Identification

PhytoHub ID
PHUB000178
Name
Medicagenic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
502.692
Monoisotopic Mass
502.329439201
Chemical Formula
C30H46O6
IUPAC Name
(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
InChI Key
IDGXIXSKISLYAC-WNTKNEGGSA-N
InChI Identifier
InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1
SMILES
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2C1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
6.10e-03 g/l
LogS (ALOGPS)
-4.92
LogP (ALOGPS)
4.15
Hydrogen Acceptors
6
Hydrogen Donors
4
Rotatable Bond Count
2
Polar Surface Area
115.06
Refractivity
136.7032
Polarizability
56.62235763181093
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.16940084496013
pKa (strongest acidic)
4.282658569011439
FreewebChemaxon powered

Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

Spectra

No spectra information available

Food Sources

NameGroup
AlfalfaHerbs and Spices PublicationsShow

Metabolism

No metabolism information available

Back