mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group is specified as tetracosanoyl. It has the role of mouse metabolite. Its functional parent is tetracosanoic acid. It is also related to or classified as beta-D-galactosyl-(1<->1')-N-acylsphinganine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A beta-D-galactosyl-N-acylsphingosine in which the acyl group is specified as eicosanoyl. It has the role of mouse metabolite. Its functional parent is icosanoic acid. It is also related to or classified as N-acyl-beta-D-galactosylsphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as eicosanoyl. It has the role of mouse metabolite. Its functional parent is icosanoic acid. It is also related to or classified as beta-D-glucosyl-N-acylsphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as hexadecanoyl. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as beta-D-glucosyl-N-acylsphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A beta-D-galactosyl-N-acylsphingosine in which the acyl group is specified as octadecanoyl. It has the role of mouse metabolite. Its functional parent is octadecanoic acid. It is also related to or classified as N-acyl-beta-D-galactosylsphingosine .
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)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A UDP-L-rhamnose in which the rhamnose portion has beta-configuration at its anomeric centre. It is also related to or classified as UDP-L-rhamnose .
The molecule <smiles>CC(C)S</smiles> is an  alkanethiol that is propane substituted by a sulfanyl group at position 2. It is also related to or classified as alkanethiol .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O</smiles> is an 1-acyl-sn-glycero-3-phosphoserine(1-) in which the 1-acyl group is specified as arachidonoyl. Its functional parent is arachidonic acid. It is also related to or classified as 1-acyl-sn-glycero-3-phosphoserine(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is docosanoyl. It has the role of mouse metabolite. Its functional parent is docosanoic acid. It is also related to or classified as beta-D-galactosyl-(1<->1')-N-acylsphinganine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is tetracosanoyl. It has the role of mouse metabolite. Its functional parent is tetracosanoic acid. It is also related to or classified as beta-D-glucosyl-(1<->1')-N-acylsphinganine .
The molecule <smiles>CCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> is A synthetic 28-amino acid polypeptide consisting of glutaminyl, seryl, prolyl, seryl, tyrosyl, prolyl, alpha-aspartyl, arginyl, alpha-glutamyl, tyrosyl, seryl, alpha-aspartyl, alpha-glutamyl, alpha-aspartyl, arginyl, glutaminyl, isoleucyl, lysyl, glutaminyl, methionyl, leucyl, histidyl, glutaminyl, alpha-glutamyl, cysteinyl, prolyl, arginyl and leucinamide residues joined in sequence. A synthetic version of the peptide epitope from the major peanut allergen glycoprotein Arachis hypogaea h2 (Ara-h2). It has the role of epitope.  It is also related to or classified as polypeptide . It is also related to or classified as peptidyl amide.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is (17Z)-hexacosenoyl. It has the role of mouse metabolite. Its functional parent is (17Z)-hexacosenoic acid. It is also related to or classified as beta-D-galactosyl-(1<->1')-N-acylsphinganine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A N-acyl-beta-D-galactosylsphingosine in which the acyl group specified is hexacosanoyl. It has the role of mouse metabolite. Its functional parent is hexacosanoic acid. It is also related to or classified as N-acyl-beta-D-galactosylsphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as tetracosanoyl. It has the role of mouse metabolite. Its functional parent is tetracosanoic acid. It is also related to or classified as beta-D-glucosyl-N-acylsphingosine .
The molecule <smiles>NCCCCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O</smiles> is A glycoside that is beta-D-xylose in which the hydrogen of the anomeric hydroxy group is replaced by a 4-aminobutyl group. A synthetic version of the beta-xylosyl glycoside (BXG) epitope from the major peanut allergen glycoprotein Arachis hypogaea h2 (Ara-h2). It has the role of epitope. Its functional parent is beta-D-xylose. It is also related to or classified as glycoside . It is also related to or classified as xylose derivative.
The molecule <smiles>[C@@H](CO/C=C\CCCCCC/C=C\CCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O</smiles> is A 1-(Z)-alk-1-enyl-sn-glycero-3-phosphocholine in which the alkenyl group is (1Z,9Z)-octadecadienyl. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 1-(Z)-alk-1-enyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCCCC\C=C\CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A lysophosphatidylcholine 16:1 in which the 1-acyl group is (9E)-hexadecenoyl. It has the role of mouse metabolite. It is also related to or classified as lysophosphatidylcholine(16:1/0:0) .
The molecule <smiles>C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O</smiles> is an amino tetrasaccharide consisting of four N-formyl-alpha-D-perosamine residues linked (1->2) throughout; forms the minimal structure for the A epitope of Brucella spp. It has the role of epitope. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A N-acyl-beta-D-galactosylsphingosine in which the acyl group specified is (17Z)-hexacosenoyl. It has the role of mouse metabolite. Its functional parent is (17Z)-hexacosenoic acid. It is also related to or classified as N-acyl-beta-D-galactosylsphingosine .
The molecule <smiles>OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O</smiles> is A 2-deoxy-D-glucose that is D-glucopyranose in which the hydroxy group at position 2 has been replaced by a hydrogen. It has the role of metabolite. Its functional parent is D-glucopyranose. It is also related to or classified as 2-deoxy-D-glucose .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as tricosanoyl. It has the role of mouse metabolite. Its functional parent is tricosanoic acid. It is also related to or classified as beta-D-glucosyl-N-acylsphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is hexadecanoyl. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as (17Z)-hexacosenoyl. It has the role of mouse metabolite. Its functional parent is (17Z)-hexacosenoic acid. It is also related to or classified as beta-D-glucosyl-N-acylsphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A  N-acyl-beta-D-galactosylsphingosine in which the acyl group is specified as tricosanoyl. It has the role of mouse metabolite. Its functional parent is tricosanoic acid. It is also related to or classified as N-acyl-beta-D-galactosylsphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is octadecanoyl. It has the role of mouse metabolite. Its functional parent is octadecanoic acid. It is also related to or classified as beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is docosanoyl. It has the role of mouse metabolite. Its functional parent is docosanoic acid. It is also related to or classified as beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine .
The molecule <smiles>CC(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(C)=O)NC1=O</smiles> is A member of the class of 2,5-diketopiperazines obtained by cyclodimerisation of N(5)-acetyl-N(5)-hydroxy-L-ornithine. It has the role of siderophore. It has the role of fungal metabolite.   It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as L-ornithine derivative, hydroxamic acid.
The molecule <smiles>OC1C[C@@H](O)[C@H](O)[C@@H](COP([O-])([O-])=O)O1</smiles> is an organophosphate oxoanion resulting from the deprotonation of the phosphate OH groups of 2-deoxy-D-glucopyranose 6-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is tricosanoyl. It has the role of mouse metabolite. Its functional parent is tricosanoic acid. It is also related to or classified as beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine .
The molecule <smiles>NCCCO[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A galactosiduronic acid in which beta-D-galacturonic acid is linked glycosidically to a 3-aminopropyl group. It is a conjugate acid of 3-aminopropyl beta-D-galactopyranosiduronate. It is also related to or classified as galactosiduronic acid.
The molecule <smiles>OC1C[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)O1</smiles> is A D-hexopyranose 6-phosphate that is the 6-monophospho derivative of 2-deoxy-D-glucopyranose. It is a conjugate acid of 2-deoxy-D-glucopyranose 6-phosphate(2-). It is also related to or classified as D-hexopyranose 6-phosphate .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is (15Z)-tetracosenoyl. It has the role of mouse metabolite. Its functional parent is (15Z)-tetracosenoic acid. It is also related to or classified as beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is eicosanoyl. It has the role of mouse metabolite. Its functional parent is icosanoic acid. It is also related to or classified as beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine .
The molecule <smiles>CCCO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1OC(C)=O</smiles> is the organosulfate oxoanion formed by deprotonation of the sulfo group in beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr. It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(O)(=O)=O)O[C@H]1OCCCN</smiles> is the monosaccharide sulfate that is N-acetylated 6-O-sulfo-beta-D-glucosamine linked glycosidically to a 3-aminopropyl group. Its functional parent is D-glucosamine. It is a conjugate acid of 3-aminopropyl N-acetyl-6-O-sulfonato-beta-D-glucosaminide. It is also related to or classified as glycoside . It is also related to or classified as monosaccharide sulfate.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC</smiles> is A beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexadecanoyl. It has the role of mouse metabolite.  It is also related to or classified as beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphinganine . It is also related to or classified as glycosyl-N-hexadecanoylsphinganine.
The molecule <smiles>CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]2O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is the organosulfate oxoanion formed by deprotonation of the sulfo groups in alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe. It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>NCCCO[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is A carbohydrate acid derivative anion in which the anionic species formed by proton loss from the carboxy function of beta-D-galacturonic acid is linked glycosidically to a 3-aminopropyl group. It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@@H]1O</smiles> is the organosulfate oxoanion formed by proton loss from the sulfate group of 6-O-sulfo-D-glucosamine. It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC</smiles> is A beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexadecanoyl. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as beta-D-galactosyl-(1<->1')-N-acylsphinganine .
The molecule <smiles>CO[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@H]2O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is an oligosaccharide sulfate formed by sulfating methyl 6-O-sulfo-alpha-D-glucopyranosyl-(1->4)-6-O-sulfo-beta-D-glucopyranoside at O-6 of each glucose residue. It is a conjugate acid of alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe(2-). It is also related to or classified as glycoside . It is also related to or classified as oligosaccharide sulfate, oligosaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC</smiles> is A beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexadecanoyl. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as beta-D-glucosyl-(1<->1')-N-acylsphinganine .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS([O-])(=O)=O)O[C@H]1OCCCN</smiles> is the organosulfate oxoanion that is N-acetylated 6-O-sulfonato-beta-D-glucosamine linked glycosidically to a 3-aminopropyl group. It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> is A phosphatidylcholine 34:3 in which the acyl groups specified at positions 1 and 2 are palmitoyl and (9Z,12Z,15Z)-octadecatrienoyl (alpha-linolenoyl) respectively. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. Its functional parent is alpha-linolenic acid. It is also related to or classified as phosphatidylcholine 34:3 .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\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 trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as 4-saturated-trans-3-enoyl-CoA(4-) . It is also related to or classified as trans-3-enoyl-CoA(4-) .
The molecule <smiles>CC\C=C\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 trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-3-hexenoyl-CoA; major species at pH 7.3. It is also related to or classified as 4-saturated-trans-3-enoyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) . It is also related to or classified as trans-3-enoyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine 34:3 in which the acyl groups specified at positions 1 and 2 are palmitoyl and (6Z,9Z,12Z)-octadecatrienoyl (gamma-linolenoyl) respectively. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. Its functional parent is gamma-linolenic acid. It is also related to or classified as phosphatidylcholine 34:3 .
The molecule <smiles>CCCO[C@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1OC(C)=O</smiles> is an oligosaccharide sulfate formed by sulfating propyl N-acetyl-beta-D-glucosaminyl-(1->4)-2-O-acetyl-alpha-D-glucoside at O-6 of the reducing-end residue. It is a conjugate acid of beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr(1-).  It is also related to or classified as glycoside . It is also related to or classified as amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>C\C=C\C=C\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 A trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans,trans-2,4-hexadienoyl-CoA; major species at pH 7.3. It is also related to or classified as medium-chain fatty acyl-CoA(4-) . It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC</smiles> is A phosphatidylcholine 36:4 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5E,8E,11E,14E-eicosatetraenoyl respectively. It has the role of mouse metabolite. It is also related to or classified as phosphatidylcholine 36:4 .
The molecule <smiles>CCCCCCCCCCCCCCCC(=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 38:5 in which the acyl groups at positions 1 and 2 are hexadecanoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has the role of mouse metabolite. Its functional parent is hexadecanoic 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 38:5 .
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]1OP(O)(O)=O</smiles> is an adenosine bisphosphate having monophosphate groups at the 2'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. Its functional parent is 5'-adenylyl sulfate. Its functional parent is adenosine 2',5'-bisphosphate. It is also related to or classified as adenosine bisphosphate.
The molecule <smiles>CCC(=O)NCCCCNC(N)=N</smiles> is Propanoylagmatine. It is also related to or classified as secondary carboxamide . It is also related to or classified as guanidines.
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[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]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O</smiles> is A UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioate in which the muramoyl moiety has alpha-configuration at its anomeric centre. It is also related to or classified as UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioic acid .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is A phosphatidylethanol(1-) obtained by deprotonation of the phosphate OH group of 1,2-dipalmitoyl-sn-glycero-3-phosphoethanol; major species at pH 7.3. It is also related to or classified as phosphatidylethanol(1-) .
The molecule <smiles>CCCCCC\C=C\CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\CCCCCC</smiles> is A phosphatidylcholine 32:2 in which the acyl group at both positions 1 and 2 is (9E)-hexadecenoyl respectively. It has the role of mouse metabolite. It is also related to or classified as phosphatidylcholine 32:2 .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is (17Z)-hexacosenoyl. It has the role of mouse metabolite. Its functional parent is (17Z)-hexacosenoic acid. It is also related to or classified as beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is tetracosanoyl. It has the role of mouse metabolite. Its functional parent is tetracosanoic acid. It is also related to or classified as beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine .