mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCC\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)-3-oxotetracosatetraenoic acid. It is a conjugate acid of (9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-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>CCCCC\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)-3-oxotetracosatetraenoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-) .
The molecule <smiles>N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A dipeptide formed from L-glutamine and L-glutamic acid residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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 (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-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=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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 (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoic acid. It is a conjugate acid of (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-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(=O)CCCNC(C)=O</smiles> is 4-acetamidobutanal. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is butanal. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as alpha-CH2-containing aldehyde .
The molecule <smiles>C[C@H](NC(=O)CN)C(O)=O</smiles> is A dipeptide formed from glycine and L-alanine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine 40:5 in which the acyl groups at C-1 and C-2 are octadecanoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. Its functional parent is octadecanoic acid. Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is also related to or classified as phosphatidylcholine (18:0/22:5) .
The molecule <smiles>CCCCCCCCCCCCCC\C=C/OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A  lysophosphatidylcholine P-16:0 in which the alk-1-enyl group is hexadec-1-en-1-yl. It is also related to or classified as lysophosphatidylcholine (P-16:0/0:0) .
The molecule <smiles>O(C(=O)CCCCCCC/C=C\CCCCCC)C[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])O</smiles> is A  1-O-acyl-sn-glycero-3-phosphocholine in which the 1-acyl group is (9Z)-hexadecenoyl (palmitoleoyl). It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is palmitoleic acid. It is also related to or classified as [(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine . It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine . It is also related to or classified as lysophosphatidylcholine 16:1.
The molecule <smiles>[H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OCCCCCCCCCCCCCCCC</smiles> is A dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl and the glycerol core has sn stereochemistry with the phosphoethanolamine unit at position 3. It has the role of microarray analysis reagent. It is also related to or classified as dialkylglycerophosphoethanolamine.
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](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 heptasaccharide beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[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>[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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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-) .