Structure Database (LMSD)

Common Name
Brahucin A
Systematic Name
1β,3β,24-trihydroxyolean-28,13β-olide
Synonyms
LM ID
LMPR0106150048
Formula
C30H48O5
Exact Mass
Calculate m/z
488.350175
Status
Curated
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
Spiraea (#23224)
Magnoliopsida (#3398)
Brahucins A and B, new triterpene lactones from Spiraea brahuica,
Asian Nat Prod Res, 2020
Pubmed ID: 33307789

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

Other Databases

PubChem CID
171119394

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