Structure Database (LMSD)

HO H O H O O O OH OH O O OH OH HO OH O H
Common Name
gypsogenin 3-O-rhamnosylglucosiduronic acid
Systematic Name
28-hydroxy-23,28-dioxoolean-12-en-3β-yl 3-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosiduronic acid
Synonyms
  • Gypsogenin 3-O-rhamnosylglucuronide
  • gypsogenin 3-O-rhamnosylglucuronoside
LM ID
LMPR0106150006
Formula
C42H64O14
Exact Mass
Calculate m/z
792.42961
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

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)
OLFGQBKWRYLUAQ-KHXUXTKLSA-N
InChi (Click to copy)
InChI=1S/C42H64O14/c1-20-26(44)27(45)28(46)34(53-20)55-31-29(47)32(33(49)50)56-35(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
SMILES (Click to copy)
C1[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

References

Other Databases

KEGG ID
C08952
CHEBI ID
46707
PubChem CID
441927

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 7
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 761.14
Topological Polar Surface Area 233.88
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 6.33
Molar Refractivity 203.11

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Created at
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Updated at
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