Structure Database (LMSD)

H H HO OH H H
Common Name
4beta-(hydroxymethyl)-4alpha-methyl-5alpha-cholest-7-en-3beta-ol
Systematic Name
4β-(hydroxymethyl)-4-methyl-5α-cholest-7-en-3β-ol 4β-(hydroxymethyl)-4α-methyl-5α-cholest-7-en-3β-ol
Synonyms
  • 4alpha-methyl-4beta-hydroxymethyl-5alpha-cholest-7-en-3beta-ol
  • 4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol
  • 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol
LM ID
LMST01010203
Formula
C29H50O2
Exact Mass
Calculate m/z
430.38108
Sum Composition
ST 29:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
DWEXIFLNCXYYAA-QQHSWTODSA-N
InChi (Click to copy)
InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29-/m1/s1
SMILES (Click to copy)
C1C[C@H](O)[C@@](CO)(C)[C@]2([H])CC=C3[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CCCC(C)C)CC[C@]13[H]

References

Other Databases

KEGG ID
C04814
CHEBI ID
15717
PubChem CID
5459806

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 475.76
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.57
Molar Refractivity 130.63

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Created at
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Updated at
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