Structure Database (LMSD)

Common Name
halosterol B
Systematic Name
(3β,22R)-stigmasta-4,6-diene-3,22-diol
Synonyms
  • (22R,24R)-24-ethyl-cholest-4,6-diene-3beta,22-diol
LM ID
LMST01040257
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

Classification

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

String Representations

InChiKey (Click to copy)
CEUDUKDULPDRSW-JDVKSECFSA-N
InChi (Click to copy)
InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27+,28-,29+/m0/s1
SMILES (Click to copy)
C(C)(C)[C@H](CC)C[C@@H](O)[C@@H](C)[C@]1([H])[C@@]2([C@]([H])([C@@]3([H])[C@]([C@@]4(C(C=C3)=C[C@H](CC4)O)C)([H])CC2)CC1)C

Other Databases

CHEBI ID
65999
PubChem CID
11633321

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 473.12
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.34
Molar Refractivity 130.54

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Updated at
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