The molecule <smiles>[H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC1O[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](O)[C@H]1NC(C)=O)OCCCCCCCCCCCCCCCC</smiles> <smiles>[H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC1O[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](O)[C@H]1NC(C)=O)OCCCCCCCCCCCCCCCC</smiles> is an N-glycosylated dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl, the glycerol core has sn stereochemistry and the phosphoethanolamine unit is at position 3 and substituted on nitrogen with the branched nonasaccharide beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. Its functional parent is 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine . It is also related to or classified as N-glycosylated dialkylglycerophosphoethanolamine .


The molecule <smiles>[C@@H](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(COP(OCC[N+](C)(C)C)(=O)[O-])O</smiles> <smiles>[C@@H](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(COP(OCC[N+](C)(C)C)(=O)[O-])O</smiles> is A lysophosphatidylcholine 22:6 in which the remaining acyl group is (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is also related to or classified as 1-docosahexaenoyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A lysophosphatidylcholine 18:0 in which the acyl substituent is located at position 1 and is specified as stearoyl. It has the role of apoptosis inducer . It has the role of mouse metabolite . Its functional parent is octadecanoic acid . It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine  . It is also related to or classified as lysophosphatidylcholine 18:0  .


The molecule <smiles>CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A phosphatidylcholine 40:6 in which the acyl groups at C-1 and C-2 are (11Z)-octadecenoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. Its functional parent is cis-vaccenic acid . Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is also related to or classified as phosphatidylcholine 40:6  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoic acid. It is a conjugate acid of (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>[H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC1O[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@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[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@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[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](O)[C@H]1NC(C)=O)OCCCCCCCCCCCCCCCC</smiles> <smiles>[H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC1O[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@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[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@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[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](O)[C@H]1NC(C)=O)OCCCCCCCCCCCCCCCC</smiles> is an N-glycosylated dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl, the glycerol core has sn stereochemistry and the phosphoethanolamine unit is at position 3 and substituted on nitrogen with the branched undecasaccharide alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. Its functional parent is 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine . It is also related to or classified as N-glycosylated dialkylglycerophosphoethanolamine .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at C-1 and C-2 are hexadecanoyl and (13Z)-docosenoyl respectively. Its functional parent is hexadecanoic acid . Its functional parent is erucic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>CCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCC</smiles> <smiles>CCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCC</smiles> is A phosphatidylglycerol 12:0 in which the acyl groups at C-1 and C-2 are both hexanoyl. It is also related to or classified as phosphatidylglycerol 12:0  . It is also related to or classified as hexanoate ester  .


The molecule <smiles>CCCCCCCCCCC[C@@H](O)[C@H](C)N</smiles> <smiles>CCCCCCCCCCC[C@@H](O)[C@H](C)N</smiles> is A sphingoid that is tetradecasphinganine in which the terminal hydroxy group has been replaced by a hydrogen. It has the role of metabolite . Its functional parent is tetradecasphinganine .  It is also related to or classified as sphingoid  . It is also related to or classified as amino alcohol .


The molecule <smiles>COC1=C(Cc2c[nH]c3c(CC=C(C)C)cccc23)N2O[Fe-3]34(ON5C(Cc6c[nH]c7c(CC=C(C)C)cccc67)=C(OC)N=C(C)C5=[O+]3)(ON3C(Cc5c[nH]c6c(CC=C(C)C)cccc56)=C(OC)N=C(C)C3=[O+]4)[O+]=C2C(C)=N1</smiles> <smiles>COC1=C(Cc2c[nH]c3c(CC=C(C)C)cccc23)N2O[Fe-3]34(ON5C(Cc6c[nH]c7c(CC=C(C)C)cccc67)=C(OC)N=C(C)C5=[O+]3)(ON3C(Cc5c[nH]c6c(CC=C(C)C)cccc56)=C(OC)N=C(C)C3=[O+]4)[O+]=C2C(C)=N1</smiles> is an iron(III) hydroxamate based pigment isolated from Aspergillus terreus and later found in Aspergillus fumigatus. It has the role of metabolite .  It is also related to or classified as iron(III) hydroxamate  . It is also related to or classified as indoles , pyrazines .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  .


The molecule <smiles>NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> <smiles>NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> is A dipeptide formed from glycine and L-arginine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\CCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\CCCCCCCCC</smiles> is an N-acyl-C14 sphingosine 1-phosphoethanolamine where the acyl group is octadecanoyl. It has the role of metabolite . It is also related to or classified as N-acyl-C14 sphingosine 1-phosphoethanolamine  .


The molecule <smiles>OC[C@@]1(O)CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O</smiles> <smiles>OC[C@@]1(O)CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O</smiles> is A UDP-D-apiose in which the anomeric centre of the apiose fragment has alpha-configuration. It is a conjugate acid of UDP-alpha-D-apiose(2-) . It is also related to or classified as UDP-D-apiose  .


The molecule <smiles>OC[C@@]1(O)CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O</smiles> <smiles>OC[C@@]1(O)CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O</smiles> is A UDP-D-apiose(2-) in which the anomeric centre of the apiose fragment has alpha-configuration. It is also related to or classified as UDP-D-apiose(2-)  .


The molecule <smiles>COC1=C(Cc2c[nH]c3c(cccc23)\C=C\C(C)=C)N2O[Fe-3]34(ON5C(Cc6c[nH]c7c(cccc67)\C=C\C(C)=C)=C(OC)N=C(C)C5=[O+]3)(ON3C(Cc5c[nH]c6c(cccc56)\C=C\C(C)=C)=C(OC)N=C(C)C3=[O+]4)[O+]=C2C(C)=N1</smiles> <smiles>COC1=C(Cc2c[nH]c3c(cccc23)\C=C\C(C)=C)N2O[Fe-3]34(ON5C(Cc6c[nH]c7c(cccc67)\C=C\C(C)=C)=C(OC)N=C(C)C5=[O+]3)(ON3C(Cc5c[nH]c6c(cccc56)\C=C\C(C)=C)=C(OC)N=C(C)C3=[O+]4)[O+]=C2C(C)=N1</smiles> is an iron(III) hydroxamate that is astechrome in which the 3-methylbut-2-en-1-yl groups have been oxidised to 3-methylbuta-1,3-dien-1-yl groups. First isolated from Aspergillus fumigatus. It has the role of metabolite . Its functional parent is astechrome .  It is also related to or classified as iron(III) hydroxamate  . It is also related to or classified as indoles , pyrazines .


The molecule <smiles>[H][C@]12C3C(=C)C=C(C)C1[C@]3(C)CCCC2(C)C</smiles> <smiles>[H][C@]12C3C(=C)C=C(C)C1[C@]3(C)CCCC2(C)C</smiles> is A sesquiterpene that is tricyclo[5.4.0.0(2,8)]undec-9-ene substituted by methyl groups at positions 2, 6, 6, and 9 as well as a methylidene group at position 11. It has the role of metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as polycyclic olefin , bridged compound .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CC[C@@H](O)[C@H](C)N</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CC[C@@H](O)[C@H](C)N</smiles> is A sphingoid that is 1-deoxysphinganine having cis-double bonds at positions 6, 9, 12, and 15. It has the role of metabolite . Its functional parent is 1-deoxysphinganine .  It is also related to or classified as sphingoid  . It is also related to or classified as amino alcohol .


The molecule <smiles>NCC(=O)N[C@@H](CCC(N)=O)C(O)=O</smiles> <smiles>NCC(=O)N[C@@H](CCC(N)=O)C(O)=O</smiles> is A dipeptide formed from glycine and L-glutamine residues. It has the role of metabolite . It has the role of protective agent . It is also related to or classified as dipeptide  .


The molecule <smiles>NCC(=O)N[C@@H](CC(N)=O)C(O)=O</smiles> <smiles>NCC(=O)N[C@@H](CC(N)=O)C(O)=O</smiles> is A dipeptide formed from glycine and L-asparagine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CCCCCCCCCCCCC(O)\C=C\[C@@H](O)[C@@H](N)CO</smiles> <smiles>CCCCCCCCCCCCC(O)\C=C\[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is sphingosine with an additional hydroxy group at position 6. It has the role of metabolite . Its functional parent is sphingosine .   It is also related to or classified as sphingoid  . It is also related to or classified as amino alcohol , triol .


The molecule <smiles>CC(CC\C=C(/C)CCCC(C)C(O)CC=C(C)C)C[C@@H](O)[C@@H](N)CO</smiles> <smiles>CC(CC\C=C(/C)CCCC(C)C(O)CC=C(C)C)C[C@@H](O)[C@@H](N)CO</smiles> is an amino alcohol that is 2-aminooctadeca-8,16-diene-1,3,14-triol substituted by methyl groups at positions 5, 9, 13 and 17 (the 2S,3R,8E stereoisomer). It has the role of metabolite .  It is also related to or classified as sphingoid  . It is also related to or classified as amino alcohol .


The molecule <smiles>NCC(=O)N[C@H](CC(O)=O)C(O)=O</smiles> <smiles>NCC(=O)N[C@H](CC(O)=O)C(O)=O</smiles> is A dipeptide formed from glycine and D-aspartic acid residues. It is also related to or classified as dipeptide  .


The molecule <smiles>C[C@H](O)[C@@H](NC(=O)CN)C(O)=O</smiles> <smiles>C[C@H](O)[C@@H](NC(=O)CN)C(O)=O</smiles> is A dipeptide formed from glycine and D-threonine residues. It is also related to or classified as dipeptide  .


The molecule <smiles>C[C@@H](NC(=O)CN)C(O)=O</smiles> <smiles>C[C@@H](NC(=O)CN)C(O)=O</smiles> is A dipeptide formed from glycine and D-alanine residues. It is also related to or classified as dipeptide  .


The molecule <smiles>NCC(=O)N[C@H](CO)C(O)=O</smiles> <smiles>NCC(=O)N[C@H](CO)C(O)=O</smiles> is A dipeptide formed from glycine and D-serine residues. It is also related to or classified as dipeptide  .


The molecule <smiles>CC(C)[C@@H](NC(=O)CN)C(O)=O</smiles> <smiles>CC(C)[C@@H](NC(=O)CN)C(O)=O</smiles> is A dipeptide formed from glycine and D-valine residues. It is also related to or classified as dipeptide  .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)CN)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)CN)C(O)=O</smiles> is A dipeptide formed from glycine and L-isoleucine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CC(C)C[C@H](NC(=O)CNC(=O)CN)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)CNC(=O)CN)C(O)=O</smiles> is A tripeptide composed of glycine, glycine and L-leucine residues joined in sequence. It has the role of metabolite . It is also related to or classified as tripeptide  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C</smiles> is A cholesterol ester with the acyl group as (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenyl. It has the role of mouse metabolite . Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is also related to or classified as CE(22:5)  .


The molecule <smiles>CC(C)C[C@@H](NC(=O)CNC(=O)CN)C(O)=O</smiles> <smiles>CC(C)C[C@@H](NC(=O)CNC(=O)CN)C(O)=O</smiles> is A tripeptide composed of glycine, glycine and D-leucine residues joined in sequence. It is also related to or classified as tripeptide  .


The molecule <smiles>NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> <smiles>NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A tripeptide composed of glycine, glycine and L-phenylalanine residues joined in sequence. It has the role of metabolite . It is also related to or classified as tripeptide  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12COC(C)=O)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12COC(C)=O)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O</smiles> is A hydroxycalciol that is calcitriol with an acetoxy group at C-18. It has the role of metabolite . Its functional parent is calcitriol .  It is also related to or classified as hydroxycalciol  . It is also related to or classified as triol , D3 vitamins .


The molecule <smiles>[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12COC(C)=O)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C</smiles> <smiles>[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12COC(C)=O)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C</smiles> is A hydroxycalciol that is calciol with an additional hydroxy group at position C-1 and an acetoxy group at C-18. It has the role of metabolite . It is also related to or classified as diol  . It is also related to or classified as hydroxycalciol  . It is also related to or classified as D3 vitamins .


The molecule <smiles>C[C@H](NC(=O)CNC(=O)CN)C(O)=O</smiles> <smiles>C[C@H](NC(=O)CNC(=O)CN)C(O)=O</smiles> is A tripeptide composed of glycine, glycine and L-alanine residues joined in sequence. It has the role of metabolite . It is also related to or classified as tripeptide  .


The molecule <smiles>CC(C)[C@H](NC(=O)CN)C(O)=O</smiles> <smiles>CC(C)[C@H](NC(=O)CN)C(O)=O</smiles> is A dipeptide formed from glycine and L-valine residues. It has the role of human metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CC(C)c1nc2nc(N)nc(N)c2nc1C(C)C</smiles> <smiles>CC(C)c1nc2nc(N)nc(N)c2nc1C(C)C</smiles> is A member of the class of pteridines that is pteridine in which the hydrogens at positions 2 and 4 are replaced by amino groups, whilst those at positions 6 and 7 are replaced by isopropyl groups. It has the role of vibriostatic agent . It has the role of antifolate . It is also related to or classified as pteridines , primary amino compound .


The molecule <smiles>C[C@@H](O)[C@H](NC(=O)CN)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](NC(=O)CN)C(O)=O</smiles> is A dipeptide formed from glycine and L-threonine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CCC(O)CCCCCCC[C@@H]1CC[C@@H](O)[C@@H](CO)N1</smiles> <smiles>CCC(O)CCCCCCC[C@@H]1CC[C@@H](O)[C@@H](CO)N1</smiles> is A  piperidine alkaloid that is a hydroxypiperidine with a hydroxy group at position C-3, a hydroxymethyl group at C-2, and an 8-hydroxydecyl group at C-6. It has the role of metabolite . It is also related to or classified as piperidine alkaloid , hydroxypiperidine .


The molecule <smiles>CO[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO</smiles> <smiles>CO[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO</smiles> is A D-aldohexose that is D-glucose in which the hydrogen of the hydroxy group at position 3 has been substituted by a methyl group. It is a non-metabolisable glucose analogue that is not phosphorylated by hexokinase and is used as a marker to assess glucose transport by evaluating its uptake within various cells and organ systems. Its functional parent is aldehydo-D-glucose . It is also related to or classified as D-aldohexose derivative .


The molecule <smiles>N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A dipeptide formed from L-histidine and L-glutamic acid residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A dipeptide formed from L-histidine and L-aspartic acid residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>OC(=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>OC(=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O</smiles> is A member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 5 are replaced by nitro groups. It is also related to or classified as benzoic acids , C-nitro compound .


The molecule <smiles>NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is A dipeptide formed from glycine and L-tryptophan residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)C[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)C[C@@H]1O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-beta-L-colitose. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>[O-]C(=O)C(Cl)=C</smiles> <smiles>[O-]C(=O)C(Cl)=C</smiles> is A monocarboxylic acid anion that is the conjugate base of 2-chloroacrylic acid obtained by deprotonation of the carboxy group. It has the role of nitric oxide synthase activator . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[H][C@]1(CNC(=[NH2+])N1)C[C@H]([NH3+])C([O-])=O</smiles> <smiles>[H][C@]1(CNC(=[NH2+])N1)C[C@H]([NH3+])C([O-])=O</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of L-enduracididine. It is a conjugate acid of L-enduracididine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C=C2)[C@H](C)CCC(O)=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C=C2)[C@H](C)CCC(O)=O</smiles> is A dihydroxy-5beta-cholanic acid that is deoxycholic acid with a double bond at position 6. It has the role of metabolite . Its functional parent is deoxycholic acid . It is also related to or classified as dihydroxy-5beta-cholanic acid , bile acid .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@@H](OCCCCO)[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@@H](OCCCCO)[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O</smiles> is A hydroxycalciol that is calcitriol with a 4-hydroxybutoxy group at position 2. It has the role of metabolite . Its functional parent is calcitriol .  It is also related to or classified as hydroxycalciol  . It is also related to or classified as tetrol , D3 vitamins .


The molecule <smiles>NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> <smiles>NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A tripeptide composed of one glycine and two L-phenylalanine residues joined in sequence. It has the role of metabolite . It is also related to or classified as tripeptide  .


The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C)[C@H](C)OC[C@H](O)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C)[C@H](C)OC[C@H](O)C(C)C</smiles> is A hydroxy seco-steroid that is calciol with C-22 replaced with an oxygen atom, and additional hydroxy groups at positions 1 and 24. It has the role of metabolite . Its functional parent is calciol . It is also related to or classified as ether  . It is also related to or classified as triol , hydroxy seco-steroid .


The molecule <smiles>C[C@H](Cl)C([O-])=O</smiles> <smiles>C[C@H](Cl)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of (S)-2-chloropropanoic acid obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A dTDP-D-fucose(2-) in which the anomeric centre of the fucose fragment has alpha-configuration. It is also related to or classified as dTDP-D-fucose(2-)  .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)CC1=O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)CC1=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>NC(=[NH2+])NCC[C@H](O)[C@H]([NH3+])C([O-])=O</smiles> <smiles>NC(=[NH2+])NCC[C@H](O)[C@H]([NH3+])C([O-])=O</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (3S)-3-hydroxy-L-arginine. It is a conjugate acid of (3S)-3-hydroxy-L-arginine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>OS(=O)(=O)c1cccc(c1)S(O)(=O)=O</smiles> <smiles>OS(=O)(=O)c1cccc(c1)S(O)(=O)=O</smiles> is A member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at positions 1 and 3 respectively. It has the role of metabolite . It is also related to or classified as benzenesulfonic acids .


The molecule <smiles>O[C@H](C(=O)C([O-])=O)c1ccccc1</smiles> <smiles>O[C@H](C(=O)C([O-])=O)c1ccccc1</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of (S)-3-hydroxy-2-oxo-3-phenylpropanoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCC(O)=O</smiles> is A prostanoid that is prostaglandin F1alpha lacking two methylenes in the carboxyalkyl chain and bearing an oxo group at the 6-position. It has the role of metabolite . Its functional parent is prostaglandin F1alpha . It is also related to or classified as prostanoid  . It is also related to or classified as secondary alcohol  . It is also related to or classified as 4-oxo monocarboxylic acid .


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A dTDP-D-fucose in which the anomeric centre of the fucose fragment has alpha-configuration. Its functional parent is alpha-D-fucose . It is a conjugate acid of dTDP-alpha-D-fucose(2-) . It is also related to or classified as dTDP-D-fucose  .


The molecule <smiles>OS(=O)(=O)c1ccccc1S(O)(=O)=O</smiles> <smiles>OS(=O)(=O)c1ccccc1S(O)(=O)=O</smiles> is A member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at positions 1 and 2 respectively. It is also related to or classified as benzenesulfonic acids .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CC(O)=O</smiles> is A prostanoid that is prostaglandin E2 lacking two methylenes in the carboxyalkyl chain. It has the role of metabolite .  It is also related to or classified as prostanoid  . It is also related to or classified as secondary alcohol  . It is also related to or classified as monocarboxylic acid , cyclic ketone .


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)CC1=O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)CC1=O</smiles> is A GDP-sugar having 4-dehydro-3,6-dideoxy-alpha-D-mannose as the sugar fragment. Its functional parent is GDP-alpha-D-mannose . It is a conjugate acid of GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose(2-) . It is also related to or classified as GDP-sugar  .


The molecule <smiles>[H][C@@]12CC[C@H](N1C(=O)C2)C([O-])=O</smiles> <smiles>[H][C@@]12CC[C@H](N1C(=O)C2)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of (3S,5S)-carbapenam-3-carboxylic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>OS(=O)(=O)c1ccc(cc1)S(O)(=O)=O</smiles> <smiles>OS(=O)(=O)c1ccc(cc1)S(O)(=O)=O</smiles> is A member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at position 1 and 4 respectively. It is also related to or classified as benzenesulfonic acids .


The molecule <smiles>C[C@H](Cl)C(O)=O</smiles> <smiles>C[C@H](Cl)C(O)=O</smiles> is A monocarboxylic acid that is propanoic acid substituted at position 2 by a chloro group (the S-enantiomer). It has the role of neurotoxin . Its functional parent is propionic acid . It is a conjugate acid of (S)-2-chloropropanoate . It is also related to or classified as monocarboxylic acid , chlorocarboxylic acid .


The molecule <smiles>CC(O)CCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCC(O)=O</smiles> <smiles>CC(O)CCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCC(O)=O</smiles> is A prostanoid that is 2,3-dinor-6-oxo-prostaglandin F1alpha in which a hydrogen at position 19 is replaced by a hydroxy group. It has the role of metabolite . Its functional parent is 2,3-dinor-6-oxoprostaglandin F1alpha . It is also related to or classified as prostanoid  . It is also related to or classified as secondary alcohol  . It is also related to or classified as 4-oxo monocarboxylic acid .


The molecule <smiles>C1CNC2CCCN2C1</smiles> <smiles>C1CNC2CCCN2C1</smiles> is an azabicycloalkane that consists of a hexahydropyrimidine ring fused with a cyclopentane ring at positions 2 and 3. It has the role of metabolite . It is also related to or classified as azabicycloalkane .


The molecule <smiles>CC(C)=CCc1cc(ccc1O)C(=O)Nc1c([O-])c2ccc(O)cc2oc1=O</smiles> <smiles>CC(C)=CCc1cc(ccc1O)C(=O)Nc1c([O-])c2ccc(O)cc2oc1=O</smiles> is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of 8-desmethylnovobiocic acid. It is also related to or classified as organic anion .


The molecule <smiles>[H][C@]1(CNC(=[NH2+])N1)[C@H](O)[C@H]([NH3+])C([O-])=O</smiles> <smiles>[H][C@]1(CNC(=[NH2+])N1)[C@H](O)[C@H]([NH3+])C([O-])=O</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (3S)-3-hydroxy-L-enduracididine. It is a conjugate acid of (3S)-3-hydroxy-L-enduracididine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>OC(=O)C(Cl)=C</smiles> <smiles>OC(=O)C(Cl)=C</smiles> is A chlorocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by chlorine. It has the role of metabolite . Its functional parent is acrylic acid . It is a conjugate acid of 2-chloroacrylate . It is also related to or classified as chlorocarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>Cn1cnc2nc[nH]c2c1=O</smiles> <smiles>Cn1cnc2nc[nH]c2c1=O</smiles> is A methylhypoxanthine that is hypoxanthine with the methyl group at position 1. It has the role of human urinary metabolite . It has the role of rat metabolite . It is also related to or classified as methylhypoxanthine  .


The molecule <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)C[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)C[C@@H]1O</smiles> is A GDP-sugar having beta-L-colitose as the sugar fragment. Its functional parent is colitose . It is a conjugate acid of GDP-beta-L-colitose(2-) . It is also related to or classified as GDP-sugar  .


The molecule <smiles>[H][C@]1(CNC(=N)N1)C[C@H](N)C(O)=O</smiles> <smiles>[H][C@]1(CNC(=N)N1)C[C@H](N)C(O)=O</smiles> is an L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is substituted by a 2-iminoimidazolidin-4-yl group. It is also related to or classified as imidazolidines , non-proteinogenic L-alpha-amino acid , L-histidine derivative .


The molecule <smiles>OCCC(O)(O)C(O)=O</smiles> <smiles>OCCC(O)(O)C(O)=O</smiles> is A hydroxybutyric acid that is butyric acid  substituted by hydroxy groups at positions 2, 2 and 4. It has the role of metabolite . Its functional parent is butyric acid . It is also related to or classified as hydroxybutyric acid , triol .


The molecule <smiles>O[C@@H]1CC(=O)[C@H](CCC(O)=O)[C@H]1CCC(=O)CCCCC(O)=O</smiles> <smiles>O[C@@H]1CC(=O)[C@H](CCC(O)=O)[C@H]1CCC(=O)CCCCC(O)=O</smiles> is A prostanoid that is prostaglandin E2 in which the acyclic hydroxy group has been oxidised to the corresponding ketone, the methyl group has been oxidised to the corresponding carboxylic acid and the 6-carboxyhexenyl group has been oxidatively cleaved to a 2-carboxyethyl group. It is the major urinary metabolite of prostaglandin E2. It has the role of metabolite . It is also related to or classified as prostanoid  . It is also related to or classified as secondary alcohol  .   It is also related to or classified as diketone  . It is also related to or classified as oxo dicarboxylic acid , cyclic ketone .


The molecule <smiles>[H][C@]1(CNC(=N)N1)[C@H](O)[C@H](N)C(O)=O</smiles> <smiles>[H][C@]1(CNC(=N)N1)[C@H](O)[C@H](N)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-serine substituted at position 3 by a 2-iminoimidazolidin-4-yl group. It is also related to or classified as imidazolidines , non-proteinogenic L-alpha-amino acid , L-arginine derivative , L-histidine derivative .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCc1n[nH]c(-c2ccc(OC)cc2)c1-c1ccccc1O</smiles> <smiles>CCc1n[nH]c(-c2ccc(OC)cc2)c1-c1ccccc1O</smiles> is A pyrazole that is 1H-pyrazole bearing an ethyl group at position 3, a 2-hydroxyphenyl group at position 2, and a 4-methoxyphenyl group at position 5. It has the role of metabolite .   It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , pyrazoles .


The molecule <smiles>OC(=O)[C@@H]1CSC(CS(O)(=O)=O)N1</smiles> <smiles>OC(=O)[C@@H]1CSC(CS(O)(=O)=O)N1</smiles> is A thiazolidinemonocarboxylic acid  that is L-thioproline with a sulfomethyl group at position 2. It has the role of metabolite . Its functional parent is L-thioproline . It is also related to or classified as organosulfonic acid  . It is also related to or classified as thioproline  . It is also related to or classified as thiazolidinemonocarboxylic acid .


The molecule <smiles>OC(C(O)C(O)=O)C(OP(O)(O)=O)C(O)C(O)=O</smiles> <smiles>OC(C(O)C(O)=O)C(OP(O)(O)=O)C(O)C(O)=O</smiles> is an alpha,omega-dicarboxylic acid and phosphate monoester that is adipic acid with a phosphate group at position 4 and hydroxy groups at positions 2, 3, and 5. It has the role of metabolite . Its functional parent is adipic acid .   It is also related to or classified as phosphate monoester  . It is also related to or classified as triol , alpha,omega-dicarboxylic acid .


The molecule <smiles>COC(=O)[C@@H](N)CCCN(c1ccc(cc1)[N+]([O-])=O)c1ccc(cc1)[N+]([O-])=O</smiles> <smiles>COC(=O)[C@@H](N)CCCN(c1ccc(cc1)[N+]([O-])=O)c1ccc(cc1)[N+]([O-])=O</smiles> is N5-Dinitrophenyl-L-ornithine methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>N[C@@H]([C@@H](O)CCNC(N)=N)C(O)=O</smiles> <smiles>N[C@@H]([C@@H](O)CCNC(N)=N)C(O)=O</smiles> is A hydroxy-L-arginine in which the hydroxy group is located at position 3 (the 3S-diastereomer).   It is also related to or classified as secondary alcohol  . It is also related to or classified as guanidines , hydroxy-L-arginine .


The molecule <smiles>O=C(\C=C\S(=O)(=O)c1ccccc1)c1ccccc1</smiles> <smiles>O=C(\C=C\S(=O)(=O)c1ccccc1)c1ccccc1</smiles> is A sulfone that is 1-phenyl-2-propenone with a phenylsulfonyl group at position 3. It has the role of metabolite . It is also related to or classified as sulfone  . It is also related to or classified as enone  . It is also related to or classified as aromatic ketone .


The molecule <smiles>[H][C@@]12CC[C@H](N1C(=O)C2)C(O)=O</smiles> <smiles>[H][C@@]12CC[C@H](N1C(=O)C2)C(O)=O</smiles> is A carbapenam substituted at position 3 by a carboxy group (the 3S,5S-diastereomer). It is a conjugate acid of (3S,5S)-carbapenam-3-carboxylate . It is also related to or classified as carbapenam  .


The molecule <smiles>O[C@@H]1C[C@H](O)[C@H](C\C=C/CCCC(O)=O)[C@H]1CCC(=O)CCCCC(O)=O</smiles> <smiles>O[C@@H]1C[C@H](O)[C@H](C\C=C/CCCC(O)=O)[C@H]1CCC(=O)CCCCC(O)=O</smiles> is A member of the class of prostaglandins Falpha that is 15-oxo-prostaglandin F2alpha in which the methyl group has been oxidised to the corresponding carboxylic acid and in which the double bond at positions 13-14 has been reduced to a single bond. It has the role of metabolite . Its functional parent is 15-oxoprostaglandin F2alpha . It is also related to or classified as ketone  . It is also related to or classified as prostaglandins Falpha  . It is also related to or classified as oxo dicarboxylic acid .


The molecule <smiles>CC1(C)Nc2[nH]c(N)nc(=O)c2N=C1CO</smiles> <smiles>CC1(C)Nc2[nH]c(N)nc(=O)c2N=C1CO</smiles> is A dihydropterin that is 2-amino-6-hydroxymethyl-7,8-dihydropteridin-4-one with two methyl substituents at position 7. It has the role of metabolite . Its functional parent is 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-one . It is also related to or classified as dihydropterin .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxo-octacosanoyl-CoA (3-oxomontanoyl-CoA). It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  . It is also related to or classified as very long-chain 3-oxoacyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N</smiles> is A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-octacosanoic acid (3-oxomontanoic acid). It is a conjugate acid of 3-oxo-octacosanoyl-CoA(4-) .  It is also related to or classified as 3-oxo-fatty acyl-CoA  . It is also related to or classified as ultra-long-chain fatty acyl-CoA .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[C@]1([C@@](C(OC1)=O)(C(CCCCC(C)C)=O)[H])(CO)[H]</smiles> <smiles>[C@]1([C@@](C(OC1)=O)(C(CCCCC(C)C)=O)[H])(CO)[H]</smiles> is A butan-4-olide that is gamma-butyrolactone with a 6-methylheptanoyl substituent at position 3 and a hydroxymethyl substituent at position 4 (the 3R,4R-stereoisomer). It has the role of metabolite . Its functional parent is gamma-butyrolactone . It is also related to or classified as primary alcohol  . It is also related to or classified as butan-4-olide .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O[C@H]1C[C@@H](O)[C@H](CCC(=O)CCCCC(O)=O)[C@H]1CCC(O)=O</smiles> <smiles>O[C@H]1C[C@@H](O)[C@H](CCC(=O)CCCCC(O)=O)[C@H]1CCC(O)=O</smiles> is A prostanoid that is prostaglandin E2-UM in which the oxo group at position 9 has been reduced to the corresponding alcohol (alpha-configuration). It has the role of metabolite . It is also related to or classified as ketone  . It is also related to or classified as prostanoid  . It is also related to or classified as secondary alcohol  . It is also related to or classified as oxo dicarboxylic acid .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)CO</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)CO</smiles> is A 2-monoglyceride where the acyl group is (9Z)-octadecenoyl. Its functional parent is oleic acid . It is also related to or classified as 2-acylglycerol 18:1  . It is also related to or classified as monooleoylglycerol  .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-N-acetyl-alpha-D-perosamine. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCC(O)=O</smiles> <smiles>CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCC(O)=O</smiles> is A prostanoid that is prostaglandin F2alpha  which is lacking two methylenes in the carboxyalkyl chain and in which the hydroxy group at position 15 has been oxidised to the corresponding ketone. It has the role of metabolite . It is also related to or classified as prostanoid  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as oxo monocarboxylic acid .


The molecule <smiles>O(C(=O)CCCCCCC/C=C\CCCCCC)[C@H](COC(CCCCCCCCCCCCCCC)=O)COP(=O)([O-])OCC[N+](C)(C)C</smiles> <smiles>O(C(=O)CCCCCCC/C=C\CCCCCC)[C@H](COC(CCCCCCCCCCCCCCC)=O)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is A phosphatidylcholine 32:1 in which the acyl groups at C-1 and C-2 are hexadecanoyl and (9Z)-hexadec-9-enoyl respectively. It has the role of mouse metabolite . Its functional parent is hexadecanoic acid . Its functional parent is palmitoleic acid . It is also related to or classified as phosphatidylcholine 32:1  . It is also related to or classified as 1-acyl-2-palmitoleoyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>O[C@H](C(=O)C(O)=O)c1ccccc1</smiles> <smiles>O[C@H](C(=O)C(O)=O)c1ccccc1</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid in which two of the methyl hydrogens are substituted by phenyl and hydroxy groups (the S-enantiomer). Its functional parent is pyruvic acid . It is a conjugate acid of (S)-3-hydroxy-2-oxo-3-phenylpropanoate . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as 3-hydroxy monocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO</smiles> is A 1-O-alkyl-sn-glycerol that has octadecyl as the alkyl group. The S enantiomer of batilol. It is also related to or classified as 1-O-alkyl-sn-glycerol  . It is also related to or classified as batilol  .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1CCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1CCC(O)=O</smiles> is A monocarboxylic acid that is thromboxane B1 which is lacking four methylenes in the carboxyalkyl chain. It is a urinary metabolite of thromboxane B2. It has the role of rat metabolite . Its functional parent is thromboxane B1 . It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as thromboxanes B  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCOC[C@@H](O)CO</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCOC[C@@H](O)CO</smiles> is A 1-O-alkyl-sn-glycerol that has octadec-9-en-1-yl as the alkyl group. The S enantiomer of selachyl alcohol. It is also related to or classified as 1-O-alkyl-sn-glycerol  . It is also related to or classified as (9Z)-1-O-octadec-9-enyl glycerol  .


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](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](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](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1[NH3+]</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1[NH3+]</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the 4-amino group of GDP-4-amino-4,6-dideoxy-alpha-D-mannose. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxo-(11Z)-eicosa-11-enoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  .


The molecule <smiles>CC(=O)NC1=CO[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)NC1=CO[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is A glycal derivative that is 1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol substituted by an acetylamino group at position 2. It has the role of metabolite . It is also related to or classified as acetamides , glycal derivative .


The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is an ionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-archaetidyl-1D-myo-inositol 3-phosphate. It is also related to or classified as anionic phospholipid .


The molecule <smiles>[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCC</smiles> <smiles>[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A phosphatidylethanolamine 32:1 in which the acyl groups at C-1 and C-2 are hexadecanoyl and (9Z)-hexadec-9-enoyl respectively. It is also related to or classified as phosphatidylethanolamine 32:1 zwitterion  .


The molecule <smiles>[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC</smiles> <smiles>[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) ion in which the acyl groups at C-1 and C-2 are hexadecanoyl and (9Z)-hexadec-9-enoyl respectively. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-)  .


The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of CDP-2,3-bis-O-(phytanyl)-sn-glycerol. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is an ionic phospholipid that is the conjugate base of 1-archaetidyl-D-myo-inositol, obtained by deprotonation of the phosphate OH group. It is also related to or classified as anionic phospholipid .


The molecule <smiles>CC(C)=CCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O)cc2oc1=O</smiles> <smiles>CC(C)=CCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O)cc2oc1=O</smiles> is A hydroxycoumarin that is novobiocic acid lacking the 8-methyl group. It has the role of metabolite . It is a conjugate acid of 8-desmethylnovobiocic acid(1-) . It is also related to or classified as benzamides , polyphenol , hydroxycoumarin .


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


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-3-oxolinoleoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>[H][C@](N)(CS[C@H](\C=C\C=C\C=C/C\C=C/CCC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O</smiles> <smiles>[H][C@](N)(CS[C@H](\C=C\C=C\C=C/C\C=C/CCC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O</smiles> is an icosanoid that is leukotriene E4 in which two methylene groups are removed from the carboxyalkyl chain attached to the non-conjugated double bond. It has the role of metabolite . Its functional parent is leukotriene E4 . It is also related to or classified as icosanoid  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as tricarboxylic acid , L-cysteine thioether , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>N[C@@H](CS[C@H](\C=C\C=C\C=C/CC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CS[C@H](\C=C\C=C\C=C/CC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O</smiles> is an icosanoid that is leukotriene E3 in which the terminal octyl group is replaced by a carboxymethyl group. Its functional parent is leukotriene E3 . It is also related to or classified as icosanoid  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as L-cysteine thioether , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@](O)(CC[C@@H](C)CO)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@](O)(CC[C@@H](C)CO)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A steroid saponin that is protodioscin lacking the 26-O-glucosyl moiety. It has the role of metabolite . Its functional parent is diosgenin . It is also related to or classified as pentacyclic triterpenoid , cyclic hemiketal , steroid saponin , trisaccharide derivative .


The molecule <smiles>CCCC\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCC\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A sterol 3-beta-D-glucoside having diosgenin as the sterol component. It has the role of metabolite . Its functional parent is diosgenin . It is also related to or classified as sterol 3-beta-D-glucoside  . It is also related to or classified as monosaccharide derivative , hexacyclic triterpenoid , spiroketal .


The molecule <smiles>NCCc1ccccn1</smiles> <smiles>NCCc1ccccn1</smiles> is an aminoalkylpyridine that is pyridine substituted by a ethanamino group at position 2. It has the role of metabolite . It has the role of histamine agonist . Its functional parent is pyridine . It is also related to or classified as primary amine  . It is also related to or classified as aminoalkylpyridine .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A polyprenyl phospho oligosaccharide that consists of a beta-D-Gal-(1->3)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>[H]C(CC(O)=O)=C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O</smiles> <smiles>[H]C(CC(O)=O)=C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O</smiles> is an icosanoid that is leukotriene E4 in which the isolated double bond has migrated into conjugation with the triene moiety and in which four methylene groups have been lost from the resulting carboxyalkyl chain. It has the role of metabolite . Its functional parent is leukotriene E4 . It is also related to or classified as icosanoid  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as tricarboxylic acid , L-cysteine thioether , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCn1c(N)ccnc1=O</smiles> <smiles>CCn1c(N)ccnc1=O</smiles> is A pyrimidone that is cytosine substituted by an ethyl group at position 3. It has the role of metabolite . Its functional parent is cytosine . It is also related to or classified as pyrimidone , aminopyrimidine .


The molecule <smiles>N[C@@H](CS[C@H](\C=C\C=C\C=C/CCCC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CS[C@H](\C=C\C=C\C=C/CCCC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O</smiles> is an icosanoid that is leukotriene E4 in which the non-conjugated double bond has been reduced to a single bond and four methylene groups have been lost from the resulting carboxyalkyl chain. It has the role of metabolite . Its functional parent is leukotriene E4 . It is also related to or classified as icosanoid  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as tricarboxylic acid , L-cysteine thioether , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C[S+](C)CCC=O</smiles> <smiles>C[S+](C)CCC=O</smiles> is A sulfonium compound that is dimethysulfonium with a 3-oxopropyl substituent. It has the role of metabolite . It is also related to or classified as sulfonium compound .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O</smiles> is A polyprenyl phospho oligosaccharide that consists of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A polyprenyl phospho oligosaccharide that consists of a beta-D-Glc-(1->3)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>OC(=O)C(=O)C=C</smiles> <smiles>OC(=O)C(=O)C=C</smiles> is A 2-oxo monocarboxylic acid that is 2-oxobutanoic acid with double bond at position 3. It has the role of metabolite . It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as enone  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-3-oxoicosa-11-enoic acid. Its functional parent is icosanoyl-CoA . It is a conjugate acid of (11Z)-3-oxoicosa-11-enoyl-CoA(4-) .  It is also related to or classified as 3-oxo-fatty acyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .


The molecule <smiles>CC(C)=CCCc1ccoc1</smiles> <smiles>CC(C)=CCCc1ccoc1</smiles> is A monoterpenoid that is furan in which the hydrogen at position 3 is replaced by a 4-methylpent-3-en-1-yl group. A defensive allomone of thrips that has a flowery, citrus-like flavour. It has the role of metabolite . It has the role of semiochemical . It has the role of fragrance . It is also related to or classified as furans , monoterpenoid .


The molecule <smiles>CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)C2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)C[C@@H](N)c3ccccc3)C(C)=C1C2(C)C</smiles> <smiles>CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)C2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)C[C@@H](N)c3ccccc3)C(C)=C1C2(C)C</smiles> is A taxane diterpenoid that is 3'-N-debenzoyltaxol which is lacking the 2-hydroxy group. It has the role of metabolite . Its functional parent is 3'-N-debenzoyltaxol . It is also related to or classified as acetate ester  . It is also related to or classified as taxane diterpenoid , primary amino compound , tetracyclic diterpenoid .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A polyprenyl phospho oligosaccharide that consists of the pentasaccharide alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>OC(CCl)CC(=O)C(O)=O</smiles> <smiles>OC(CCl)CC(=O)C(O)=O</smiles> is A monocarboxylic acid that is the 5-chloro derivative of  4-hydroxy-2-oxopentanoic acid. It has the role of metabolite . Its functional parent is 4-hydroxy-2-oxopentanoic acid . It is also related to or classified as 2-oxo monocarboxylic acid  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as 4-hydroxy monocarboxylic acid .


The molecule <smiles>OC(=O)CCS(O)(=O)=O</smiles> <smiles>OC(=O)CCS(O)(=O)=O</smiles> is A carboxyalkanesulfonic acid that is the C-sulfo derivative of propanoic acid. It has the role of metabolite . Its functional parent is propionic acid . It is also related to or classified as carboxyalkanesulfonic acid .


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](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](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](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A polyprenyl phospho oligosaccharide that consists of an alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O</smiles> is A polyprenyl phospho oligosaccharide that consists of an alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CC=1N=CNC1)CC=2N=CNC2</smiles> <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CC=1N=CNC1)CC=2N=CNC2</smiles> is A dipeptide formed from two L-histidine residues. It has the role of Mycoplasma genitalium metabolite . Its functional parent is L-histidine . It is also related to or classified as dipeptide  .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A polyprenyl phospho oligosaccharide that consists of a beta-D-Gal-(1->4)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>[C@H](OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)C)C)C)(COCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)C)C)C)COP(=O)(OP(=O)(OC[C@H]1O[C@@H](N2C(N=C(C=C2)N)=O)[C@@H]([C@@H]1O)O)O)O</smiles> <smiles>[C@H](OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)C)C)C)(COCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)C)C)C)COP(=O)(OP(=O)(OC[C@H]1O[C@@H](N2C(N=C(C=C2)N)=O)[C@@H]([C@@H]1O)O)O)O</smiles> is A CDP-glycerol that is 2,3-bis-O-(phytanyl)-sn-glycerol (archaeol) having a CDP moiety attached at position 1. Its functional parent is 2,3-di-O-phytanyl-sn-glycerol . It is a conjugate acid of CDP-2,3-bis-O-(phytanyl)-sn-glycerol(2-) . It is also related to or classified as CDP-glycerols , ether lipid .


The molecule <smiles>NCCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O</smiles> <smiles>NCCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O</smiles> is A dipeptide formed from L-histidine and L-lysine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>N[C@@H](CCc1ncc(C[C@H](N)C(O)=O)[nH]1)C(O)=O</smiles> <smiles>N[C@@H](CCc1ncc(C[C@H](N)C(O)=O)[nH]1)C(O)=O</smiles> is A 2-(3-amino-3-carboxypropyl)-L-histidine in which position 3 on the side-chain has S-configuration. It is also related to or classified as 2-(3-amino-3-carboxypropyl)-L-histidine  .


The molecule <smiles>[NH3+][C@@H](CCc1ncc(C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCc1ncc(C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=O</smiles> is A 2-(3-amino-3-carboxypropyl)-L-histidine dizwitterion arising from transfer of two protons from the carboxy to the amino groups of 2-[(3S)-3-amino-3-carboxypropyl]-L-histidine. It is also related to or classified as 2-(3-amino-3-carboxypropyl)-L-histidine dizwitterion  .


The molecule <smiles>CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A thioadenosine that is adenosine with the hydroxy group at C-5' substituted with an ethylthio (ethylsulfanyl) group. It has the role of metabolite . Its functional parent is adenosine . It is also related to or classified as thioadenosine .


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O</smiles> is A GDP-hexose having N-acetyl-alpha-D-perosamine as the hexose fragment. Its functional parent is perosamine . It is a conjugate acid of GDP-N-acetyl-alpha-D-perosamine(2-) . It is also related to or classified as GDP-hexose  .


The molecule <smiles>N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O</smiles> <smiles>N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O</smiles> is A dipeptide formed from L-histidine and L-tyrosine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=C(N)NC3=O)[C@@H](O)[C@@H](O)[C@@H]1N</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=C(N)NC3=O)[C@@H](O)[C@@H](O)[C@@H]1N</smiles> is A GDP-hexose having 4-amino-4,6-dideoxy-alpha-D-mannose as the hexose fragment. Its functional parent is perosamine . It is a conjugate acid of GDP-4-amino-4,6-dideoxy-alpha-D-mannose(1-) . It is also related to or classified as GDP-hexose  .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(O)=O</smiles> is A dipeptide formed from L-isoleucine and L-alanine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CC(C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O</smiles> <smiles>CC(C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O</smiles> is A dipeptide formed from L-histidine and L-valine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O</smiles> is A dipeptide formed from L-histidine and L-methionine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(O)=O</smiles> <smiles>N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(O)=O</smiles> is A dipeptide formed from L-histidine and L-serine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O</smiles> is A dipeptide formed from L-isoleucine and L-asparagine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is A dipeptide formed from L-histidine and L-tryptophan residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O</smiles> is A dipeptide formed from L-isoleucine and L-glutamine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>N[C@@H](CS[C@H](\C=C\C=C\C=C/C=C/CC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CS[C@H](\C=C\C=C\C=C/C=C/CC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O</smiles> is A 16-carboxy-Delta(13)-17,18,19,20-tetranor-leukotriene E4 in which the double bond at position 13-14 has E-configuration. It is also related to or classified as 16-carboxy-Delta(13)-17,18,19,20-tetranor-leukotriene E4  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z)-3-oxotetracosenoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> is A dipeptide formed from L-isoleucine and L-arginine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A monounsaturated fatty acyl-CoA(4-) resulting from the deprotonation of the phosphate and diphosphate OH groups of erucoyl-CoA. It is also related to or classified as 3-substituted propionyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z)-eicosenoyl-CoA. It is also related to or classified as 3-substituted propionyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as (11Z)-Delta(11)-fatty acyl-CoA(4-)  .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(O)=O</smiles> is A dipeptide formed from L-isoleucine and L-serine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A dipeptide formed from L-isoleucine and L-phenylalanine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z)-3-oxodocosenoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  .


The molecule <smiles>Cn1c2c([nH]c(N)nc2=O)[nH]c1=O</smiles> <smiles>Cn1c2c([nH]c(N)nc2=O)[nH]c1=O</smiles> is an  oxopurine that is  guanine with an oxo group at position 8 and a methyl substituent at position 7. It has the role of metabolite . Its functional parent is guanine . It is also related to or classified as 2-aminopurines  . It is also related to or classified as oxopurine .


The molecule <smiles>NC(=S)NCC=C</smiles> <smiles>NC(=S)NCC=C</smiles> is A thiourea with a prop-2-enyl group attached to one of the amines. It has the role of metabolite . Its functional parent is thiourea . It is also related to or classified as thioureas .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCSC)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCSC)C(O)=O</smiles> is A dipeptide formed from L-isoleucine and L-methionine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is A dipeptide formed from L-isoleucine and L-tryptophan residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>COc1ccc(cc1)C(\C(O)=O)=C\c1cccc(C)n1</smiles> <smiles>COc1ccc(cc1)C(\C(O)=O)=C\c1cccc(C)n1</smiles> is A monocarboxylic acid that is acrylic acid with substituents 4-methoxyphenyl at position 2 and 6-methylpyridin-2-yl at position 3. It has the role of metabolite . Its functional parent is acrylic acid . It is also related to or classified as monomethoxybenzene , monocarboxylic acid , pyridines .


The molecule <smiles>[H][C@]12CS(=O)(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2</smiles> <smiles>[H][C@]12CS(=O)(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2</smiles> is A member of the class of biotins that is biotin sulfoxide with a sulfone group replacing the sulfoxide. It has the role of metabolite . Its functional parent is biotin sulfoxide . It is also related to or classified as sulfone  . It is also related to or classified as biotins .


The molecule <smiles>N[C@@H](CC(O)=O)C(=O)CP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>N[C@@H](CC(O)=O)C(=O)CP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an organic phosphonate that is adenosine having a [(3S)-3-amino-4-carboxy-2-oxobutyl](hydroxy)phosphoryl group attached at position 5'. It has the role of metabolite . Its functional parent is adenosine . It is also related to or classified as beta-amino acid , organic phosphonate , L-aspartic acid derivative .


The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is A glycerophosphoinositol that is 1-D-myo-inositol substituted at position 1 by an archaetidyl group. Its functional parent is 2,3-di-O-phytanyl-sn-glycerol . It is a conjugate acid of 1-archaetidyl-D-myo-inositol(1-) . It is also related to or classified as glycerophosphoinositol , ether lipid .


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as (9Z)-octadecenoyl (oleoyl). It has the role of mouse metabolite . Its functional parent is oleic acid . It is also related to or classified as Cer(d18:0/18:1)  .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O</smiles> is A dipeptide formed from two L-isoleucine residues. It has the role of Mycoplasma genitalium metabolite . It has the role of human metabolite . Its functional parent is L-isoleucine . It is also related to or classified as dipeptide  .


The molecule <smiles>N[C@@H](CSSCCO)C(O)=O</smiles> <smiles>N[C@@H](CSSCCO)C(O)=O</smiles> is an S-substituted L-cysteine where the S-substituent is specified as (2-hydroxyethyl)sulfane. It has the role of metabolite . It is also related to or classified as S-substituted L-cysteine  .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-3-oxolinoleic acid. It is a conjugate acid of (9Z,12Z)-3-oxolinoleoyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C</smiles> is A cholesterol ester in which the acyl group is specified as  (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It has the role of mouse metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is also related to or classified as CE(22:6)  .


The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is A glycerophosphoinositol phosphate that is 1-archaetidyl-1D-myo-inositol bearing an additional phospho substituent at position 3. Its functional parent is 2,3-di-O-phytanyl-sn-glycerol . It is a conjugate acid of 1-archaetidyl-1D-myo-inositol 3-phosphate(3-) . It is also related to or classified as glycerophosphoinositol phosphate , ether lipid .


The molecule <smiles>CCCCCC(=O)OCC[N+](C)(C)C</smiles> <smiles>CCCCCC(=O)OCC[N+](C)(C)C</smiles> is an acylcholine with an acyl group that is hexanoyl. It has the role of metabolite . Its functional parent is hexanoic acid . It is also related to or classified as acylcholine  .


The molecule <smiles>CNC(=O)CNC(C)=O</smiles> <smiles>CNC(=O)CNC(C)=O</smiles> is an amino acid amide that is methylglycinamide with an acetyl group substituent on the amino group. Its functional parent is glycinamide . It is also related to or classified as amino acid amide , glycine derivative .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ncc2c1[nH]cnc2=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ncc2c1[nH]cnc2=O</smiles> is A nucleoside analogue that is allopurinol with a beta-D-ribofuranosyl moiety at the 1-position. It has the role of metabolite . Its functional parent is allopurinol . It is also related to or classified as nucleoside analogue .


The molecule <smiles>[N+](CCOC(CCCCCCCCC)=O)(C)(C)C</smiles> <smiles>[N+](CCOC(CCCCCCCCC)=O)(C)(C)C</smiles> is an acylcholine obtained by formal condensation of the carboxy group of decanoic acid with the hydroxy group of choline. It has the role of metabolite . Its functional parent is decanoic acid . It is also related to or classified as acylcholine  .


The molecule <smiles>[H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](O)\C=C(C)\CC[C@H](O)\C(C)=C/2</smiles> <smiles>[H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](O)\C=C(C)\CC[C@H](O)\C(C)=C/2</smiles> is A germacrane sesquiterpenoid in which the 10-membered ring contains one E- and one Z- double bond and is fused to a 3-methylenedihydrofuran-2(3H)-one moiety. It has been isolated from Artemesia arbuscala, Anthemis altissima and Tanacetum vulgare. It has the role of metabolite . It is also related to or classified as diol  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterobicyclic compound , germacrane sesquiterpenoid .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z)-3-oxoicosa-11,14-dienoic acid. Its functional parent is icosanoyl-CoA . It is a conjugate acid of (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>CCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxypalmitoyl-CoA. It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N</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 erucic acid. Its functional parent is erucic acid . It is a conjugate acid of erucoyl-CoA(4-) .  It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A dipeptide formed from L-isoleucine and L-proline residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CCCCCCCCCCCNCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCNCCCCCCCCCCC</smiles> is A secondary aliphatic amine with two undecyl groups. It has the role of metabolite . It is also related to or classified as secondary aliphatic amine  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z)-3-oxoicosatrienoic acid. Its functional parent is icosanoyl-CoA . It is a conjugate acid of (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>[H][C@]12CC(=C)[C@@H](O)CC\C(C)=C\[C@@H](O)[C@]1([H])C(=C)C(=O)O2</smiles> <smiles>[H][C@]12CC(=C)[C@@H](O)CC\C(C)=C\[C@@H](O)[C@]1([H])C(=C)C(=O)O2</smiles> is A germacrane sesquiterpenoid found in Tanacetum vulgare, Anthemis altissima and Anthemis melanolepsis that is tatridin A in which the double bond at position 9-10 has migrated to position 10-14. It has the role of metabolite . It is also related to or classified as diol  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterobicyclic compound , germacrane sesquiterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxybehenoyl-CoA. It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  . It is also related to or classified as fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxytetracosanoyl-CoA. It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  . It is also related to or classified as fatty acyl-CoA(4-)  .


The molecule <smiles>NCCCCC(N)(C(F)F)C(O)=O</smiles> <smiles>NCCCCC(N)(C(F)F)C(O)=O</smiles> is A fluoroamino acid that is lysine with a difluoromethyl group at position 2. It has the role of metabolite . Its functional parent is lysine . It is also related to or classified as fluoroamino acid .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-eicosenoic acid. It is a conjugate acid of (11Z)-eicosenoyl-CoA(4-) .  It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as Delta(11)-fatty acyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z)-3-oxodocosenoic acid. It is a conjugate acid of (13Z)-3-oxodocosenoyl-CoA(4-) .  It is also related to or classified as 3-oxo-fatty acyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A C24:1-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z)-tetracosenoyl-CoA. It is also related to or classified as very long-chain fatty acyl-CoA(4-)  . It is also related to or classified as 3-substituted propionyl-CoA(4-)  . It is also related to or classified as C24:1-CoA(4-)  .


The molecule <smiles>C[C@H](C(=O)C(O)=O)c1ccccc1</smiles> <smiles>C[C@H](C(=O)C(O)=O)c1ccccc1</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid in which two of the methyl hydrogens are substituted by phenyl and methyl groups (the S-enantiomer). Its functional parent is pyruvic acid . It is a conjugate acid of (3S)-3-methyl-2-oxo-3-phenylpropanoate . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>CSCC[C@H](NC(=O)CN)C(O)=O</smiles> <smiles>CSCC[C@H](NC(=O)CN)C(O)=O</smiles> is A dipeptide formed from glycine and L-methionine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>C[C@H](C(=O)C([O-])=O)c1ccccc1</smiles> <smiles>C[C@H](C(=O)C([O-])=O)c1ccccc1</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of (3S)-3-methyl-2-oxo-3-phenylpropanoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z)-3-oxotetracosenoic acid. It is a conjugate acid of (15Z)-3-oxotetracosenoyl-CoA(4-) .  It is also related to or classified as 3-oxo-fatty acyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA , very long-chain fatty acyl-CoA .