Structure Database (LMSD)

H H H HO H OH
Common Name
leucisterol
Systematic Name
(3β,22E)-stigmasta-5,22-diene-3,20-diol
Synonyms
LM ID
LMST01040260
Formula
C29H48O2
Exact Mass
Calculate m/z
428.36543
Sum Composition
ST 29:2;O2
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)
RFCDBEXZIQZKRG-WSCQTVFPSA-N
InChi (Click to copy)
InChI=1S/C29H48O2/c1-7-20(19(2)3)12-17-29(6,31)26-11-10-24-23-9-8-21-18-22(30)13-15-27(21,4)25(23)14-16-28(24,26)5/h8,12,17,19-20,22-26,30-31H,7,9-11,13-16,18H2,1-6H3/b17-12+/t20-,22+,23+,24+,25+,26+,27+,28+,29+/m1/s1
SMILES (Click to copy)
C1[C@H](O)CC2=CC[C@]3([C@@]4(CC[C@@]([H])([C@]4(CC[C@]3([H])[C@@]2(C)C1)C)[C@](O)(C)/C=C/[C@@H](CC)C(C)C)[H])[H]

References

Other Databases

CHEBI ID
66571
PubChem CID
71296135

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 473.12
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.49
Molar Refractivity 130.61

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Created at
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Updated at
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