Identification

PhytoHub ID
PHUB000164
Name
Betulonic acid
Synonyms
  • (1R,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a
CAS Number
Not Available
Average Mass
454.695
Monoisotopic Mass
454.344695341
Chemical Formula
C30H46O3
IUPAC Name
(1R,2R,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid
InChI Key
SLJTWDNVZKIDAU-FLPHSFLBSA-N
InChI Identifier
InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30?/m0/s1
SMILES
[H]OC(=O)C12CC[C@@]([H])(C(C)=C)[C@]1([H])[C@@]1([H])CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2
Structure

Calculated Properties

Solubility (ALOGPS)
1.39e-04 g/l
LogS (ALOGPS)
-6.51
LogP (ALOGPS)
5.81
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
54.37
Refractivity
131.80319999999998
Polarizability
53.89562426355228
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-7.4708849644829325
pKa (strongest acidic)
4.748312444687208
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Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Miscellaneous triterpenoids

Spectra

No spectra information available

Food Sources

NameGroup
JujubeFruit, Other fruits PublicationsShow

Metabolism

No metabolism information available

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