Structure Database (LMSD)

Common Name
Barringtogenol C
Systematic Name
Olean-12-ene-3β,16α,21β,22α,28-pentol
Synonyms
  • Theasapogenol B
  • Jegosapogenol A
  • Giganteumgenin M
  • Careyagenol A
  • Escinidin
  • Saniculagenin D
LM ID
LMPR0106150070
Formula
C30H50O5
Exact Mass
Calculate m/z
490.365825
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pittosporum tobira (#43073)
Magnoliopsida (#3398)
The Sapogenol Constituents of the Leaves of Pittosporum tobira AIT,
Chem Pharm Bull, 1968

String Representations

InChiKey (Click to copy)
AYDKOFQQBHRXEW-AAUPIIFFSA-N
InChi (Click to copy)
InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1
SMILES (Click to copy)
[C@@]12([C@]3(C)C[C@@H](O)[C@]4(CO)[C@@]([H])(CC(C)(C)[C@@H](O)[C@@H]4O)C3=CC[C@]1([H])[C@]1(C)[C@]([H])([C@](C)(C)[C@@H](O)CC1)CC2)C

Other Databases

KEGG ID
C08931
CHEBI ID
2994
PubChem CID
185465

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 507.07
Topological Polar Surface Area 101.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 5.48
Molar Refractivity 138.84

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Created at
7th Oct 2024
Updated at
7th Oct 2024