Soyasaponin I
precursor
Showing entry for Soyasaponin I
Identification
- PhytoHub ID
- PHUB000187
- Name
- Soyasaponin I
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 943.134
- Monoisotopic Mass
- 942.518815672
- Chemical Formula
- C48H78O18
- IUPAC Name
- soyasaponin I
- InChI Key
- PTDAHAWQAGSZDD-IOVCITQVSA-N
- InChI Identifier
InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
- SMILES
[H][C@@]12CC(C)(C)C[C@@H](O)[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](C)[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)
- 2.25e-01 g/l
- LogS (ALOGPS)
- -3.62
- LogP (ALOGPS)
- 2.17
- Hydrogen Acceptors
- 18
- Hydrogen Donors
- 11
- Rotatable Bond Count
- 9
- Polar Surface Area
- 294.97999999999996
- Refractivity
- 230.76110000000008
- Polarizability
- 101.58730629806021
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.648674430892787
- pKa (strongest acidic)
- 3.317895772495015
Taxonomy
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Spectra
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Chickpea | Pulses and beans | Publications | Show | |
| Common bean | Pulses and beans | Publications | Show | |
| Lentils | Pulses and beans | Publications | Show | |
| Soy bean | Soy and soy products | Publications | Show |
Metabolism
No metabolism information available
Soyasaponin I