+](C2=CC=C(C=C2)NC3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)NC5=CC=C(C=C5)S(=O)(=O)[O-])NC6=CC=C(C=C6)S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the trisodium salt of 4,4'-{({4-[(4-sulfophenyl)imino]cyclohexa-2,5-dien-1-ylidene}methylene)bis[(4,1-phenylene)azanediyl]}di(benzene-1-sulfonic acid). A histological dye that can be used either on its own or part of a mixture (aniline blue WS) for staining collagen in Masson's trichrome and Mallory's method for connective tissue. It has a role as a histological dye and a fluorochrome. It contains a methyl blue(2-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is an alpha-D-glucoside that is (27R)-1,27-dihydroxyoctacosan-3-one on which the hydroxyl hydrogen at position 1 has been replaced by an alpha-D-mannosyl residue. It has a role as a marine metabolite. It is an alpha-D-mannoside, a ketone and a monosaccharide derivative.


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)[O-])OO)OO</smiles> is an icosanoid anion that is the conjugate base of 8(S),15(S)-DiHPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a bis(hydroperoxy)icosatetraenoate. It derives from an arachidonate. It is a conjugate base of an 8(S),15(S)-DiHPETE.


The molecule <smiles>CC(=O)CC(C(=O)C)O</smiles> is a diketone that is hexane-2,5-dione in which a hydrogen at position 3 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a diketone, a secondary alpha-hydroxy ketone and a beta-hydroxy ketone.


The molecule <smiles>CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)n2c1nc1OC=CC=Cc1c2=O</smiles> <smiles>CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)n2c1nc1OC=CC=Cc1c2=O</smiles> is an organic heterotricyclic compound that is 10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione substituted by a benzyl group at position 8 and an isopropyl group at position 11. It has been isolated from Aspergillus species. It has the role of Aspergillus metabolite . It is also related to or classified as lactam  . It is also related to or classified as organic heterotricyclic compound , cyclic ether , organonitrogen heterocyclic compound .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-CoA(4-).


The molecule <smiles>C[C@@]1(CC(=O)C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)[O-])O</smiles> is a phenolate anion obtained by deprotonation of the 5-OH group of nogalaviketone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a nogalaviketone.


The molecule <smiles>CCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)n2c1nc1OC=CC=Cc1c2=O</smiles> <smiles>CCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)n2c1nc1OC=CC=Cc1c2=O</smiles> is an organic heterotricyclic compound that is  10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione substituted by a benzyl group at position 8 and a butan-2-yl group at position 11. It has been isolated from Aspergillus species. It has the role of Aspergillus metabolite . It is also related to or classified as lactam  . It is also related to or classified as organic heterotricyclic compound , cyclic ether , organonitrogen heterocyclic compound .


The molecule <smiles>C1=CC(=C2C(=O)C=CC(=O)C2=C1O)O</smiles> is a naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 5 and 8 are replaced by hydroxy groups. It has a role as a plant metabolite, an antibacterial agent, an acaricide, an antineoplastic agent and an apoptosis inducer.


The molecule <smiles>CC/C=C\\C[C@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)[O-]</smiles> is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-[(+)-7-isojasmonyl]-L-isoleucine; major species at pH 7.3. It is a N-jasmonyl-L-alpha-amino acid anion and a N-[(3R)-jasmonyl]-L-isoleucinate. It is a conjugate base of a N-[(+)-7-isojasmonyl]-L-isoleucine.


The molecule <smiles>[H][C@@]1(CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@]3(O)[C@H](O)C[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@]3(O)[C@H](O)C[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> is an  ergostanoid that is ergosta-4,6,8(14),22-tetraene substituted by hydroxy groups at positions 9 and 11 and an oxo group at position 3. Isolated from a myxobacterial strain Sorangiineae, it exhibits activity against colon  adinocarcinoma cells. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 11alpha-hydroxy steroid , ergostanoid , 9-hydroxy steroid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCC[C@H](CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine in which the O-acyl group is specified as (3R,11Z,14Z)-3-hydroxyicosadienoyl. It has a role as a mouse metabolite.


The molecule <smiles>O\N=C1/Cc2cc(Br)c(O)c(Oc3c(Br)cc(O)c(C\C(=N/O)C(=O)NCCc4cc(Br)c(Oc5cc(CCNC1=O)cc(Br)c5O)cc4O)c3Br)c2</smiles> <smiles>O\N=C1/Cc2cc(Br)c(O)c(Oc3c(Br)cc(O)c(C\C(=N/O)C(=O)NCCc4cc(Br)c(Oc5cc(CCNC1=O)cc(Br)c5O)cc4O)c3Br)c2</smiles> is Lithothamnin A. It has the role of metabolite . It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  . It is also related to or classified as 15-methylhexadecaphytosphingosine  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide comprising two fucosyl residues, three galactose residues and two N-acetylglucosamine residues, with a glucose residue at the reducing end. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CCC(C1=CC=C(C=C1)OC(F)F)NC2=NC=NC(=C2Cl)C</smiles> is a member of the class of aminopyrimidines that is 5-chloro-6-methylpyrimidin-4-amine in which one of the amino hydrogens is replaced by a 1-[4-(difluoromethoxy)phenyl]propyl group. It is an aminopyrimidine, an organochlorine compound, an organofluorine compound, an aromatic ether and a secondary amino compound.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-20-hydroxyicos-2-enoic 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 an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-20-hydroxyicos-2-enoic acid. It is a conjugate acid of an oscr#35(1-).


The molecule <smiles>[H][C@@]12COc3cc(OC)c(OC)cc3[C@]1(O)C(=O)c1ccc3O[C@H](Cc3c1O2)C(C)=C</smiles> <smiles>[H][C@@]12COc3cc(OC)c(OC)cc3[C@]1(O)C(=O)c1ccc3O[C@H](Cc3c1O2)C(C)=C</smiles> is 12a-hydroxyrotenone. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C(=O)C4=C(C(=C(C=C4C3=O)O)Cl)O</smiles> is a naphthochromene that is 4H-naphtho[2,3-g]chromene-4,6,11-trione substituted by a chloro group at position 8, hydroxy groups at positions 5, 7 and 9 and a methyl group at position 2. It is isolated from a fungal strain Phoma sp.BAUA2861 and acts as an inhibitor of the enzyme topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antiviral agent, an antineoplastic agent and an antimicrobial agent. It is an organochlorine compound, a naphthochromene, a member of phenols and a member of p-quinones.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .


The molecule <smiles>[H][C@@]1(OC(=O)[C@](O)(Cc2c[nH]c3ccccc23)[C@@H]1O)[C@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(OC(=O)[C@](O)(Cc2c[nH]c3ccccc23)[C@@H]1O)[C@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A dihydroascorbigen hexoside in which the hexoside component is a beta-D-glucosyl residue attached at position 5 via a glycosidic bond. It is also related to or classified as dihydroascorbigen hexoside .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O)O)O)O)CO)O)O</smiles> is an aminodisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-mannopyranosyl group. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-mannose.


The molecule <smiles>C1=CC(=CC=C1CCO)O</smiles> is a phenol substituted at position 4 by a 2-hydroxyethyl group. It has a role as an anti-arrhythmia drug, an antioxidant, a cardiovascular drug, a protective agent and a fungal metabolite. It derives from a 2-phenylethanol.


The molecule <smiles>COc1cc(ccc1OCC=C(C)C)-c1coc2cc3OC(C)(C)C=Cc3cc2c1=O</smiles> <smiles>COc1cc(ccc1OCC=C(C)C)-c1coc2cc3OC(C)(C)C=Cc3cc2c1=O</smiles> is A methoxyisoflavone that is isoflavone substituted by a methoxy group at position 3', a prenyloxy group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as methoxyisoflavone .


The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O</smiles> is a diterpene glycoside that is rubusoside in which the hydroxy group at position 2 of the allylic beta-D-glucoside has been converted to the corresponding beta-D-glucoside. It is a natural herbal sweetener that is 250-300 times sweeter than sucrose (though with a bitter aftertaste), extracted from the Stevia rebaudiana plant native to South America. It has a role as a sweetening agent, an antioxidant, an antineoplastic agent, a hypoglycemic agent, an anti-inflammatory agent and a plant metabolite. It is a diterpene glycoside, an ent-kaurane diterpenoid, a beta-D-glucoside, a tetracyclic diterpenoid and a bridged compound. It derives from a steviol and a rubusoside.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp in which the configuration at the anomeric carbon of the glucose residue is beta. It has the role of epitope . It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp  .


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3[O-])O)O)O</smiles> is a flavonoid oxoanion that is the conjugate base of scutellarein, obtained by selective deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a scutellarein.


The molecule <smiles>[H][C@@]12[C@@H](O)[C@]3([H])C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C</smiles> <smiles>[H][C@@]12[C@@H](O)[C@]3([H])C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C</smiles> is A tetracycline that is the 6-methylene analogue of oxytetracycline, obtained by formal dehydration at position 6. It has the role of antibacterial drug . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as primary carboxamide  . It is also related to or classified as tetracyclines .


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O</smiles> is a 14-HDoHE(1-) that is the conjugate base of (14S)-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14S)-HDoHE. It is an enantiomer of a (14R)-HDoHE(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C</smiles> is 7H-Furo[3,2-g]chromen-7-one in which positions 2, 5, and 9 are substituted by methyl groups. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered orally in conjunction with UV-A for phototherapy treatment of vitiligo. After photoactivation it creates interstrand cross-links in DNA, inhibiting DNA synthesis and cell division, and can lead to cell injury; recovery from the cell injury may be followed by increased melanisation of the epidermis. It has a role as a photosensitizing agent and a dermatologic drug.


The molecule <smiles>COc1cc(ccc1OCC=C(C)C)-c1coc2cc3OC(C)(C)C=Cc3c(OC)c2c1=O</smiles> <smiles>COc1cc(ccc1OCC=C(C)C)-c1coc2cc3OC(C)(C)C=Cc3c(OC)c2c1=O</smiles> is A methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 5 and 3', a prenyloxy group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as methoxyisoflavone .


The molecule <smiles>C1=CC(=CC(=C1)[O-])/C=C/C(=O)O</smiles> is a 3-coumarate that is the conjugate base of trans-3-coumaric acid. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate base of a trans-3-coumaric acid.


The molecule <smiles>S(O)(=O)C=1C=C2OC(C(O)CC2=C([O-])C1)C3=CC(O)=C(OC)C=C3</smiles> <smiles>S(O)(=O)C=1C=C2OC(C(O)CC2=C([O-])C1)C3=CC(O)=C(OC)C=C3</smiles> is 3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-sulfino-3,4-dihydro-2H-1-benzopyran-5-olate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>COc1cc(ccc1OC[C@@H](O)C(C)(C)O)-c1coc2cc3OC(C)(C)C=Cc3cc2c1=O</smiles> <smiles>COc1cc(ccc1OC[C@@H](O)C(C)(C)O)-c1coc2cc3OC(C)(C)C=Cc3cc2c1=O</smiles> is A methoxyisoflavone that is isoflavone substituted by a methoxy group at position 3', a 2R,3-dihydroxy-3-methylbutoxyl group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as methoxyisoflavone .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=S)(O)O[C@H]6C[C@@H](O[C@@H]6CO)N7C=CC(=NC7=O)N)N8C=NC9=C8N=C(NC9=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)O</smiles> is a phosphorothioate oligonucleotide consisting of six deoxyguanosine, seven deoxycytidine, four deoxyadenosine and four thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence C-G-G-C-T-C-C-A-T-G-T-A-C-A-G-C-A-T-G-C-G. It has a role as an antigen and an antisense oligonucleotide.


The molecule <smiles>C1=CC2=C(C(=C1)Cl)N(C(=O)S2)CC(=O)[O-].[K+]</smiles> is the potassium salt of benazolin. It is used as a post-emergence herbicide for the control of annual weeds in crops. It has a role as an agrochemical, a herbicide and a synthetic auxin. It contains a benazolin(1-).


The molecule <smiles>CC(C)C1=C(C=C2C(=C1)[C@H]([C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid and a tetracyclic diterpenoid.


The molecule <smiles>COc1cc(ccc1OC[C@@H](O)C(C)(C)O)-c1coc2cc3OC(C)(C)C=Cc3c(OC)c2c1=O</smiles> <smiles>COc1cc(ccc1OC[C@@H](O)C(C)(C)O)-c1coc2cc3OC(C)(C)C=Cc3c(OC)c2c1=O</smiles> is A  methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 5 and 3', a 2R,3-dihydroxy-3-methylbutoxyl group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as methoxyisoflavone .


The molecule <smiles>C1=CC(=CC(=C1)O)/C=C/C(=O)O</smiles> is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-3 of the phenyl ring. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate acid of a 3-coumarate.


The molecule <smiles>C[C@H](CC/C=C(\\C)/CCC=C(C)C)/C=C/[C@@](C)(CC/C=C(\\C)/CCC=C(C)C)C=C</smiles> is a triterpene that is docosa-2,6,11,16,20-pentaene bearing six methyl substituents at positions 2, 6, 10, 13, 17 and 21 as well as a vinyl substituent at position 10 (with all-E-configuration). It has a role as a metabolite.


The molecule <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)C5=C([C@@H](C[C@@]34[H])OC)C(=O)N(CC([O-])=O)[C@H]5OC)[C@@]1(C)CCCC2(C)C</smiles> <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)C5=C([C@@H](C[C@@]34[H])OC)C(=O)N(CC([O-])=O)[C@H]5OC)[C@@]1(C)CCCC2(C)C</smiles> is rel-sodium 2-((1S,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-acetoxy-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,8,9,10,11,11a,11b,12,13,13a-tetradecahydro-1H-phenanthro[2,1-e]isoindol-2(3H,4H,5bH)-yl)acetate. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .


The molecule <smiles>C(CC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N)CCO</smiles> is a primary alcohol, a secondary alcohol, an amino dicarboxylic acid, a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E4. It is a conjugate acid of a 20-hydroxy-leukotriene E4(1-).


The molecule <smiles>CC(=O)CC(CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-5-oxohexanoic acid obtained by deprotonation of the carboxy group. It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It derives from a hexanoate. It is a conjugate base of a 3-hydroxy-5-oxohexanoic acid.


The molecule <smiles>CCCc1c(nc(C(C)C)c([C@@H](C)O)c1-c1ccc(F)cc1)C(C)C</smiles> <smiles>CCCc1c(nc(C(C)C)c([C@@H](C)O)c1-c1ccc(F)cc1)C(C)C</smiles> is A 4-aryl-5-(2-hydroxyalkyl)pyridine derivative used as a glucagon receptor antagonist. It has the role of glucagon receptor antagonist . It is also related to or classified as pyridines .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)C5=C([C@H](O)OC5=O)[C@@H](C[C@@]34[H])OC)[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)C5=C([C@H](O)OC5=O)[C@@H](C[C@@]34[H])OC)[C@@]1(C)CCCC2(C)C</smiles> is rel-(3R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3-hydroxy-4-methoxy-5b,8,8,11a,13a-pentamethyl-1-oxo-1,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydrochryseno[2,1-c]furan-13-yl acetate. It has the role of metabolite . It is also related to or classified as scalarane sesterterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 24 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide that is an undecasaccharide in which two tetrasaccharide branches, each formed from fucose, galactose, N-acetylglucosamine and mannose residues linked alpha(1->2), beta(1->3) and beta(1->2) respectively, are linked alpha(1->3) and alpha(1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is icosanoyl. A constituent of natural ganglioside GM2.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate.


The molecule <smiles>CO[C@@H]1OCC2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@]3(C)[C@@H]12</smiles> <smiles>CO[C@@H]1OCC2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@]3(C)[C@@H]12</smiles> is A  scalarane sesterterpenoid that is 12-epi-deoxoscalarin in which the hydroxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge,Hyattella species. It has the role of animal metabolite . Its functional parent is 12-epi-deoxoscalarin .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heteropentacyclic compound , scalarane sesterterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>C([C@H]([C@@H](C(=O)[O-])[NH3+])O)OP(=O)([O-])[O-]</smiles> is conjugate base of 4-(phosphonooxy)-L-threonine. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-(phosphonooxy)-L-threonine.


The molecule <smiles>CCC1=CC=C(C=C1)/C=C/2\\C(=O)NC(=S)S2</smiles> is a member of the class of thiazolidinones that is 2-sulfanylidene-1,3-thiazolidin-4-one which is substituted at position 5 by a (4-ethylphenyl)methylidene group. It is a cell permeable inhibitor of c-Myc-Max dimerization and exhibits antitumour effects in vivo. It downregulates c-Myc expression and upregulates CDK inhibitors, p21 and p27 resulting in the inhibition of proliferation, induction of apoptosis and cell cycle arrest in G0/G1 phase. It has a role as an apoptosis inducer and an antineoplastic agent. It is a thiazolidinone and an olefinic compound.


The molecule <smiles>CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C4CO[C@@H](O)[C@@H]4[C@@]3(C)[C@H](O)C[C@H]21</smiles> <smiles>CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C4CO[C@@H](O)[C@@H]4[C@@]3(C)[C@H](O)C[C@H]21</smiles> is A  scalarane sesterterpenoid that is 23-acetoxy-12-epi-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group. It has been isolated from the sponge, Hyattella species. It has the role of animal metabolite . Its functional parent is 23-acetoxy-12-epi-deoxoscalarin .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heteropentacyclic compound , scalarane sesterterpenoid .


The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=C(C=C1O)O)C2=CC3=C(O2)C=C(C=C3)O)/C)C</smiles> is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 6 and a 2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxyphenyl group at position 2. It has a role as a plant metabolite. It is a member of 1-benzofurans and a polyphenol.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>C1=CC(=CC=C1N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)[O-])N)O)S(=O)(=O)CCOS(=O)(=O)[O-]</smiles> is the organosulfonate oxoanion that is the tetraanionic form of the azo dye remazole black-GR. It has a role as a dye. It is an organosulfonate oxoanion, a sulfone and a bis(azo) compound.


The molecule <smiles>[H][C@]1(C[C@@H](O)C(=O)N1C)c1cccnc1</smiles> <smiles>[H][C@]1(C[C@@H](O)C(=O)N1C)c1cccnc1</smiles> is an N-alkylpyrrolidine that is cotinine substituted at position C-3 by a hydroxy group (the 3R,5S-diastereomer). Its functional parent is (-)-cotinine .    It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as pyridines , pyrrolidine alkaloid , N-alkylpyrrolidine .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O</smiles> is an organofluorine compound that is uridine bearing a fluoro substituent at position 5 on the uracil ring. It has the role of mutagen .  It is also related to or classified as organofluorine compound  . It is also related to or classified as uridines .


The molecule <smiles>CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C4CO[C@@H](O)[C@@H]4[C@@]3(C)[C@@H](C[C@H]21)OC(C)=O</smiles> <smiles>CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C4CO[C@@H](O)[C@@H]4[C@@]3(C)[C@@H](C[C@H]21)OC(C)=O</smiles> is A scalarane sesterterpenoid that is 12-epi-deoxoscalarin with an additional acetoxy group at position 23. It has been isolated from the sponge, Hyattella species. It has the role of animal metabolite . Its functional parent is 12-epi-deoxoscalarin .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heteropentacyclic compound , scalarane sesterterpenoid .


The molecule <smiles>C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC</smiles> is an indolocarbazole alkaloid and an organic heterooctacyclic compound. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It is a conjugate base of a staurosporinium.


The molecule <smiles>CC(C)(CO)C(O)C(=O)NCCC(O)=O</smiles> <smiles>CC(C)(CO)C(O)C(=O)NCCC(O)=O</smiles> is A member of the class of pantothenic acids that is an amide formed from pantoic acid and beta-alanine. It has the role of plant metabolite . It is a conjugate acid of pantothenate . It is also related to or classified as pantothenic acids .


The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3CO[C@@H](O)[C@@H]3[C@@]12C</smiles> <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3CO[C@@H](O)[C@@H]3[C@@]12C</smiles> is A  scalarane sesterterpenoid that is the deoxo derivative of 12-epi-scalarin. It has been isolated from the sponge,Hyattella species. It has the role of animal metabolite . Its functional parent is 12-epi-scalarin .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heteropentacyclic compound , scalarane sesterterpenoid .


The molecule <smiles>CC1C(=C(C(=O)N1C)C(=O)CCCCCCCCCCCC(C)C)O</smiles> is a pyrrolidinone that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-hydroxy-13-methyltetradecylidene moiety at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is an enol, a lactam and a member of pyrrolidin-2-ones.


The molecule <smiles>C1=CC(=C[N+](=C1)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N</smiles> is a nicotinamide dinucleotide that is NAD(+) in which the anomeric centre of the ribosylnicotinamide moiety has alpha- rather than beta-configuration It is a conjugate acid of an alpha-NAD(1-).


The molecule <smiles>CO[C@@H]1OCC2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]12</smiles> <smiles>CO[C@@H]1OCC2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]12</smiles> is A scalarane sesterterpenoid that is 12-epi-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group while the hydroxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge, Hyattella species. It has the role of animal metabolite . Its functional parent is 12-epi-scalarin . It is also related to or classified as organic heteropentacyclic compound , scalarane sesterterpenoid .


The molecule <smiles>C([C@H]([C@@H](C(=O)O)O)O)C(=O)C(=O)O</smiles> is a hexaric acid derivative that is adipic acid substituted at position 2 by an oxo group and at positions 4 and 5 by hydroxy groups (the D-threo-stereoisomer). It is a conjugate acid of a 3-deoxy-D-threo-hex-2-ulosarate(2-).


The molecule <smiles>C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N</smiles> is a homocystine in which both chiral centres have L configuration. It derives from a L-homocysteine. It is a tautomer of a L,L-homocystine zwitterion.


The molecule <smiles>CO[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]2(C)C2=C1C(=O)O[C@H]2O</smiles> <smiles>CO[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]2(C)C2=C1C(=O)O[C@H]2O</smiles> is A  scalarane sesterterpenoid isolated from the sponge, Hyattella species. It has the role of metabolite . It is also related to or classified as gamma-lactone  .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heteropentacyclic compound , scalarane sesterterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .


The molecule <smiles>C[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is the (R)-enantiomer of 3-hydroxybutanoyl-CoA. It has a role as a mouse metabolite. It derives from a (R)-3-hydroxybutyric acid. It is a conjugate acid of a (R)-3-hydroxybutanoyl-CoA(4-).


The molecule <smiles>C[C@@]1(CO)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@]2(C)[C@H]3COC(=O)C3=CC[C@@H]12</smiles> <smiles>C[C@@]1(CO)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@]2(C)[C@H]3COC(=O)C3=CC[C@@H]12</smiles> is A scalarane sesterterpenoid  that is 12-O-deacetyl-12-epi-19-deoxy-scalarin substituted by an additional hydroxy group at position 21. It has been isolated from the sponge, Hyattella species. It has the role of animal metabolite . Its functional parent is 12-epi-scalarin . It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heteropentacyclic compound , scalarane sesterterpenoid .


The molecule <smiles>[H][C@](C)(O)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(C)=O</smiles> <smiles>[H][C@](C)(O)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(C)=O</smiles> is A sphingomyelin in which the total number of carbons in the sphingoid base (R1) and fatty acyl (R2) groups is 32 with 1 double bond. It has the role of metabolite . It is also related to or classified as sphingomyelin  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine  .


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C</smiles> is the conjugate base of dolichyl N-acetyl-alpha-D-glucosaminyl phosphate arising from deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a dolichyl N-acetyl-alpha-D-glucosaminyl phosphate.


The molecule <smiles>CO[C@@H]1OC(=O)C2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@]3(C)[C@@H]12</smiles> <smiles>CO[C@@H]1OC(=O)C2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@]3(C)[C@@H]12</smiles> is A scalarane sesterterpenoid that is 12-epi-scalarin in which the hydorxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge, Hyattella species. It has the role of animal metabolite . Its functional parent is 12-epi-scalarin . It is also related to or classified as gamma-lactone  .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heteropentacyclic compound , scalarane sesterterpenoid .


The molecule <smiles>CC1=C(C(=NC=C1CO)C)O</smiles> is a pyridine ring substituted with methyl groups at positions 2 and 4, a hydroxyl at position 3, and a hydroxymethyl group at position 5. It has a role as a metabolite. It is a hydroxymethylpyridine, a member of methylpyridines and a monohydroxypyridine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is the organophosphate oxoanion that is the tetraanion of 7,8-dihydromonapterin 3-triphosphate; the major species at pH 7.3. It is a conjugate base of a 7,8-dihydromonapterin 3-triphosphate.


The molecule <smiles>CC(=CCC/C(=C/CSC[C@@H](C(=O)O)N)/C)C</smiles> is an S-hydrocarbyl-L-cysteine in which the hydrocarbyl component can be any polyprenyl group. It is a tautomer of a S-polyprenyl-L-cysteine zwitterion.


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CC\C=C/C\C=C/CCC)[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CC\C=C/C\C=C/CCC)[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC</smiles> is Bathymodiolamide B. It has the role of metabolite .  It is also related to or classified as fatty acid ester  . It is also related to or classified as polyunsaturated fatty ester .


The molecule <smiles>C[C@H]1CC[C@@H]2[C@H]([C@@H]3[C@@H]4[C@H]2[C@H]1C=C[C@@]4(C(=O)O3)O)C</smiles> is a sesquiterpene lactone isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a tertiary alcohol, an organic heterotetracyclic compound and a sesquiterpene lactone.


The molecule <smiles>CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@@H]2C[C@@H]3CCO[C@@H]3C2)O)S(=O)(=O)C4=CC=C(C=C4)CO</smiles> is an N,N-disubstituted toluene-p-sulfonamaide, with a structure close to that of darunavir. It is found to inhibit dimerization of HIV-1 protease subunits. It has a role as a HIV protease inhibitor. It is a cyclopentafuran, a carbamate ester and a sulfonamide.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCC\C=C/C\C=C/C\C=C/CCC)[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCC\C=C/C\C=C/C\C=C/CCC)[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC</smiles> is Bathymodiolamide A. It has the role of metabolite . It is also related to or classified as polyunsaturated fatty ester .


The molecule <smiles>CC(C)/C=C\\1/C(=O)N/C(=C\\C2=CC=CC=C2)/C(=O)N1</smiles> is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which the two hydrogen at position 3 and those at position 6 are replaced by benzylidene and isobutylidene groups (the 3Z,6Z-geoisomer). It has a role as a metabolite.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of 3-oxooctanedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxooctanedioyl-CoA.


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CC4=CC=CC=C4</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CC4=CC=CC=C4</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


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


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4</smiles> is 1-[[(3R,9R,10R)-16-[[anilino(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CC/C=C/C(=O)O)O</smiles> is a hydroxy fatty acid that is trans-2-heptenoic acid in which the 6-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from an (E)-hept-2-enoic acid.


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](OC1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](OC1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into their corresponding alpha-D-glucopyranosyl derivative. It is also related to or classified as glucotriose .


The molecule <smiles>CC1(CCC2=C(C3=C(C=C2O1)OC[C@@H]4[C@H]3OC5=C4C=C(C(=C5)O)CCC(C)(C)O)OC)C</smiles> is a member of the class of pterocarpan that is a cis-pterocarpan substituted by a hydroxy group at position 9, a 3-hydroxy-3-methylbutyl group at position 8, a methoxy group at position 1 and a dimethylpyran ring fused across positions 2 and 3. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of pterocarpans, a member of phenols and an aromatic ether.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CC[C@@H]1OC1(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CC[C@@H]1OC1(C)C</smiles> is A 2,3-epoxysqualene in which the chiral centre has S configuration. It is converted into lanosterol by lanosterol synthase (EC 5.4.99.7) in a key rate-limiting step in the biosynthesis of chloesterol, steroid hormones, and vitamin D. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as 2,3-epoxysqualene  .


The molecule <smiles>O[C@@H]1[C@@]2([C@]([C@]3([C@](CC2)([C@@]4([C@](C[C@@H](CC4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C([O-])=O)O)O)O)(CC3)[H])C)[H])[H])(CC1)[H])C</smiles> <smiles>O[C@@H]1[C@@]2([C@]([C@]3([C@](CC2)([C@@]4([C@](C[C@@H](CC4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C([O-])=O)O)O)O)(CC3)[H])C)[H])[H])(CC1)[H])C</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group  of 5alpha-androstane-3alpha,17beta-diol 3-glucosiduronic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


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


The molecule <smiles>CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt obtained by reaction of methiothepin with one equivalent of maleic acid. Potent 5-HT2 antagonist, also active as 5-HT1 antagonist. Differentiates 5-HT1D sub-types. Also displays affinity for rodent 5-HT5B, 5-HT5A, 5-HT7 and 5-HT6 receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively). It has a role as a serotonergic antagonist, a dopaminergic antagonist and an antipsychotic agent. It contains a methiothepin(2+).


The molecule <smiles>CCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O</smiles> is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as pentadecyl It is a conjugate acid of a 1-pentadecylglycerone 3-phosphate(2-).


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3O/C(/C(=O)C3C=C2)=C\C4=CC(O)=C(O)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3O/C(/C(=O)C3C=C2)=C\C4=CC(O)=C(O)C=C4)CO</smiles> is Sulfurein. It is also related to or classified as glycoside  . It is also related to or classified as aurones  .


The molecule <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O)[C@@H](O)[C@@H]1O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)CO</smiles> <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O)[C@@H](O)[C@@H]1O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)CO</smiles> is A trisaccharide that is lactose in which the hydroxy group at position 4 of the galactose ring has been converted into its alpha-L-fucopyranosyl derivative. Its functional parent is lactose . It is also related to or classified as trisaccharide .


The molecule <smiles>S(OC1=CC=C(/C=C\C=2C=C(OC3OC(C(O)C(O)C3O)CO)C=C(O)C2)C=C1)(O)(=O)=O</smiles> <smiles>S(OC1=CC=C(/C=C\C=2C=C(OC3OC(C(O)C(O)C3O)CO)C=C(O)C2)C=C1)(O)(=O)=O</smiles> is (E)-Resveratrol 3-glucoside 4'-sulfate. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@H](C3(C)C)O)O)C</smiles> is a pentacyclic triterpenoid that is 3alpha-hydroxy epimer of maslinic acid. Isolated from Prunella vulgaris and Isodon japonicus, it exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a dihydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.


The molecule <smiles>C[C@H](O)[C@H](C)O</smiles> <smiles>C[C@H](O)[C@H](C)O</smiles> is the (S,S) diastereoisomer of butane-2,3-diol. It is also related to or classified as butane-2,3-diol  .


The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)O)C)OS(=O)(=O)O</smiles> is an androstane sulfate that is 5alpha-androstan-3alpha,17beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It derives from a 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of a 5alpha-androstane-3alpha,17beta-diol disulfate anion and a 5alpha-androstane-3alpha,17beta-diol disulfate(2-).


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](N)C1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](N)C1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)CO</smiles> is an amino disaccharide consisting of 2-amino-2-deoxy-beta-D-glucopyranose and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is beta-D-glucosamine . Its functional parent is 2-amino-2-deoxy-D-glucopyranose . It is also related to or classified as amino disaccharide , aminoglycoside , primary amino compound , glycosylglucose derivative .


The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-39209. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCC/C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a tetradecenoyl-CoA having cis-tetradec-3-enoyl as the S-acyl group. It is a tetradecenoyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a cis-tetradec-3-enoyl-CoA(4-).


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1[NH3+])O)O)O)COP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of validamine 7-phosphate; major species at pH 7.3. It is a conjugate base of a validamine 7-phosphate.


The molecule <smiles>CC(=O)[C@](C)(O)C(O)=O</smiles> <smiles>CC(=O)[C@](C)(O)C(O)=O</smiles> is (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of (2S)-2-hydroxy-2-methyl-3-oxobutanoate . It is also related to or classified as 2-acetyllactic acid  .


The molecule <smiles>[201Tl]</smiles> <smiles>[201Tl]</smiles> is the radioactive isotope of thallium with relative atomic mass 200.9708 and half-life of 72.912 hours. It is also related to or classified as thallium atom  .


The molecule <smiles>OC(=O)C(=O)Cc1ccc(O)c(I)c1</smiles> <smiles>OC(=O)C(=O)Cc1ccc(O)c(I)c1</smiles> is A phenylpyruvic acid derivative having an iodo substituent at the 3-position and a hydroxy substituent at positions 4. Its functional parent is pyruvic acid . It is a conjugate acid of 4-hydroxy-3-iodophenylpyruvate . It is also related to or classified as organoiodine compound  .


The molecule <smiles>CC1=CC=C(C=C1)NC2=CC3=C(C=C2)N=C4C=C(C(=CC4=[N+]3C5=CC=CC=C5)N)C</smiles> is an organic cation consisting of 7-(4-methylanilino)phenazine carrying additional methyl, amino and phenyl substituents at positions 2, 3 and 5 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has a role as a histological dye. It is a member of phenazines and an organic cation.


The molecule <smiles>COC1=C(C2=C(C=C1)C(=O)C(=C(O2)C3=CC(=C(C=C3O)OC)OC)OC)OC</smiles> is a pentamethoxyflavone that is flavone substituted by methoxy groups at positions 3, 7, 8, 4' and 5' and a hydroxy group at position 2'. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a pentamethoxyflavone and a monohydroxyflavone. It derives from a flavone.


The molecule <smiles>[H][C@]12CCCC[C@]11CCN(C)[C@H]2Cc2ccc(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc12</smiles> <smiles>[H][C@]12CCCC[C@]11CCN(C)[C@H]2Cc2ccc(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc12</smiles> is A glucosiduronic acid derived from dextrorphan. Its functional parent is dextrorphan . It is also related to or classified as glucosiduronic acid .


The molecule <smiles>CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)O[C@@H](CC2=O)C4=CC(=C(C=C4)O)OC)O)C</smiles> is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 5 and 4', a methoxy group at position 3' , a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has a role as a metabolite and an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor. It is a dihydroxyflavanone, an extended flavonoid, a monomethoxyflavanone, a pyranochromane, a member of 4'-hydroxyflavanones and a member of 3'-methoxyflavanones.


The molecule <smiles>O[C@@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>O[C@@H](CCC([O-])=O)C([O-])=O</smiles> is A 2-hydroxyglutarate(2-) that has (2S)-configuration. It is also related to or classified as 2-hydroxyglutarate(2-)  .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CCC(=O)N)N)O)N</smiles> is an L-glutaminyl derivative that is the ester obtained by formal condensation of the carboxy group of L-glutamine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-glutamine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>S1CC(N(N=O)C1)C(O)=O</smiles> <smiles>S1CC(N(N=O)C1)C(O)=O</smiles> is N-Nitrosothiazolidine-4-carboxylic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[Si]</smiles> <smiles>[Si]</smiles> is silicon atom.  It is also related to or classified as nonmetal atom  . It is also related to or classified as metalloid atom , carbon group element atom .


The molecule <smiles>C(C(=O)NCC(=O)O)N</smiles> is a dipeptide formed from glycine residues. It has a role as a human metabolite. It derives from a glycine. It is a tautomer of a glycylglycine zwitterion.


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and D-galactopyranose residues joined by a (1->3) glycosidic bond. Its functional parent is N-acetyl-beta-D-glucosamine . Its functional parent is D-galactopyranose . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>C1=CC(=CC=C1C2=C(C=C3C(=CC(=O)C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)[O-])OC(=O)CC(=O)[O-])O)O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O</smiles> is a dicarboxylic acid anion obtained by deprotonation of the two carboxy groups and the 7-hydroxy group of salvianin. It is a conjugate base of a salvianin.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)C(=O)NC4CCCCC4)C(=O)C)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)C(=O)NC4CCCCC4)C(=O)C)CO</smiles> is LSM-39204. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-39212. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .