Structure Database (LMSD)
Common Name
2-oxo-ajugasterone C
Systematic Name
22-oxo-2β,3β,11α,14α,20-pentahydroxy-5β-cholest-7-en-6-one
Synonyms
- 2beta,3beta,11alpha,14alpha,20-pentahydroxy-5beta-cholest-7-en-6,22-dione
LM ID
LMST01010564
Formula
Exact Mass
Calculate m/z
478.293055
Sum Composition
Status
Active
3D model of 2-oxo-ajugasterone C
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Cyanotis arachnoidea
(#1503182)
Magnoliopsida
(#3398)
[Chemical constituents of Cyanotis arachnoidea].,
Yao Xue Xue Bao, 2003
Yao Xue Xue Bao, 2003
Pubmed ID:
14730899
String Representations
InChiKey (Click to copy)
RWBQKECPTANRKY-ZGJWNPGXSA-N
InChi (Click to copy)
InChI=1S/C27H42O7/c1-14(2)6-7-22(32)26(5,33)21-8-9-27(34)16-11-17(28)15-10-18(29)19(30)12-24(15,3)23(16)20(31)13-25(21,27)4/h11,14-15,18-21,23,29-31,33-34H,6-10,12-13H2,1-5H3/t15-,18+,19-,20+,21-,23+,24-,25+,26+,27+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@@]([C@H](O)C[C@]4([C@@]3(O)CC[C@]4([H])[C@](O)(C)C(=O)CCC(C)C)C)([H])[C@]21C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
4
Aromatic Rings
Rotatable Bonds
5
Van der Waals Molecular Volume
479.83
Topological Polar Surface Area
135.29
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
7
logP
3.35
Molar Refractivity
128.09
Admin
Created at
16th May 2023
Updated at
16th May 2023