Elatoside J
PubChem CID: 177239
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| Compound Synonyms | Elatoside J, 171828-79-8, 10-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, Congmuyenosides A, Congmuyenoside A, DTXSID70938048, 3-{[Hexopyranosyl-(1->2)-[hexopyranosyl-(1->3)]hexopyranosyl]oxy}-23-hydroxyolean-12-en-28-oato(4-), Olean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl)oxy)-23-hydroxy-, (3beta,4alpha)- |
|---|---|
| Topological Polar Surface Area | 315.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 67.0 |
| Description | Constituent of Aralia elata (Japanese angelica tree). Congmuyenoside A is found in green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1820.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C48H78O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IIJRVKCBZJDXQK-UHFFFAOYSA-N |
| Fcsp3 | 0.9375 |
| Logs | -2.069 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.047 |
| Synonyms | Congmuyenoside A, Elatoside J |
| Compound Name | Elatoside J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 958.514 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 958.514 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 959.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.993024600000005 |
| Inchi | InChI=1S/C48H78O19/c1-43(2)13-15-48(42(60)61)16-14-46(5)22(23(48)17-43)7-8-28-44(3)11-10-29(45(4,21-52)27(44)9-12-47(28,46)6)65-41-38(67-40-36(59)34(57)31(54)25(19-50)63-40)37(32(55)26(20-51)64-41)66-39-35(58)33(56)30(53)24(18-49)62-39/h7,23-41,49-59H,8-21H2,1-6H3,(H,60,61) |
| Smiles | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Elata (Plant) Rel Props:Source_db:cmaup_ingredients