Structure Database (LMSD)
Systematic Name
(25S)-5α-cholestan-3β,4β,6α,8β,15α,16β,26-heptol
Synonyms
LM ID
LMST01010328
Formula
Exact Mass
Calculate m/z
484.340006
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
Protoreaster nodosus
(#572528)
Asteroidea
(#7588)
Marine Sterols,
Nat Prod Rep, 1991
Nat Prod Rep, 1991
DOI:
10.1039/NP9910800465
String Representations
InChiKey (Click to copy)
WXGHOWLKEUMJEN-XAUKOXLQSA-N
InChi (Click to copy)
InChI=1S/C27H48O7/c1-14(13-28)6-5-7-15(2)19-22(32)23(33)24-26(19,4)11-9-18-25(3)10-8-16(29)21(31)20(25)17(30)12-27(18,24)34/h14-24,28-34H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19-,20-,21-,22+,23-,24+,25+,26+,27-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC[C@@H](CO)C)[C@@H](O)[C@H](O)[C@@]4([H])[C@]3(O)C[C@H](O)[C@@]2([H])[C@@H](O)[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
487.75
Topological Polar Surface Area
141.61
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
7
logP
3.44
Molar Refractivity
131.07
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Created at
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Updated at
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