precursor

Showing entry for Maslinic acid

Identification

PhytoHub ID
PHUB000175
Name
Maslinic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
472.71
Monoisotopic Mass
472.355260026
Chemical Formula
C30H48O4
IUPAC Name
(4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
InChI Key
MDZKJHQSJHYOHJ-RRJQVOCQNA-N
InChI Identifier
InChI=1/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/s2
SMILES
[H][[email protected]@]12CC(C)(C)CC[[email protected]@]1(CC[[email protected]]1(C)C2=CC[[email protected]]2([H])[[email protected]@]3(C)C[[email protected]@H](O)[[email protected]](O)C(C)(C)[[email protected]]3([H])CC[[email protected]@]12C)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.04e-03 g/l
LogS (ALOGPS)
-5.07
LogP (ALOGPS)
6.06
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
77.75999999999999
Refractivity
134.98600000000002
Polarizability
55.85611327924355
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.1598164618201197
pKa (strongest acidic)
4.744259192011683
Number of Rings
5
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Terpenoids
Class
Triterpenoids
Sub-class
Miscellaneous triterpenoids

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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