precursor
Showing entry for Spinasterol-alpha
Identification
- PhytoHub ID
- PHUB000480
- Name
- Spinasterol-alpha
- Synonyms
- Bessisterol
- Chondrillasterol
- Spinasterin-alpha
- CAS Number
- Not Available
- Average Mass
- 412.702
- Monoisotopic Mass
- 412.370516166
- Chemical Formula
- C29H48O
- IUPAC Name
- (2S,5S,7S,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol
- InChI Key
- JZVFJDZBLUFKCA-JWSROWKMSA-N
- InChI Identifier
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25?,26?,27?,28+,29-/m1/s1
- SMILES
[H][C@@]12CC=C3C4CCC([C@H](C)\C=C\[C@@H](CC)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.40e-05 g/l
- LogS (ALOGPS)
- -7.08
- LogP (ALOGPS)
- 7.46
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 5
- Polar Surface Area
- 20.23
- Refractivity
- 130.88269999999997
- Polarizability
- 52.626008311621916
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.3283583703607977
- pKa (strongest acidic)
- 18.361777845540015
External Links
No external links
Taxonomy
- Family
- Terpenoids
- Class
- Phytosterols
- Sub-class
- Not Available
Spectra
Record ID | Source | Description | View |
---|---|---|---|
JP002698 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP009475 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP009476 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
Alfalfa | Herbs and Spices | Publications | Show | |
Peanut butter | Fats and oils | Publications | Show | |
Spinach | Vegetables, Leaf vegetables | Publications | Show |
Metabolism
No metabolism information available