mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-triphosphate that is ATP substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group. It has the role of plant metabolite. Its functional parent is ATP. It is a conjugate acid of 9-ribosyl-trans-zeatin 5'-triphosphate(4-). It is also related to or classified as purine ribonucleoside 5'-triphosphate, adenosine 5'-phosphate, N-glycosylzeatin.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino trisaccharide consisting of sialyl, beta-D-galactosyl and beta-D-glucose residues connected sequentially by (2->6) and (1->4) linkages. It has the role of epitope. It is also related to or classified as amino trisaccharide.
The molecule <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino trisaccharide consisting of an N-acetyl-beta-neuraminyl residue attached to the galactose residue of N-acetyllactosamine via an alpha-(2->6)-linkage. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>[H][C@@]1(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@]2([H])CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC1=O)C(C)C</smiles> is A homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Trp, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has the role of metabolite. It has the role of antibacterial agent. It has the role of bacterial metabolite.   It is also related to or classified as macrocycle . It is also related to or classified as homodetic cyclic peptide, peptide antibiotic.
The molecule <smiles>[H][C@@]1(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@]2([H])CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC1=O)C(C)C</smiles> is A homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Phe, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has the role of antibacterial agent. It has the role of bacterial metabolite.   It is also related to or classified as macrocycle . It is also related to or classified as homodetic cyclic peptide, peptide antibiotic.
The molecule <smiles>Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1</smiles> is an imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a quinolin-3-yl group. A dual PI3K/mTOR inhibitor used in cancer treatment. It has the role of antineoplastic agent. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It has the role of mTOR inhibitor. It is also related to or classified as nitrile . It is also related to or classified as quinolines, ring assembly, imidazoquinoline, ureas.
The molecule <smiles>Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F</smiles> is an aminopyridine that is 4-(trifluoromethyl)pyridin-2-amine substituted at position 5 by a 2,6-di(morpholin-4-yl)pyrimidin-4-y group. A selective PI3K inhibitor with anti-tumour properties. It has the role of antineoplastic agent. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is also related to or classified as organofluorine compound . It is also related to or classified as aminopyridine, aminopyrimidine, morpholines.
The molecule <smiles>[H]C(c1ccc2nccc(-c3ccncc3)c2c1)=C1SC(=O)NC1=O</smiles> is A thiazolidinone that is the 5-{[4-(pyridin-4-yl)quinolin-6-yl]methylene} derivative of 1,3-thiazolidine-2,4-dione. A PI3K inhibitor. It has the role of antineoplastic agent. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is also related to or classified as pyridines, quinolines, thiazolidinone.
The molecule <smiles>[H][C@@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@]2([H])CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC1=O)C(C)C</smiles> is A homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Trp, L-Asn, L-Gln, L-Trp, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has the role of metabolite. It has the role of antibacterial agent.   It is also related to or classified as macrocycle . It is also related to or classified as homodetic cyclic peptide, peptide antibiotic.
The molecule <smiles>OC(=O)\C=C/C(O)=O.COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(-c4ccc(N5CCNCC5)c(c4)C(F)(F)F)c3c2c1</smiles> is the maleate salt of 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one. A dual PI3K/mTOR inhibitor. It has the role of antineoplastic agent. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It has the role of mTOR inhibitor. It is also related to or classified as maleate salt.
The molecule <smiles>NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is A member of the class of lividomycins that is paromomycin in which the 2-amino-2-deoxyglucopyranosyl moiety is lacking the hydroxy group at position 3. It has the role of metabolite. Its functional parent is paromomycin. It is also related to or classified as lividomycins.
The molecule <smiles>NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A member of the class of lividomycins that is lividomycin B in which position 4 of the diamino-L-idopyranosyl moiety has been converted into its alpha-D-mannopyranoside. It has the role of metabolite. Its functional parent is lividomycin B. Its functional parent is paromomycin. It is also related to or classified as lividomycins.
The molecule <smiles>COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(-c4ccc(N5CCNCC5)c(c4)C(F)(F)F)c3c2c1</smiles> is an imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 3-trifluoromethyl-4-(piperazin-1-yl)phenyl group and at position 8 by a 6-methoxypyridin-3-yl group. A dual PI3K/mTOR inhibitor. It has the role of antineoplastic agent. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It has the role of mTOR inhibitor.   It is also related to or classified as organofluorine compound . It is also related to or classified as pyridines, aromatic ether, imidazoquinoline, N-arylpiperazine.
The molecule <smiles>Cl.CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2NCC=C</smiles> is A hydrochloride that is the monohydrochloride salt of retaspimycin. A semi-synthetic water-soluble analogue of geldanamycin used in cancer treatment. It has the role of antineoplastic agent. It has the role of Hsp90 inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(OC)c3)cc2)cc(OC)c1</smiles> is A sulfonamide obtained by formal condensation of the sulfonic acid group of 4-[(3-methoxy-4-methylbenzoyl)amino]benzenesulfonic acid with the primary aromatic amino group of N-(3,5-dimethoxyphenyl)quinoxaline-2,3-diamine. A dual PI3K/mTOR inhibitor used in cancer treatment. It has the role of antineoplastic agent. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It has the role of mTOR inhibitor.   It is also related to or classified as sulfonamide . It is also related to or classified as benzamides, aromatic amine, aromatic ether, quinoxaline derivative.
The molecule <smiles>Cc1ccc(cc1)S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc2nsnc2c1</smiles> is A sulfonamide that is the N-4-toluenesulfonyl (N-tosyl) derivative of N-(2,1,3-benzothiadiazol-5-yl)quinoxaline-2,3-diamine. A selective PI3K inhibitor used in cancer treatment. It has the role of antineoplastic agent. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor.  It is also related to or classified as sulfonamide . It is also related to or classified as aromatic amine, quinoxaline derivative, benzothiadiazole.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is d-Glucosylsphingosine in which the anomeric configuration of the glucosyl moiety is beta. It is also related to or classified as beta-D-glucoside . It is also related to or classified as D-glucosylsphingosine .
The molecule <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/c1cc(\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)cc[n+]1CCO</smiles> is A pyridinium ion obtained by formal condensation between two molecules of retinol and one the amino group of ethanolamine. A major constituent of retinal pigment epithelium lipofuscin. It is also related to or classified as retinoid . It is also related to or classified as pyridinium ion.
The molecule <smiles>CCCCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of C20 sphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of C20 sphingosine. It is also related to or classified as sphingoid base(1+) .
The molecule <smiles>[H+].CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2NCC=C</smiles> is an organic cation obtained by protonation of retaspimycin. It is a conjugate acid of retaspimycin. It is also related to or classified as organic cation.
The molecule <smiles>C=1C(=C(C2=C(C1NC(=O)C(C)=CC=C[C@@H]([C@@H](OC(N)=O)C(C)=C[C@@H]([C@H]([C@H](C[C@@H](C2)C)OC)O)C)OC)O)NCC=C)O</smiles> is an ansamycin that is tanespimycin in which the benzoquinone moiety has been reduced to the corresponding hydroquinone. A semi-synthetic analogue of geldanamycin, it is used (generally as the hydrochloride salt) in cancer treatment. It has the role of antineoplastic agent. It has the role of Hsp90 inhibitor. Its functional parent is geldanamycin.   It is also related to or classified as hydroquinones . It is also related to or classified as ansamycin, carbamate ester, organic heterobicyclic compound, secondary amino compound, semisynthetic derivative.
The molecule <smiles>C12=CC=CC=C1C(=CC(O2)=O)C3=CC=CC=C3</smiles> is the simplest member of the class of neoflavones that is coumarin substituted by a phenyl group at position 4. It is also related to or classified as neoflavones .
The molecule <smiles>[H][C@]12CO[C@@H](O[C@@H]3O[C@H](COC)[C@@H](O[C@@H]4O[C@H](C)[C@H](OC)[C@H](O[C@H]5C[C@@]6(C)O[C@@]7(C[C@@H](O)[C@H](O[C@H]8C[C@@H](O)[C@H](OC(=O)c9c(C)c(Cl)c(O)c(Cl)c9OC)[C@@H](C)O8)[C@@H](C)O7)O[C@]6([H])[C@@H](C)O5)[C@H]4O)[C@H](O)[C@@H]3OC)[C@H](OC(C)=O)[C@]1([H])O[C@]1(O[C@H](C)[C@](O)([C@@H]3OCO[C@@H]13)C(C)=O)O2</smiles> is A polyketide antibiotic produced by Streptomyces curacoi. It has the role of antimicrobial agent. It has the role of bacterial metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as glycoside . It is also related to or classified as polyketide . It is also related to or classified as phenols . It is also related to or classified as organochlorine compound . It is also related to or classified as acetate ester .    It is also related to or classified as ortho ester . It is also related to or classified as methyl ketone, cyclic acetal, polysaccharide derivative.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)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](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino heptasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->3), (1->4) and (1->4). It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(-c4ccc(N5CC[NH2+]CC5)c(c4)C(F)(F)F)c3c2c1</smiles> is an organic cation obtained by protonation of the secondary amino group of 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one. It is a conjugate acid of BGT226 free base. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCCCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is the C20 analogue of sphingosine. It has the role of mouse metabolite.  It is also related to or classified as sphingoid . It is also related to or classified as aminodiol.
The molecule <smiles>C[C@@H](\C=C\C=C(/C)C(O)=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)\C=C(/C)C(=O)c1c(O)c(C)cc2C(=O)C(N)=CC(=O)c12</smiles> is A hydroxy monocarboxylic acid that is an intermediate in the biosynthesis of rifamycin. It has the role of bacterial metabolite.  It is also related to or classified as polyketide . It is also related to or classified as hydroxy-1,4-naphthoquinone, hydroxy monocarboxylic acid.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino heptasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->6), (1->4) and (1->4). It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>CCCCCCCC\C=C/C=C/CC(O)=O</smiles> is A long-chain polyunsaturated fatty acid that is tetradecanoic acid containing two double bonds at positions 3 and 5 (the 3E,5Z-geoisomer). It is a conjugate acid of (3E,5Z)-tetradecadienoate. It is also related to or classified as fatty acid 14:2 .  It is also related to or classified as long-chain fatty acid . It is also related to or classified as straight-chain fatty acid, polyunsaturated fatty acid.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino trisaccharide consisting of a sialyl residue linked (2->6) to a galactosyl residue that in turn is linked (1->4) to an O-6-sulfated glucosaminyl residue at the reducing end. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, oligosaccharide sulfate, amino trisaccharide.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)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[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino octasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue of which is also linked (1->6) a further alpha-D-mannosyl residue. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)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[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]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](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino oligosaccharide (an undecasaccharide derivative) comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->3), (1->4), (1->2), (1->6), (1->4) and (1->4), to the beta-D-mannosyl residue of which is also linked (1->3) an alpha-sialyl-(2->6)- beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-beta-D-alpha-D-mannosyl branch. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CC(C)CCCCCCCCCCC\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 methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-isoheptadec-2-enoic acid. It is a conjugate acid of (E)-isoheptadec-2-enoyl-CoA(4-).   It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as trans-2-enoyl-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, methyl-branched fatty acyl-CoA.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)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[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino nonasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue of which is also linked (1->6) an N-acetyl-beta-D-glucosaminyl-(1->2)-beta-D-alpha-D-mannosyl branch. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)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[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino decasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue of which is also linked (1->6) a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-beta-D-alpha-D-mannosyl branch. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino decasaccharide.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino trisaccharide comprising alpha-sialyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine linked in a (2->6) and (1->4) sequence. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino nonasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues connected by (2->6), (1->4), (1->3), (1->4), (1->3), (1->4) and  (1->3) linkages respectively, to the reducing-end and proximal N-acetyl-beta-D-glucosaminyl residues of which are also (1->3)-linked alpha-L-fucosyl residues. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino pentasaccharide consisting of alpha-sialyl, beta-D-galactosyl,N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues connected sequentially by (2->6), (1->4), (1->3 and (1->4)) linkages. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCC</smiles> is A C20 phytoceramide in which the ceramide N-acyl group is specified as 2-hydroxytetradecanoyl. It is also related to or classified as C20 phytoceramide .
The molecule <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC</smiles> is A C20 phytoceramide in which the ceramide N-acyl group is specified as tetradecanoyl. It is also related to or classified as C20 phytoceramide .
The molecule <smiles>CCCCCCCC\C=C/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 an unsaturated fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E,5Z)-tetradecadienoic acid. Its functional parent is (3E,5Z)-tetradecadienoic acid. It is a conjugate acid of (3E,5Z)-tetradecadienoyl-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 unsaturated fatty acyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A dihydroceramide that is the N-(octacosanoyl) derivative of sphinganine. It is also related to or classified as N-(ultra-long-chain-acyl)-sphingoid base . It is also related to or classified as N-acylsphinganine .
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC</smiles> is A C20 dihydroceramide in which the ceramide N-acyl group is specified as tetradecanoyl (myristoyl). It is also related to or classified as Cer(d34:0) . It is also related to or classified as C20 dihydroceramide .