PhytoHub: Showing entry for Spinasterol-alpha

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

MOL SDF PDB SMILES InChI

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

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Showing entry for Spinasterol-alpha