Showing chemical card for 3,4,5-trihydroxy-6-[(2-{3-hydroxy-3-methyl-2-[(E)-2-{2-methyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,8,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,19-nonaen-1-yl]oxiran-2-yl}ethenyl]cyclopentyl}propan-2-yl)oxy]oxane-2-carboxylic acid (CFc000161914)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2022-08-28 10:25:12 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-09-13 23:51:31 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemfont ID | CFc000161914 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecule Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3,4,5-trihydroxy-6-[(2-{3-hydroxy-3-methyl-2-[(E)-2-{2-methyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,8,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,19-nonaen-1-yl]oxiran-2-yl}ethenyl]cyclopentyl}propan-2-yl)oxy]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Definition | Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-[(2-{3-hydroxy-3-methyl-2-[(E)-2-{2-methyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,8,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,19-nonaen-1-yl]oxiran-2-yl}ethenyl]cyclopentyl}propan-2-yl)oxy]oxane-2-carboxylic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for CFc000161914 (3,4,5-trihydroxy-6-[(2-{3-hydroxy-3-methyl-2-[(E)-2-{2-methyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,8,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,19-nonaen-1-yl]oxiran-2-yl}ethenyl]cyclopentyl}propan-2-yl)oxy]oxane-2-carboxylic acid)3D MOL for CFc000161914 (3,4,5-trihydroxy-6-[(2-{3-hydroxy-3-methyl-2-[(E)-2-{2-methyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,8,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,19-nonaen-1-yl]oxiran-2-yl}ethenyl]cyclopentyl}propan-2-yl)oxy]oxane-2-carboxylic acid)3D SDF for CFc000161914 (3,4,5-trihydroxy-6-[(2-{3-hydroxy-3-methyl-2-[(E)-2-{2-methyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,8,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,19-nonaen-1-yl]oxiran-2-yl}ethenyl]cyclopentyl}propan-2-yl)oxy]oxane-2-carboxylic acid)3D-SDF for CFc000161914 (3,4,5-trihydroxy-6-[(2-{3-hydroxy-3-methyl-2-[(E)-2-{2-methyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,8,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,19-nonaen-1-yl]oxiran-2-yl}ethenyl]cyclopentyl}propan-2-yl)oxy]oxane-2-carboxylic acid)PDB for CFc000161914 (3,4,5-trihydroxy-6-[(2-{3-hydroxy-3-methyl-2-[(E)-2-{2-methyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,8,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,19-nonaen-1-yl]oxiran-2-yl}ethenyl]cyclopentyl}propan-2-yl)oxy]oxane-2-carboxylic acid)3D PDB for CFc000161914 (3,4,5-trihydroxy-6-[(2-{3-hydroxy-3-methyl-2-[(E)-2-{2-methyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,8,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,19-nonaen-1-yl]oxiran-2-yl}ethenyl]cyclopentyl}propan-2-yl)oxy]oxane-2-carboxylic acid)SMILES for CFc000161914 (3,4,5-trihydroxy-6-[(2-{3-hydroxy-3-methyl-2-[(E)-2-{2-methyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,8,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,19-nonaen-1-yl]oxiran-2-yl}ethenyl]cyclopentyl}propan-2-yl)oxy]oxane-2-carboxylic acid)[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1OC1(C)C(\[H])=C(/[H])C1C(CCC1(C)O)C(C)(C)OC1OC(C(O)C(O)C1O)C(O)=O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)CCC=C(C)C INCHI for CFc000161914 (3,4,5-trihydroxy-6-[(2-{3-hydroxy-3-methyl-2-[(E)-2-{2-methyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,8,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,19-nonaen-1-yl]oxiran-2-yl}ethenyl]cyclopentyl}propan-2-yl)oxy]oxane-2-carboxylic acid)InChI=1S/C46H66O9/c1-30(2)16-13-19-32(4)21-15-23-33(5)22-14-20-31(3)17-11-12-18-34(6)24-25-37-46(10,54-37)29-27-36-35(26-28-45(36,9)52)44(7,8)55-43-40(49)38(47)39(48)41(53-43)42(50)51/h11-12,14-18,20-25,27,29,35-41,43,47-49,52H,13,19,26,28H2,1-10H3,(H,50,51)/b12-11+,20-14+,23-15+,25-24+,29-27+,31-17+,32-21+,33-22+,34-18+ Structure for CFc000161914 (3,4,5-trihydroxy-6-[(2-{3-hydroxy-3-methyl-2-[(E)-2-{2-methyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,8,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,19-nonaen-1-yl]oxiran-2-yl}ethenyl]cyclopentyl}propan-2-yl)oxy]oxane-2-carboxylic acid)
3D Structure for CFc000161914 (3,4,5-trihydroxy-6-[(2-{3-hydroxy-3-methyl-2-[(E)-2-{2-methyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,8,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,19-nonaen-1-yl]oxiran-2-yl}ethenyl]cyclopentyl}propan-2-yl)oxy]oxane-2-carboxylic acid) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C46H66O9 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 763.025 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 762.470683705 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3,4,5-trihydroxy-6-[(2-{3-hydroxy-3-methyl-2-[(E)-2-{2-methyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,8,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,19-nonaen-1-yl]oxiran-2-yl}ethenyl]cyclopentyl}propan-2-yl)oxy]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3,4,5-trihydroxy-6-[(2-{3-hydroxy-3-methyl-2-[(E)-2-{2-methyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,8,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,19-nonaen-1-yl]oxiran-2-yl}ethenyl]cyclopentyl}propan-2-yl)oxy]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1OC1(C)C(\[H])=C(/[H])C1C(CCC1(C)O)C(C)(C)OC1OC(C(O)C(O)C1O)C(O)=O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)CCC=C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C46H66O9/c1-30(2)16-13-19-32(4)21-15-23-33(5)22-14-20-31(3)17-11-12-18-34(6)24-25-37-46(10,54-37)29-27-36-35(26-28-45(36,9)52)44(7,8)55-43-40(49)38(47)39(48)41(53-43)42(50)51/h11-12,14-18,20-25,27,29,35-41,43,47-49,52H,13,19,26,28H2,1-10H3,(H,50,51)/b12-11+,20-14+,23-15+,25-24+,29-27+,31-17+,32-21+,33-22+,34-18+ | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AAWMGAPCATZPJY-CNSCNTIZSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0181506 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
