Structure Database (LMSD)
Common Name
3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde
Systematic Name
3β-hydroxy-4β-methyl-5α-cholest-7-ene-4α-carbaldehyde
Synonyms
- 3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde
- 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde
LM ID
LMST01010204
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 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde
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
String Representations
InChiKey (Click to copy)
HCOOTBJPHHNRCV-AQTSNUJDSA-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/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)[C@](C=O)(C)[C@@]2([H])[C@@]1(C)[C@]1([H])C([C@@]3([H])[C@@](C)([C@@]([H])([C@H](C)CCCC(C)C)CC3)CC1)=CC2
Other Databases
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
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
7.49
Molar Refractivity
129.12
Admin
Created at
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Updated at
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