Structure Database (LMSD)

H H HO H H H
Systematic Name
24-methylene-25-methyl-cholest-7-en-3β-ol
Synonyms
LM ID
LMST01030112
Formula
C29H48O
Exact Mass
Calculate m/z
412.370515
Sum Composition
ST 29:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
VGQRBDKDCDCWNB-ULBIVEPRSA-N
InChi (Click to copy)
InChI=1S/C29H48O/c1-19(8-9-20(2)27(3,4)5)24-12-13-25-23-11-10-21-18-22(30)14-16-28(21,6)26(23)15-17-29(24,25)7/h11,19,21-22,24-26,30H,2,8-10,12-18H2,1,3-7H3/t19-,21+,22+,24-,25+,26+,28+,29-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(=C)C(C)(C)C)CC[C@@]4([H])C3=CC[C@@]2([H])C[C@@H](O)C1

References

Other Databases

LIPIDBANK ID
SST9133
PubChem CID
5283657

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 464.33
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.23
Molar Refractivity 128.70

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Created at
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Updated at
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