Camelliasaponin C1
PubChem CID: 131752925
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| Compound Synonyms | Camelliasaponin C1 |
|---|---|
| Topological Polar Surface Area | 421.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Inchi Key | KRGSIOSNSSCAMH-PGGKNCGUSA-N |
| Rotatable Bond Count | 16.0 |
| Synonyms | Camelliasaponin C1 |
| Heavy Atom Count | 84.0 |
| Compound Name | Camelliasaponin C1 |
| Description | Constituent of Camellia japonica. Camelliasaponin C1 is found in tea and fats and oils. |
| Exact Mass | 1204.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1204.59 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2410.0 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1205.3 |
| 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-3-hydroxy-6-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-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/C58H92O26/c1-9-24(2)48(75)79-34-18-53(3,4)16-26-25-10-11-31-54(5)14-13-33(55(6,22-61)30(54)12-15-56(31,7)57(25,8)17-32(64)58(26,34)23-62)80-52-46(84-50-41(71)39(69)37(67)29(20-60)78-50)43(42(72)44(82-52)47(73)74)81-51-45(35(65)27(63)21-76-51)83-49-40(70)38(68)36(66)28(19-59)77-49/h9-10,26-46,49-52,59-72H,11-23H2,1-8H3,(H,73,74)/b24-9+ |
| Smiles | C/C=C(\C)/C(=O)OC1CC(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)CO)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)C)C)O)CO)(C)C |
| Xlogp | 0.3 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C58H92O26 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all