Structure Database (LMSD)
Systematic Name
4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol
Synonyms
LM ID
LMST01010232
Formula
Exact Mass
Calculate m/z
428.36543
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
LEUVIESGHNFBEK-WKYRUEGDSA-N
InChi (Click to copy)
InChI=1S/C29H48O2/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/h8,20,22-23,25-26,30-31H,7,9-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1
SMILES (Click to copy)
C12CC[C@@]3([H])[C@](C)(CO)[C@@H](O)CC[C@]3(C)C=1CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC/C=C(\C)/C)CC[C@@]21[H]
Other Databases
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
7.63
Molar Refractivity
130.68
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Created at
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Updated at
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