Soyasaponin I
precursor
Showing entry for Soyasaponin I
Identification
- PhytoHub ID
- PHUB000187
- Name
- Soyasaponin I
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 943.134
- Monoisotopic Mass
- 942.518815672
- Chemical Formula
- C48H78O18
- IUPAC Name
- (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
- 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@@]1(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@]2([H])O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)C[C@@H](O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
- Structure
Structure for Soyasaponin I
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
- 294.98
- Refractivity
- 230.7611
- Polarizability
- 101.34270105832356
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6486744308927874
- pKa (strongest acidic)
- 3.317895772495015
- Number of Rings
- 8
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Spectra from Online Resources
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 |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available