Structure Database (LMSD)

Common Name
25-Methyl-24-isopropenyl-22E-dehydrocholesterol
Systematic Name
25-Methyl-24-isopropenyl-cholesta-5,22E-dien-3β-ol
Synonyms
LM ID
LMST01050016
Formula
C31H50O
Exact Mass
Calculate m/z
438.386165
Sum Composition
ST 31:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
C24-propyl sterols and derivatives [ST0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Topsentia ophiraphidites (#281489)
Demospongiae (#6042)
Ophirasterol, a new C31 sterol from the marine sponge Topsentia ophiraphidites.,
Steroids, 2004
Pubmed ID: 15013687

String Representations

InChiKey (Click to copy)
XKEISTFYSMCXHM-OFRXCCBTSA-N
InChi (Click to copy)
InChI=1S/C31H50O/c1-20(2)25(29(4,5)6)12-9-21(3)26-13-14-27-24-11-10-22-19-23(32)15-17-30(22,7)28(24)16-18-31(26,27)8/h9-10,12,21,23-28,32H,1,11,13-19H2,2-8H3/b12-9+/t21-,23+,24+,25?,26-,27+,28+,30+,31-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/C(C(=C)C)C(C)(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

PubChem CID
52931411

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 496.29
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.64
Molar Refractivity 137.77

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Updated at
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