precursor

Showing entry for Betulonic acid

Identification

PhytoHub ID
PHUB000164
Name
Betulonic acid
Systematic Name
Not Available
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,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-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
Similar Structures

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)
-7.470884964482933
pKa (strongest acidic)
4.748312444687208
Number of Rings
5
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Triterpenoids
Sub-class
Miscellaneous triterpenoids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Triterpenoids
Direct Parent Name
Triterpenoids
Alternative Parent Names
["18-hydroxysteroids", "Carboxylic acids", "Cyclic ketones", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxosteroids"]
External Descriptor Annotations
Not Available
Substituent Names
["18-hydroxysteroid", "18-oxosteroid", "Aliphatic homopolycyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic ketone", "Hydrocarbon derivative", "Hydroxysteroid", "Ketone", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxosteroid", "Steroid", "Triterpenoid"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000900000-a10cbc0fbf308f41dac82017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0123900000-1bf720652a7d3279c8182017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-2197400000-82d6032619214210927b2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-96c52197284459d32d4f2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-0000900000-1e1e2697fb3c9d375eaa2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-6005900000-3f875a2afb841a5431ee2017-06-28View Spectrum

Food Sources

NameGroup
JujubeFruit, Other fruits PublicationsShow

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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