Structure Database (LMSD)
Systematic Name
24-vinyloxy-cholest-5,23Z-dien-3β-ol
Synonyms
LM ID
LMST01010285
Formula
Exact Mass
Calculate m/z
426.34978
Sum Composition
Status
Curated
3D model of
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
Sargassum thunbergii
(#127542)
Phaeophyceae
(#2870)
Marine Sterols,
Nat Prod Rep, 1991
Nat Prod Rep, 1991
DOI:
10.1039/NP9910800465
String Representations
InChiKey (Click to copy)
PNAJLVVZORLZKN-JDOUOGMTSA-N
InChi (Click to copy)
InChI=1S/C29H46O2/c1-7-31-27(19(2)3)13-8-20(4)24-11-12-25-23-10-9-21-18-22(30)14-16-28(21,5)26(23)15-17-29(24,25)6/h7,9,13,19-20,22-26,30H,1,8,10-12,14-18H2,2-6H3/b27-13-/t20-,22+,23+,24-,25+,26+,28+,29-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)C/C=C(\OC=C)/C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
470.48
Topological Polar Surface Area
29.46
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
7.94
Molar Refractivity
129.70
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Updated at
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