Structure Database (LMSD)
Common Name
Nebrosteroid I
Systematic Name
Methyl 3β-hydroxy-24-methylene-cholest-5-en-19-oate
Synonyms
LM ID
LMST01031111
Formula
Exact Mass
Calculate m/z
442.344695
Sum Composition
Status
Active
3D model of Nebrosteroid I
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)
LDDMPHKCQDQGPJ-WPAZHYIDSA-N
InChi (Click to copy)
InChI=1S/C29H46O3/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(30)13-16-29(21,27(31)32-6)26(23)14-15-28(24,25)5/h9,18,20,22-26,30H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,28-,29-/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])CCC(=C)C(C)C)CC[C@@]21[H])[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
479.27
Topological Polar Surface Area
46.53
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
6.99
Molar Refractivity
130.43
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Updated at
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