mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)[C@H](NC(=O)[C@H](CN)NC(=O)[C@@H]1O[C@H]1C(N)=O)C(O)=O</smiles> is A member of the family of dapdiamides consisting of 3-aminoalanylvaline, in which the N-terminus is acylated by a 3-carbamoyloxirane-2-carbonyl group. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It is also related to or classified as epoxide . It is also related to or classified as dapdiamide.
The molecule <smiles>CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1</smiles> is A member of the class of chromanols that is (+)-alpha-tocopherol bearing an additional hydroxy substituent at position 13'. It has the role of human metabolite. Its functional parent is (R,R,R)-alpha-tocopherol. It is also related to or classified as primary alcohol .  It is also related to or classified as phenols . It is also related to or classified as chromanol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)CO</smiles> is A glycol that is docosane bearing two hydroxy substituents located at positions 1 and 2. It is also related to or classified as glycol .
The molecule <smiles>CCCCCCCCCCCCCCCCC(O)CO</smiles> is A glycol that is octadecane bearing two hydroxy substituents located at positions 1 and 2. Its functional parent is octadecane. It is also related to or classified as glycol .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)CO</smiles> is A glycol that is hexacosane bearing two hydroxy substituents located at positions 1 and 2. Its functional parent is hexacosane. It is also related to or classified as glycol .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)CO</smiles> is A glycol that is tetracosane bearing two hydroxy substituents located at positions 1 and 2. It is also related to or classified as glycol .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O</smiles> is A long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of triacontan-1-ol. It has the role of plant metabolite. It is also related to or classified as long-chain fatty aldehyde . It is also related to or classified as 2,3-saturated fatty aldehyde .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O</smiles> is A long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of dotriacontan-1-ol. It has the role of plant metabolite. Its functional parent is dotriacontane. It is also related to or classified as long-chain fatty aldehyde . It is also related to or classified as 2,3-saturated fatty aldehyde .
The molecule <smiles>CC(C)=CC(=O)CC(=C)C=C</smiles> is A member of the class of monoterpene ketones that is octa-2,7-dien-4-one substituted at positions 2 and 6 by methyl and methylidene groups respectively. It has the role of animal metabolite. It has the role of plant metabolite.  It is also related to or classified as enone . It is also related to or classified as monoterpene ketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CO</smiles> is A glycol that is triacontane bearing two hydroxy substituents located at positions 1 and 2. It is also related to or classified as glycol .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CO</smiles> is A glycol that is octacosane bearing two hydroxy substituents located at positions 1 and 2. Its functional parent is octacosane. It is also related to or classified as glycol .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[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)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate); major species at pH 7.3. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) .
The molecule <smiles>CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1</smiles> is A member of the class of chromanols that is (+)-gamma-tocopherol bearing an additional hydroxy substituent at position 13'. Its functional parent is gamma-tocopherol. It is also related to or classified as primary alcohol .  It is also related to or classified as phenols . It is also related to or classified as chromanol.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[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)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). Its functional parent is hexadecanoic acid. It is a conjugate acid of 1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate)(3-). It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 5-phosphate .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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 obtained by the formal condensation of  cholesterol with all-cis-5,8,11,14,17-icosapentaenoic acid. It has the role of mouse metabolite. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoic acid. It is also related to or classified as cholesteryl icosapentaenoate .
The molecule <smiles>CCC(=C)C(O)=O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by an ethyl group. It has the role of mammalian metabolite. Its functional parent is acrylic acid. It is a conjugate acid of 2-ethylacrylate. It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid.
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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to a Cer(d18:1/23:0). It has the role of mouse metabolite. Its functional parent is tricosanoic acid. It is also related to or classified as sialopentaosylceramide.
The molecule <smiles>CC(C)=C[C@H](O)CC(=C)C=C</smiles> is A meroterpenoid that is (4R)-octa-2,7-dien-4-ol substituted at positions 2 and 6 by methyl and methylidene groups respectively. It has the role of animal metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as meroterpenoid, olefinic compound.
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@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/22:1(13Z)). It has the role of mouse metabolite. Its functional parent is erucic acid. It is also related to or classified as sialotriaosylceramide.
The molecule <smiles>CCC(=C)C([O-])=O</smiles> is A monocarboxylic acid anion that is the  conjugate base of 2-ethylacrylic acid. It has the role of mammalian metabolite. It is also related to or classified as monocarboxylic acid anion .
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@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/24:1(15Z)). It has the role of mouse metabolite. Its functional parent is (15Z)-tetracosenoic acid. It is also related to or classified as sialotriaosylceramide.
The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as protonation of the amino group of acarbose 7(IV)-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@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/23:0). It has the role of mouse metabolite. Its functional parent is tricosanoic acid. It is also related to or classified as sialotriaosylceramide.
The molecule <smiles>CC(C)NCC(O)COc1cccc2ccccc12</smiles> is A propanolamine that is propan-2-ol substituted by a propan-2-ylamino group at position 1 and a naphthalen-1-yloxy group at position 3. It has the role of anxiolytic drug. It has the role of beta-adrenergic antagonist. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of xenobiotic. It has the role of anti-arrhythmia drug. It has the role of environmental contaminant. It has the role of human blood serum metabolite. Its functional parent is 1-naphthol.  It is also related to or classified as secondary amine . It is also related to or classified as propanolamine . It is also related to or classified as naphthalenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=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@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/21:0). It has the role of mouse metabolite. Its functional parent is henicosanoic acid. It is also related to or classified as sialotriaosylceramide.
The molecule <smiles>CS\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 an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(methylthio)acrylic acid. It is a conjugate acid of 3-(methylthio)acryloyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CSC(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-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxy-3-(methylthio)propanoyl; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CSC(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 thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(methylthio)propanoic acid. It is a conjugate acid of 3-hydroxy-3-(methylthio)propanoyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>[Na+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> is an organic sodium salt having D-gluconate as the counterion. It has the role of chelator. It is also related to or classified as organic sodium salt.
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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/23:0). It has the role of mouse metabolite. Its functional parent is tricosanoic acid. It is also related to or classified as glycotriaosylceramide.
The molecule <smiles>Oc1ccc(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\c2ccc(O)cc2)cc1</smiles> is A secondary amino compound that is spermidine in which each of the primary amino groups has been mono-acylated by formal condensation with trans-coumaric acid. It has the role of plant metabolite. Its functional parent is spermidine. Its functional parent is trans-4-coumaric acid. It is also related to or classified as secondary carboxamide .   It is also related to or classified as enamide . It is also related to or classified as polyphenol, secondary amino compound.
The molecule <smiles>CS\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 an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(methylthio)acryloyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\c1ccc(O)cc1</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of trans-4-coumaroyl-CoA; major species at pH 7.3. It is also related to or classified as 4-coumaroyl-CoA(4-) . It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC(=O)CCC(C)=O</smiles> is A diketone that is hexane substituted by oxo groups at positions 2 and 5. It is a toxic metabolite of hexane and of 2-hexanone. It has the role of neurotoxin. It has the role of human xenobiotic metabolite. It is also related to or classified as diketone . It is also related to or classified as methyl ketone.
The molecule <smiles>CC1=NN(C(=O)\C1=N/Nc1cccc(-c2cccc(c2)C(O)=O)c1O)c1ccc(C)c(C)c1</smiles> is A hydrazine in which each nitrogen atom is substituted, one by a 3'-carboxy-2-hydroxy[1,1'-biphenyl]-3-yl group and the other by a 1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene group.  A small molecule agonist of the c-mpl (TpoR) receptor (the physiological target of the hormone thrombopoietin), it has been developed as a medication for conditions that lead to thrombocytopenia (abnormally low platelet counts). It has the role of xenobiotic. It has the role of thrombopoietin receptor agonist.  It is also related to or classified as hydrazines . It is also related to or classified as benzoic acids, pyrazoles.
The molecule <smiles>Oc1ccc(\C=C\C(=O)NCCCC[NH2+]CCCNC(=O)\C=C\c2ccc(O)cc2)cc1</smiles> is an ammonium ion resulting from the protonation of the non-acylated nitrogen of N(1),N(8)-bis(coumaroyl)-spermidine. The major species at pH 7.3. It has the role of plant metabolite. It is a conjugate acid of N(1),N(8)-bis(coumaroyl)spermidine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\c1ccc(O)cc1</smiles> is A 4-coumaroyl-CoA in which the double bond of the coumaroyl group has trans-geochemistry. Its functional parent is trans-4-coumaric acid. It is a conjugate acid of trans-4-coumaroyl-CoA(4-). It is also related to or classified as 4-coumaroyl-CoA .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A N-acylsphinganine-1-phosphocholine in which the acyl group specified is henicosanoyl. It has the role of mouse metabolite. Its functional parent is henicosanoic acid. It is also related to or classified as N-acylsphinganine-1-phosphocholine .
The molecule <smiles>COc1cc(\C=C\C(=O)NCCCC[NH2+]CCCNC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O</smiles> is an ammonium ion resulting from the protonation of the non-acylated nitrogen of N(1),N(8)-bis(sinapoyl)-spermidine. The major species at pH 7.3. It has the role of plant metabolite. It is a conjugate acid of N(1),N(8)-bis(sinapoyl)-spermidine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>COc1cc(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O</smiles> is A secondary amino compound that is spermidine in which each of the primary amino groups has been mono-acylated by formal condensation with trans-sinapic acid. It has the role of plant metabolite. Its functional parent is trans-sinapic acid. Its functional parent is spermidine. It is also related to or classified as secondary carboxamide .    It is also related to or classified as enamide . It is also related to or classified as polyphenol, aromatic ether, secondary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A N-acylsphinganine-1-phosphocholine 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 N-acylsphinganine-1-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC</smiles> is A sphingomyelin d18:1 in which the acyl group specified is tridecanoyl. It has the role of mouse metabolite. Its functional parent is tridecanoic acid. It is also related to or classified as sphingomyelin d18:1 .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO\C=C/CCCCCCCC\C=C/CCCCCC)COP(O)(=O)OCCN</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z,11Z)-octadecadienyl and oleoyl respectively. It has the role of mouse metabolite. Its functional parent is oleic acid. It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>[Co+]</smiles> is A monovalent inorganic cation obtained from cobalt.  It is also related to or classified as monoatomic monocation . It is also related to or classified as cobalt cation, monovalent inorganic cation.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A sphingomyelin 44:0  in which the N-acyl group and sphingoid base are specified as hexacosanoyl and sphinganine respectively. It has the role of mouse metabolite. It is also related to or classified as N-acylsphinganine-1-phosphocholine . It is also related to or classified as sphingomyelin 44:0 .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CO\C=C/CCCCCCCC\C=C/CCCCCC)COP(O)(=O)OCCN</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z,11Z)-octadecadienyl and palmitoyl respectively. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide comprising alpha-N-glycoloylneuraminyl, beta-D-galactosyl, beta-D-glucopyranosyl and alpha-L-fucosyl residue. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>C[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]1O</smiles> is an amino tetrasaccharide comprising alpha-N-acetylneuraminyl, beta-D-galactosyl, D-glucopyranosyl and alpha-L-fucosyl residue. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> is an amino trisaccharide comprised of alpha-neuraminic acid, beta-D-galactopyranose and beta-D-glucopyranose residues linked sequentially (2->6) and (1->4). It has the role of mammalian metabolite. It is also related to or classified as 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose .
The molecule <smiles>CN(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C</smiles> is an N-silyl compound that is N-methyltrifluoroacetamide in which the amide nitrogen is replaced by a tert-butyldimethylsilyl group. It has the role of chromatographic reagent.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as trifluoroacetamide, N-silyl compound.
The molecule <smiles>COC(OC)N(C)C</smiles> is an acetal obtained by formal condensation of N,N-dimethylformamide with methanol. N,N-dimethylformamide dimethyl acetal is a derivatisation agent used in gas-chromatography applications. It has the role of chromatographic reagent. Its functional parent is N,N-dimethylformamide. It is also related to or classified as tertiary amino compound, acetal.
The molecule <smiles>[OH-].C[N+](C)(C)c1ccccc1</smiles> is A quaternary ammonium salt that is the hydroxide of trimethylphenylammonium. It is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has the role of chromatographic reagent. It is also related to or classified as quaternary ammonium salt.
The molecule <smiles>C[N+](C)(C)c1ccccc1</smiles> is A quaternary ammonium ion obtained by methylation of N,N-dimethylaniline. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>C[Si](C)(C)n1ccnc1</smiles> is A member of the class of imidazoles in which the hydrogen at position 1 is replaced by a trimethylsilyl group. N-trimethylsilylimidazole is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has the role of chromatographic reagent. It is also related to or classified as imidazoles, N-silyl compound.
The molecule <smiles>C[Co++]</smiles> is A cobalt coordination entity that is methane in which one of the hydrogens is replaced by cobalt(2+). It is also related to or classified as organic cation, cobalt coordination entity.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp with beta configuration at the glucose anomeric centre.  A trisaccharide derivative that consists of beta-D-glucose having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It is also related to or classified as beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp .
The molecule <smiles>C[Si](C)(C)O\C(=N\[Si](C)(C)C)C(F)(F)F</smiles> is A silyl ether that is the N,O-bis(trimethylsilyl) derivative of trifluoroacetamide. N,O-bis(trimethylsilyl)trifluoroacetamide is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has the role of chromatographic reagent. Its functional parent is trifluoroacetic acid. It is also related to or classified as organofluorine compound . It is also related to or classified as silyl ether . It is also related to or classified as N-silyl compound.
The molecule <smiles>OCCCCCCC1CC2C1C1C3C4CCC4C3C21</smiles> is A fatty alcohol that is 1-hexanol substituted by a [5]-ladderane at position 6. It is also related to or classified as fatty alcohol . It is also related to or classified as ladderane.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> is A phosphatidylcholine 34:1 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 11Z-octadecenoyl (cis-vaccenoyl) respectively. Its functional parent is hexadecanoic acid. Its functional parent is cis-vaccenic acid. It is also related to or classified as phosphatidylcholine 34:1 .