Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0106150010
Common Namegypsogenin
Systematic Name3β-hydroxy-23-oxoolean-12-en-28-oic acid
SynonymsAlbsapogenin; Astrantiagenin D; Githagenin; Gypsogenin; Gypsophilasapogenin;
Gypsophilasaponin; Saponin-gypsophila
Exact Mass
470.3396 (neutral)    Calculate m/z:
FormulaC30H46O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Oleanane triterpenoids [PR010615]
PubChem CID92825
KEGG IDC08950
CHEBI ID5580
InChIKeyQMHCWDVPABYZMC-MYPRUECHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(
3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,3
3,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
SMILESC1[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@@]3(C)CC[C@]3(C(=O)O)[C@@]2([H
])CC(C)(C)CC3)[C@@](C=O)(C)[C@@H](O)C1
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
493.00Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP6.70Molar
Refractivity
133.58