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
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
External Links
- PubChem
- 65048
Taxonomy
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Spectra
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Alfalfa | Herbs and Spices | Publications | Show |
Metabolism
No metabolism information available