Identification

PhytoHub ID
PHUB000482
Name
Citrostadienol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
426.729
Monoisotopic Mass
426.38616623
Chemical Formula
C30H50O
IUPAC Name
(2S,5S,6S,7S,15R)-14-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol
InChI Key
LPZCCMIISIBREI-VMZJTLAQSA-N
InChI Identifier
InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24?,25+,26?,27?,28+,29-,30+/m1/s1
SMILES
[H][C@@]12CC=C3C4CCC([C@H](C)CC\C(=C\C)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)[C@H]2C
Structure

Calculated Properties

Solubility (ALOGPS)
7.56e-05 g/l
LogS (ALOGPS)
-6.75
LogP (ALOGPS)
7.85
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
5
Polar Surface Area
20.23
Refractivity
135.0877
Polarizability
54.56957747159784
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.0677290518229814
pKa (strongest acidic)
18.957638198850066
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Taxonomy

Family
Terpenoids
Class
Phytosterols
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
JP002696MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008181MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

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