Brassicasterol
precursor
Showing entry for Brassicasterol
Identification
- PhytoHub ID
- PHUB000470
- Name
- Brassicasterol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 398.675
- Monoisotopic Mass
- 398.354866101
- Chemical Formula
- C28H46O
- IUPAC Name
- (7S,9aR,11aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
- InChI Key
- OILXMJHPFNGGTO-VFZJMRPLSA-N
- InChI Identifier
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23?,24?,25?,26?,27-,28+/m0/s1
- SMILES
CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
- Structure
Structure for Brassicasterol
Calculated Properties
- Solubility (ALOGPS)
- 3.47e-05 g/l
- LogS (ALOGPS)
- -7.06
- LogP (ALOGPS)
- 6.48
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 4
- Polar Surface Area
- 20.23
- Refractivity
- 126.28169999999999
- Polarizability
- 51.38076225185809
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.397243770292629
- pKa (strongest acidic)
- 18.20428950550382
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Phytosterols
- Sub-class
- Not Available
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP002695 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP008184 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| PS080201 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Alfalfa | Herbs and Spices | Publications | Show | |
| Apple | Fruit, Pomes | Publications | Show | |
| Broccoli | Vegetables, Cabbages | Publications | Show | |
| Brussel sprouts | Vegetables, Cabbages | Publications | Show | |
| Cauliflower | Vegetables, Cabbages | Publications | Show | |
| Common beetroot | Vegetables, Root vegetables | Publications | Show | |
| Dill | Herbs and Spices | Publications | Show | |
| European plum | Fruit, Drupes | Publications | Show | |
| Parsley | Herbs and Spices | Publications | Show | |
| Pepper | Herbs and Spices | Publications | Show | |
| Rapeseed | Oilseed crops | Publications | Show | |
| Spinach | Vegetables, Leaf vegetables | Publications | Show | |
| Vaccinium (Blueberry, Cranberry, Huckleberry) | Fruit, Berries | 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