Structure Database (LMSD)
Common Name
Armatinol A
Systematic Name
19-acetoxy-5β,6β-epoxy-24-methylenecholestan-3β-ol
Synonyms
LM ID
LMST01031163
Formula
Exact Mass
Calculate m/z
472.355261
Sum Composition
Status
Curated
3D model of Armatinol A
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
Litophyton
(#360998)
Anthozoa
(#6101)
New nardosinanes and 19-oxygenated ergosterols from the soft coral Nephthea armata collected in Taiwan.,
J Nat Prod, 2004
J Nat Prod, 2004
Pubmed ID:
15387641
DOI:
10.1021/np0400858
String Representations
InChiKey (Click to copy)
GRJLJZNDSQXXQB-BVNPTOFLSA-N
InChi (Click to copy)
InChI=1S/C30H48O4/c1-18(2)19(3)7-8-20(4)24-9-10-25-23-15-27-30(34-27)16-22(32)11-14-29(30,17-33-21(5)31)26(23)12-13-28(24,25)6/h18,20,22-27,32H,3,7-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-/m1/s1
SMILES (Click to copy)
[C@]12(C[C@H]3O[C@@]43C[C@@H](O)CC[C@]4(COC(C)=O)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=C)C(C)C)CC[C@@]21[H])[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
5
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
495.64
Topological Polar Surface Area
59.06
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
7.45
Molar Refractivity
136.08
Admin
Created at
3rd Feb 2021
Updated at
3rd Feb 2021