precursor

Showing entry for Medicagenic acid

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
MOLSDFPDBSMILESInChI

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
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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

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