mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1CS([O-])(=O)=O</smiles> is an organophosphate oxoanion that is the trianion of 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate; major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycerol in which both the acyl groups are specified as arachidonoyl. Its functional parent is arachidonic acid. It is also related to or classified as diarachidonoylglycerol . It is also related to or classified as 1,2-diacyl-sn-glycerol . It is also related to or classified as 1,2-diarachidonoylglycerol . It is also related to or classified as diacylglycerol 40:8 .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-bisphosphate; major species at pH 7.3. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) .
The molecule <smiles>OC(=O)C(=C)Oc1cccc(c1)C(O)=O</smiles> is A dicarboxylic acid that is benzoic acid in which the hydrogen at position 3 is replaced by a (1-carboxyvinyl)oxy group. Its functional parent is acrylic acid. It is a conjugate acid of 3-[(1-carboxylatovinyl)oxy]benzoate(2-).    It is also related to or classified as enol ether . It is also related to or classified as benzoic acids, aromatic ether, dicarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl and lauroyl respectively. Its functional parent is octadecanoic acid. It is a conjugate acid of 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-). It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) . It is also related to or classified as dodecanoate ester .
The molecule <smiles>OC(CS([O-])(=O)=O)C=O</smiles> is an organosulfonate oxoanion that is the conjugate base of 3-sulfolactaldehyde, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as alkanesulfonate oxoanion .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate; major species at pH 7.3. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) .
The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[N+]([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-beta-L-evernitrose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[NH3+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-beta-L-evernosamine; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>OCC1(O)O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@@H]1O</smiles> is an organosulfonate oxoanion that is the conjugate base of 6-deoxy-6-sulfo-D-fructofuranose, obtained by deprotonation of the sulfonate OH group; major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-bisphosphate; major species at pH 7.3. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) .
The molecule <smiles>CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has the role of antineoplastic agent. It has the role of bone density conservation agent. It has the role of hepatoprotective agent. It has the role of apoptosis inducer. It has the role of plant metabolite. It has the role of cardioprotective agent. It is also related to or classified as beta-D-glucoside . It is also related to or classified as tetracyclic triterpenoid, 12beta-hydroxy steroid, 20-hydroxy steroid, ginsenoside.
The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosides, and in which a double bond has been introduced at the 24-25 position. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as tetracyclic triterpenoid, 12beta-hydroxy steroid, ginsenoside.
The molecule <smiles>COC[C@H]1O[C@@H](OC)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2OC)[C@H]1O</smiles> is an amino disaccharide consisting of 6-O-methyl-beta-D-galactosamine having a 2-O-methyl-beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has the role of epitope. It is also related to or classified as amino disaccharide, methyl glycoside.
The molecule <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside and alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has the role of antiviral agent. It has the role of hypoglycemic agent. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as tetracyclic triterpenoid, 12beta-hydroxy steroid, disaccharide derivative, ginsenoside.
The molecule <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has the role of antineoplastic agent. It has the role of anti-allergic agent. It has the role of hepatoprotective agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid . It is also related to or classified as beta-D-glucoside .    It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as tetracyclic triterpenoid, 12beta-hydroxy steroid, ginsenoside.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate; major species at pH 7.3. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) .
The molecule <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside and beta-D-xylopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has the role of antioxidant. It has the role of antidepressant. It has the role of NMDA receptor antagonist. It has the role of neuroprotective agent. It has the role of plant metabolite. It has the role of cardioprotective agent. It is also related to or classified as beta-D-glucoside . It is also related to or classified as tetracyclic triterpenoid, 12beta-hydroxy steroid, disaccharide derivative, ginsenoside.
The molecule <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has the role of plant metabolite. It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid . It is also related to or classified as beta-D-glucoside .     It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as tetracyclic triterpenoid, 12beta-hydroxy steroid, disaccharide derivative, ginsenoside.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-acyl-2-linoleoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dilinoleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-acyl-2-linoleoyl-sn-glycero-3-phosphate(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=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\C=C/C\C=C/CCCCC</smiles> is A 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 2-acyl group is specified as linoleoyl. It is also related to or classified as 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) . It is also related to or classified as phosphatidylinositol 36:3(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=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)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-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(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C</smiles> is A ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has the role of apoptosis inhibitor. It has the role of plant metabolite. It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid . It is also related to or classified as beta-D-glucoside .     It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as tetracyclic triterpenoid, 12beta-hydroxy steroid, 6alpha-hydroxy steroid, ginsenoside.
The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)NO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-N-hydroxy-beta-L-evernosamine(2-); major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=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)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-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>CCCCCCCCCCCCCCCCCC(=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\C=C/CCCCCCCC</smiles> is A 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 2-acyl group is specified as oleoyl. It is also related to or classified as 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) .
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]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@@](C)(O)CCC=C(C)C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O</smiles> is A ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 6 has been converted to the corresponding alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has the role of anticoagulant. It has the role of plant metabolite. It has the role of cardioprotective agent. It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid . It is also related to or classified as beta-D-glucoside .      It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as tetracyclic triterpenoid, 12beta-hydroxy steroid, 20-hydroxy steroid, disaccharide derivative, ginsenoside.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](\C=C\[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A C-glycosylphytoceramide consisting of 1-O-(alpha-D-galactopyranosyl)-N-nonacosanoylphytosphingosine with the anomeric oxygen replaced by a methylylidene group. It has the role of ceramide allergen. It is also related to or classified as C-glycosylphytoceramide.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=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)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1,2-dilinoleoyl-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>CCCCC\C=C/C\C=C/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\C=C/C\C=C/CCCCC</smiles> is A phosphatidylinositol 36:4(1-) obtained by deprotonation of the phosphate OH group of 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol; major species at pH 7.3. It is also related to or classified as phosphatidylinositol 36:4(1-) .
The molecule <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside and alpha-L-arabinofuranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has the role of hypoglycemic agent. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as tetracyclic triterpenoid, 12beta-hydroxy steroid, disaccharide derivative, ginsenoside.
The molecule <smiles>OCCCCCCCCCCCCCC(O)=O</smiles> is an omega-hydroxy-long-chain fatty acid that is myristic (tetradecanoic) acid substituted at position 14 by a hydroxy group. Its functional parent is tetradecanoic acid. It is a conjugate acid of 14-hydroxymyristate. It is also related to or classified as omega-hydroxy-long-chain fatty acid .
The molecule <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranoside and beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as tetracyclic triterpenoid, 12beta-hydroxy steroid, disaccharide derivative, ginsenoside.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](NC(=O)CCCCCCCc1ccccc1)\C=C\[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A C-glycosylphytoceramide consisting of 1-O-(alpha-D-galactopyranosyl)-N-(8-phenyloctanoyl)phytosphingosine with the anomeric oxygen replaced by a methylylidene group. It has the role of ceramide allergen. It is also related to or classified as C-glycosylphytoceramide.
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@@H](O)CCCCCCCCCCC(O)=O</smiles> is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (S)-3-hydroxytetradecanedioic acid. Its functional parent is tetradecanedioic acid. It is a conjugate acid of (3S)-hydroxytetradecanedioyl-CoA(5-). It is also related to or classified as (S)-3-hydroxyacyl-CoA .
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\CCCCCCCCCCC(O)=O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2E)-tetradecenedioic acid. It is a conjugate acid of (2E)-tetradecenedioyl-CoA(5-). It is also related to or classified as acyl-CoA .
The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A nicotinamide dinucleotide that is NAD(+) in which the anomeric centre of the ribosylnicotinamide moiety has alpha- rather than beta-configuration. It is a conjugate acid of alpha-NAD(1-). It is also related to or classified as nicotinamide dinucleotide.
The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A nicotinamide dinucleotide that is NADP(+) in which the anomeric centre of the ribosyldihydronicotinamide moiety has alpha- rather than beta-configuration. It is a conjugate acid of alpha-NADP(3-). It is also related to or classified as nicotinamide dinucleotide.
The molecule <smiles>Oc1cc(I)cc(c1)[N+]([O-])=O</smiles> is phenol substituted with iodo and nitro groups at the 3 and 5 positions respectively. It is also related to or classified as organoiodine compound . It is also related to or classified as 3-nitrophenols.
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)CC(=O)CCCCCCCCCCC(O)=O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxotetradecanedioic acid. It is a conjugate acid of 3-oxotetradecanedioyl-CoA(5-). It is also related to or classified as acyl-CoA .
The molecule <smiles>NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the two diphosphate OH groups of alpha-NADH; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
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\CCCCCCCCCCCCC(O)=O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2E)-hexadecenedioic acid. Its functional parent is hexadecanedioic acid. It is a conjugate acid of (2E)-hexadecenedioyl-CoA(5-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta,  12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has the role of plant metabolite. It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid . It is also related to or classified as beta-D-glucoside .     It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as tetracyclic triterpenoid, 12beta-hydroxy steroid, disaccharide derivative, ginsenoside.