4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID: 131752923
Connections displayed (default: 10).
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| Topological Polar Surface Area | 418.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Inchi Key | YJHRQOHLZPTSKZ-PGGKNCGUSA-N |
| Rotatable Bond Count | 16.0 |
| Synonyms | Camelliasaponin B1 |
| Heavy Atom Count | 84.0 |
| Compound Name | 4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Description | Constituent of Camellia japonica. Camelliasaponin B1 is found in tea and fats and oils. |
| Exact Mass | 1202.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1202.57 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2440.0 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1203.3 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C58H90O26/c1-9-24(2)48(75)77-23-58-26(16-53(3,4)17-32(58)63)25-10-11-31-54(5)14-13-34(55(6,22-61)30(54)12-15-56(31,7)57(25,8)18-33(58)64)80-52-46(84-50-41(71)39(69)37(67)29(20-60)79-50)43(42(72)44(82-52)47(73)74)81-51-45(35(65)27(62)21-76-51)83-49-40(70)38(68)36(66)28(19-59)78-49/h9-10,22,26-46,49-52,59-60,62-72H,11-21,23H2,1-8H3,(H,73,74)/b24-9+ |
| Smiles | C/C=C(\C)/C(=O)OCC12C(CC(CC1O)(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C |
| Xlogp | -0.4 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C58H90O26 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all