Structure Database (LMSD)

Systematic Name
23-Methylcholesta-5,22E-dien-3β-ol
Synonyms
LM ID
LMST01060005
Formula
C28H46O
Exact Mass
Calculate m/z
398.354865
Sum Composition
ST 28:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Gorgosterols and derivatives [ST0106]

References

Reference
Netherlands Institute for Sea Research (NIOZ) MBT database
Comments
Submitted by Henry Boumann, Netherlands

String Representations

InChiKey (Click to copy)
VWOZANDHAVNMEW-RBBBQODXSA-N
InChi (Click to copy)
InChI=1S/C28H46O/c1-18(2)15-19(3)16-20(4)24-9-10-25-23-8-7-21-17-22(29)11-13-27(21,5)26(23)12-14-28(24,25)6/h7,16,18,20,22-26,29H,8-15,17H2,1-6H3/b19-16+/t20?,22-,23?,24+,25?,26?,27-,28+/m0/s1
SMILES (Click to copy)
C1C[C@@]2(C3CC[C@@]4([C@@H](C(C)/C=C(\C)/CC(C)C)CCC4C3CC=C2C[C@H]1O)C)C

Other Databases

CHEBI ID
173041
PubChem CID
42608420

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 447.03
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.84
Molar Refractivity 124.09

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Created at
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Updated at
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