Betulin
precursor
Showing entry for Betulin
Identification
- PhytoHub ID
- PHUB000012
- Name
- Betulin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 442.728
- Monoisotopic Mass
- 442.38108085
- Chemical Formula
- C30H50O2
- IUPAC Name
- (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-9-ol
- InChI Key
- FVWJYYTZTCVBKE-ROUWMTJPSA-N
- InChI Identifier
InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
- SMILES
[H][C@]12[C@@H](CC[C@]1(CO)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C
- Structure
Structure for Betulin
Calculated Properties
- Solubility (ALOGPS)
- 3.21e-04 g/l
- LogS (ALOGPS)
- -6.14
- LogP (ALOGPS)
- 5.34
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 40.46
- Refractivity
- 132.683
- Polarizability
- 54.71670700590897
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -0.6518587038951265
- pKa (strongest acidic)
- 18.849606698531858
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Miscellaneous terpenoids
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QFT | Thermo Fisher Scientific Q-Exactive HF | Negative | 35V | View Spectrum | |
| LC-MS/MS | LC-ESI-QFT | Thermo Fisher Scientific Q-Exactive HF | Negative | 45V | View Spectrum | |
| LC-MS/MS | LC-ESI-QFT | Thermo Fisher Scientific Q-Exactive HF | Negative | 65V | View Spectrum | |
| LC-MS/MS | LC-ESI-QFT | Thermo Fisher Scientific Q-Exactive HF | Positive | 35V | View Spectrum | |
| LC-MS/MS | LC-ESI-QFT | Thermo Fisher Scientific Q-Exactive HF | Positive | 45V | View Spectrum | |
| LC-MS/MS | LC-ESI-QFT | Thermo Fisher Scientific Q-Exactive HF | Positive | 65V | View Spectrum |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Broad bean | Pulses and beans | Publications | Show | |
| Common hazelnut | Nuts | 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