Structure Database (LMSD)

Common Name
Brahucin A
Systematic Name
1β,3β,24-trihydroxyolean-28,13β-olide
Synonyms
LM ID
LMPR0106150048
Status
Active
Exact Mass
Calculate m/z
488.350175
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
GMPBUYZATSDFNB-OLGXOQSLSA-N
InChi (Click to copy)
InChI=1S/C30H48O5/c1-24(2)11-13-29-14-12-27(5)26(4)9-7-18-25(3,17-31)21(32)15-22(33)28(18,6)19(26)8-10-30(27,20(29)16-24)35-23(29)34/h18-22,31-33H,7-17H2,1-6H3/t18-,19-,20+,21-,22+,25-,26+,27-,28-,29-,30-/m0/s1
SMILES (Click to copy)
[C@@]12([C@]3(C)CC[C@]45C(=O)O[C@]3([C@]4([H])CC(C)(C)CC5)CC[C@]1([H])[C@]1(C)[C@]([H])([C@@](CO)(C)[C@@H](O)C[C@H]1O)CC2)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Spiraea (#23224)
Magnoliopsida (#3398)
Brahucins A and B, new triterpene lactones from Spiraea brahuica,
Asian Nat Prod Res, 2020
Pubmed ID: 33307789

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 6
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 494.71
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 6.00
Molar Refractivity 135.23

Admin

Created at
15th Dec 2020
Updated at
15th Dec 2020