Officinalisnin I
precursor
Showing entry for Officinalisnin I
Identification
- PhytoHub ID
- PHUB000016
- Name
- Officinalisnin I
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 921.084
- Monoisotopic Mass
- 920.498080227
- Chemical Formula
- C45H76O19
- IUPAC Name
- officinalisnin I
- InChI Key
- SORUXVRKWOHYEO-YGNOLRTQSA-N
- InChI Identifier
InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45-/m1/s1
- SMILES
C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 7.46e-01 g/l
- LogS (ALOGPS)
- -3.09
- LogP (ALOGPS)
- -0.49
- Hydrogen Acceptors
- 19
- Hydrogen Donors
- 12
- Rotatable Bond Count
- 13
- Polar Surface Area
- 307.37
- Refractivity
- 220.16590000000002
- Polarizability
- 98.64207049634103
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.6483775957536517
- pKa (strongest acidic)
- 11.557459716650854
Taxonomy
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Spectra
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Asparagus | Vegetables, Other vegetables | Publications | Show |
Metabolism
No metabolism information available
Officinalisnin I