Structure Database (LMSD)

Common Name
Medicagenic acid
Systematic Name
(4S)-2β,3β-Dihydroxyolean-12-ene-23,28-dioic acid
Synonyms
LM ID
LMPR0106150034
Formula
C30H46O6
Exact Mass
Calculate m/z
502.32944
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Oleanane triterpenoids [PR010615]

String Representations

InChiKey (Click to copy)
IDGXIXSKISLYAC-WNTKNEGGSA-N
InChi (Click to copy)
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 (Click to copy)
[C@]12([H])CC=C3[C@]4([H])CC(CC[C@@]4(CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])[C@](C)(C(=O)O)[C@H]([C@@H](O)C[C@]21C)O)C(=O)O)(C)C

Other Databases

HMDB ID
HMDB34551
CHEBI ID
167977
PubChem CID
65048

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 510.58
Topological Polar Surface Area 115.06
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 5.84
Molar Refractivity 137.06

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Updated at
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