PhytoHub: Showing entry for Spinasterol-alpha

Spinasterol-alpha

Identification

PhytoHub ID

PHUB000480

Name

Spinasterol-alpha

Systematic Name

Not Available

Synonyms

Bessisterol
Chondrillasterol
Spinasterin-alpha

CAS Number

Not Available

Average Mass

412.702

Monoisotopic Mass

412.370516166

Chemical Formula

C₂₉H₄₈O

IUPAC Name

(5aS,7S,9aS,11aR)-1-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-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

Similar Structures

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
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
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

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

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Showing entry for Spinasterol-alpha