precursor
Showing entry for Soyasapogenol B
Identification
- PhytoHub ID
- PHUB000185
- Name
- Soyasapogenol B
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 1269.388
- Monoisotopic Mass
- 1268.603727071
- Chemical Formula
- C59H96O29
- IUPAC Name
- soyasaponin A1
- InChI Key
- XFXHYKZIZSNVSQ-TZRAUYBZSA-N
- InChI Identifier
InChI=1S/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(64)20-79-49)84-50-39(73)34(68)31(65)25(17-60)80-50/h8,23-47,49-53,60-76H,9-21H2,1-7H3,(H,77,78)/t23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,49-,50-,51-,52-,53+,55+,56-,57+,58+,59+/m0/s1
- SMILES
[H][C@@]12CC(C)(C)[C@@H](O)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.19e+00 g/l
- LogS (ALOGPS)
- -2.48
- LogP (ALOGPS)
- -0.66
- Hydrogen Acceptors
- 29
- Hydrogen Donors
- 18
- Rotatable Bond Count
- 15
- Polar Surface Area
- 473.51000000000016
- Refractivity
- 292.3763999999999
- Polarizability
- 131.78844248081273
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.685513321157802
- pKa (strongest acidic)
- 3.3178957718885362
External Links
- ChEBI
- 9210
Taxonomy
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Spectra
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Soy bean | Soy and soy products | Publications | Show |
Metabolism
No metabolism information available