Structure Database (LMSD)

Common Name
23-methylene-24-methylcholestanol
Systematic Name
23-methylene-24-methyl-5α-cholestan-3β-ol
Synonyms
LM ID
LMST01031047
Formula
C29H50O
Exact Mass
Calculate m/z
414.386165
Sum Composition
ST 29:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Gonyaulax (#2912)
Dinophyceae (#2864)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
MWHOVZWWDCJZFC-OCTCCMJISA-N
InChi (Click to copy)
InChI=1S/C29H50O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h18,20-27,30H,3,8-17H2,1-2,4-7H3/t20-,21?,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC(=C)C(C)C(C)C)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O)C1

Other Databases

PubChem CID
52931361

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 466.97
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.17
Molar Refractivity 128.66

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Updated at
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