Structure Database (LMSD)

H H H H H
Common Name
5beta-stigmastane
Systematic Name
5β-stigmastane
Synonyms
LM ID
LMST01040247
Formula
C29H52
Exact Mass
Calculate m/z
400.4069
Sum Composition
ST 29:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

String Representations

InChiKey (Click to copy)
GKBHKNPLNHLYHT-LKHYOGBDSA-N
InChi (Click to copy)
InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILES (Click to copy)
C1CCC[C@@]2([H])CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CC[C@@H](CC)C(C)C)CC[C@]13[H]

References

Other Databases

CHEBI ID
20676
PubChem CID
6857529

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 460.82
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 9.13
Molar Refractivity 126.85

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Created at
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Updated at
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