mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=C(SC2=C1C(=O)N(C(=N2)C)N=CC3=CC=C(C=C3)OC)C</smiles> is 3-[(4-methoxyphenyl)methylideneamino]-2,5,6-trimethyl-4-thieno[2,3-d]pyrimidinone. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3C[C@H](C(=O)O)O</smiles> is a propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a 5-benzyloxy-1H-indol-3-yl group at the 3-position. It derives from a propionic acid and a 1H-indole. It is a conjugate acid of a (R)-3-(5-benzyloxyindol-3-yl)lactate.
The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O</smiles> is a heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-b-D-GlcAp-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is a heparin decasaccharide, an oligosaccharide sulfate and an amino decasaccharide.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A  purine ribonucleoside 5'-diphosphate resulting from the formal condensation of the hydroxy group at the 5' position of guanosine with pyrophosphoric acid. It has the role of uncoupling protein inhibitor. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of GDP(2-). It is also related to or classified as purine ribonucleoside 5'-diphosphate, guanosine 5'-phosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino hexasaccharide consisting of alpha-L-fucose, beta-D-galactose, N-acetyl-alpha-D-galactosamine, alpha-D-galactose, beta-D-galactose and beta-D-glucose residues joined in sequence with (1->2)-, (1->3)-, (1->3)-, (1->4)- and (1->4)-linkages, respectively. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 22 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine .
The molecule <smiles>CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C</smiles> is A carotenol, the structure of which is (6'R)-beta,epsilon-carotene hydroxy-substituted at C-3 with R-stereochemistry. It is also related to or classified as carotenol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>[Na+].[O-]Cl(=O)=O</smiles> is an inorganic sodium salt that has chlorate as the counter-ion. An oxidising agent, it is used for bleaching paper and as a herbicide. It is also used in the manufacture of dyes, explosives and matches. It has the role of herbicide. It is also related to or classified as chlorate salt, inorganic sodium salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCC</smiles> is A 3-sn-phosphatidyl-L-serine in which the two phosphatidyl acyl groups are specified as lauroyl (dodecanoyl). It is a conjugate acid of 1,2-dilauroyl-sn-glycero-3-phosphoserine(1-). It is also related to or classified as 3-sn-phosphatidyl-L-serine . It is also related to or classified as dodecanoate ester .
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC</smiles> is A 3-sn-phosphatidyl-L-serine in which the two phosphatidyl acyl groups are specified as octanoyl. It is a conjugate acid of 1,2-dioctanoyl-sn-glycero-3-phosphoserine(1-). It is also related to or classified as 3-sn-phosphatidyl-L-serine . It is also related to or classified as octanoate ester .
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine .
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol in which the two phosphatidyl acyl groups are specified as octanoyl. It is a conjugate acid of 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is also related to or classified as 1-phosphatidyl-1D-myo-inositol . It is also related to or classified as octanoate ester .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine . It is also related to or classified as 15-methylhexadecaphytosphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is A N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\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 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>CN(C)c1ccc(cc1)\C=C\c1cc[n+](C)cc1</smiles> is A pyridinium cation obtained by methylation at position 1 of 4-(4-dimethylaminostyryl)pyridine. It is also related to or classified as pyridinium ion.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=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 polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA. It is also related to or classified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as very long-chain acyl-CoA(4-) .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) . It is also related to or classified as very long-chain 3-oxoacyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine . It is also related to or classified as 15-methylhexadecaphytosphingosine .
The molecule <smiles>Nc1nc(=O)[nH]c2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-monophosphate that is the 2-oxo derivative of AMP. Its functional parent is adenosine 5'-monophosphate. It is a conjugate acid of 2-oxo-AMP(2-). It is also related to or classified as purine ribonucleoside 5'-monophosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](NC(C)=O)[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]2NC(C)=O)[C@H]1O</smiles> is A branched amino pentasaccharide comprising two galactosyl-(1->4)-N-acetylglucosaminyl units linked beta(1->3) and beta(1->6) to a D-galactose residue. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O</smiles> is an amino trisaccharide comprising two alpha-sialyl residues joined by a (2->8)-linkage and attached in turn by a (2->8)-linkage to a third sialyl residue of unspecified anomeric configuration. It is also related to or classified as amino trisaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(O)=O</smiles> is A polyprenol phosphate having ten prenyl units in the chain (the 2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E-isomer). It is a conjugate acid of trans,polycis-decaprenyl phosphate(2-). It is also related to or classified as polyprenol phosphate.
The molecule <smiles>NCCCNCCC[C@H](N)C(O)=O</smiles> is an L-alpha-amino acid that is spermidine (1,5,10-triazadecane) carboxylated with S-configuration at the 2-position. It is also related to or classified as L-ornithine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine .
The molecule <smiles>NCCCNCC[C@H](N)C(O)=O</smiles> is the non-proteinogenic L-alpha-amino acid that is norspermidine (1,5,9-triazanonane) carboxylated with S-configuration at the 2-position. It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine . It is also related to or classified as 15-methylhexadecaphytosphingosine .
The molecule <smiles>O=C1c2ccccc2-c2c3OCOc3cc3ccnc1c23</smiles> is an oxoaporphine alkaloid that is 4,5,6,6a-tetradehydronoraporphin-7-one substituted by a methylenedioxy group across positions 1 and 2. It is isolated from Annona glabra and has been shown to exhibit antimicrobial and cytotoxic activities. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. Its functional parent is aporphine. It is also related to or classified as oxoaporphine alkaloid, oxacycle, organic heteropentacyclic compound, cyclic ketone, alkaloid antibiotic.
The molecule <smiles>CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O</smiles> is an aminoglycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol in which the pro-R hydroxy group has been converted into its 2-amino-alpha-D-glucoside derivative. Its functional parent is alpha-D-glucose. Its functional parent is 2-deoxystreptamine. It is also related to or classified as triamine . It is also related to or classified as aminoglycoside, primary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O</smiles> is an enantiomer of secoisolariciresinol having (+)-(2S,3S)-configuration. It is also related to or classified as secoisolariciresinol.
The molecule <smiles>CCCCC[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC([O-])=O</smiles> is A hydroxy fatty acid anion obtained by the deprotonation of the carboxy group of lipoxin B4: major species at pH 7.3. It is also related to or classified as hydroxy fatty acid anion, lipoxin anion.
The molecule <smiles>[NH3+][C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-Cys(IAN). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine .
The molecule <smiles>CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O</smiles> is A hydroxy fatty acid anion obtained by deprotonation of the carboxy function of lipoxin A4: major species at pH 7.3. It is also related to or classified as hydroxy fatty acid anion, lipoxin anion.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>OCc1ccccc1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A glycoside phosphate that is salicin bearing an O-phospho group at position 6. Its functional parent is salicin. It is a conjugate acid of salicin-6-phosphate(2-). It is also related to or classified as glycoside phosphate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-hexadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO</smiles> is A 1-acyl-sn-glycerol that has hexadecanoyl (palmitoyl) as the 1-acyl group. It is also related to or classified as 1-acyl-sn-glycerol . It is also related to or classified as 1-monopalmitoylglycerol . It is also related to or classified as monoacylglycerol 16:0 .
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(O)CO</smiles> is A 1-monoglyceride that has palmitoyl as the acyl group. A natural product found in Neolitsea daibuensis. It has the role of plant metabolite. It has the role of algal metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as 1-acylglycerol 16:0 .
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS[SeH])C(=O)NCC([O-])=O)C([O-])=O</smiles> is an carboxylic acid anion resulting from the deprotonation of both carboxy groups and the protonation of the primary amino group of glutathione. The major species at pH 7.3. It is also related to or classified as carboxylic acid anion .
The molecule <smiles>CC(C)=CCC[C@](C)(OC(C)=O)C=C</smiles> is the (S)-enantiomer of linalyl acetate. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as 3,7-dimethylocta-1,6-dien-3-yl acetate .
The molecule <smiles>CC(C)=CCC[C@@](C)(OC(C)=O)C=C</smiles> is the (R)-enantiomer of linalyl acetate. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as 3,7-dimethylocta-1,6-dien-3-yl acetate .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .