Identification

PhytoHub ID
PHUB000009
Name
Ineketone
Synonyms
Not Available
CAS Number
Not Available
Average Mass
318.457
Monoisotopic Mass
318.219494826
Chemical Formula
C20H30O3
IUPAC Name
(4aS,4bS,7S,10aR)-7-ethenyl-5,10a-dihydroxy-1,1,4b,7-tetramethyl-3,4,4a,5,6,10-hexahydro-2H-phenanthren-9-one
InChI Key
BWRPYSJNBVBIRP-FLFBIERCSA-N
InChI Identifier
InChI=1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1
SMILES
CC1(C)CCC[C@H]2[C@]3(C)[C@@H](O)C[C@@](C)(C=C)C=C3C(=O)C[C@]12O
Structure

Calculated Properties

Solubility (ALOGPS)
4.91e-02 g/l
LogS (ALOGPS)
-3.81
LogP (ALOGPS)
2.71
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
57.53
Refractivity
92.12339999999999
Polarizability
36.466274333857456
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.982101612782304
pKa (strongest acidic)
13.866300246351376
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Taxonomy

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
JP010664MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
RiceCereals and cereal products PublicationsShow

Metabolism

No metabolism information available

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