Structure Database (LMSD)

Common Name
24-Ethyl-24-methyl-22E-dehydrocholesterol
Systematic Name
24-Ethyl-24-methyl-cholesta-5,22E-dien-3β-ol
Synonyms
LM ID
LMST01050012
Formula
C31H52O
Exact Mass
Calculate m/z
440.401815
Sum Composition
ST 31:2;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)
VZAJOAYUEZNJRD-VFROHJSRSA-N
InChi (Click to copy)
InChI=1S/C31H52O/c1-8-16-29(5,21(2)3)17-13-22(4)26-11-12-27-25-10-9-23-20-24(32)14-18-30(23,6)28(25)15-19-31(26,27)7/h9,13,17,21-22,24-28,32H,8,10-12,14-16,18-20H2,1-7H3/b17-13+/t22-,24+,25+,26-,27+,28+,29?,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)(CCC)C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

PubChem CID
52931410

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 498.93
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.87
Molar Refractivity 137.87

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Updated at
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