Structure Database (LMSD)
Common Name
Nebrosteroid J
Systematic Name
Methyl 3β-hydroxy-cholest-5,22E-dien-19-oate
Synonyms
LM ID
LMST01010337
Formula
Exact Mass
Calculate m/z
428.329045
Sum Composition
Status
Curated
3D model of Nebrosteroid J
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
unclassified Litophyton
(#2641924)
Anthozoa
(#6101)
Marine natural products.,
Nat Prod Rep, 2011
Nat Prod Rep, 2011
Pubmed ID:
21152619
String Representations
InChiKey (Click to copy)
IIRALSJEOPXXRV-KRWXFDRWSA-N
InChi (Click to copy)
InChI=1S/C28H44O3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(29)13-16-28(20,26(30)31-5)25(22)14-15-27(23,24)4/h6,8-9,18-19,21-25,29H,7,10-17H2,1-5H3/b8-6+/t19-,21+,22+,23-,24+,25+,27-,28-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C(=O)OC)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])/C=C/CC(C)C)CC[C@@]21[H])[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
461.97
Topological Polar Surface Area
46.53
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
6.60
Molar Refractivity
125.81
Admin
Created at
-
Updated at
1st May 2021