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
MOLSDFPDBSMILESInChI

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
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Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

Spectra

No spectra information available

Food Sources

NameGroup
Soy beanSoy and soy products PublicationsShow

Metabolism

No metabolism information available

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