Structure database (LMSD)

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LM IDLMPR0106150006
Common Namegypsogenin 3-O-rhamnosylglucosiduronic acid
Systematic Name28-hydroxy-23,28-dioxoolean-12-en-3β-yl 3-O-(6-deoxy-α-L-mannopyranosyl)-β-D-
glucopyranosiduronic acid
SynonymsGypsogenin 3-O-rhamnosylglucuronide; gypsogenin 3-O-rhamnosylglucuronoside
Exact Mass
792.4296 (neutral)    Calculate m/z:
FormulaC42H64O14
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Oleanane triterpenoids [PR010615]
PubChem CID441927
KEGG IDC08952
CHEBI ID46707
InChIKeyOLFGQBKWRYLUAQ-KHXUXTKLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C42H64O14/c1-20-26(44)27(45)28(46)34(53-20)55-31-29(47)32(33(49)50)56-3
5(30(31)48)54-25-11-12-38(4)23(39(25,5)19-43)10-13-41(7)24(38)9-8-21-22-18-37(2,
3)14-16-42(22,36(51)52)17-15-40(21,41)6/h8,19-20,22-32,34-35,44-48H,9-18H2,1-7H3
,(H,49,50)(H,51,52)/t20-,22-,23+,24+,25-,26-,27+,28+,29-,30+,31-,32-,34-,35+,38-
,39-,40+,41+,42-/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[C@@H]2O[C@H](C(O)=O)[C@@H](O)[C@H](O[C@@H]3O
[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)C1
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms56Rings7Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
761.14Topological Polar
Surface Area
233.88Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
14
 logP6.33Molar
Refractivity
203.11