Structure Database (LMSD)

H O H O HO H OH
Common Name
gypsogenin
Systematic Name
3β-hydroxy-23-oxoolean-12-en-28-oic acid
Synonyms
  • Albsapogenin
  • Astrantiagenin D
  • Githagenin
  • Gypsogenin
  • Gypsophilasapogenin
  • Gypsophilasaponin
  • Saponin-gypsophila
LM ID
LMPR0106150010
Formula
C30H46O4
Exact Mass
Calculate m/z
470.33961
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)
QMHCWDVPABYZMC-MYPRUECHSA-N
InChi (Click to copy)
InChI=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,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/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)C1

References

Other Databases

KEGG ID
C08950
CHEBI ID
5580
PubChem CID
92825

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 493.00
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.70
Molar Refractivity 133.58

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Created at
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Updated at
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