Structure Database (LMSD)

Common Name
24-Isopropyl-22E-dehydrocholesterol
Systematic Name
24-isopropyl-cholesta-5,22E-dien-3β-ol
Synonyms
LM ID
LMST01050013
Formula
C30H50O
Exact Mass
Calculate m/z
426.386165
Sum Composition
ST 30:2;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)
CTYONHPQOUXTOS-OSXDSGIUSA-N
InChi (Click to copy)
InChI=1S/C30H50O/c1-19(2)24(20(3)4)10-8-21(5)26-12-13-27-25-11-9-22-18-23(31)14-16-29(22,6)28(25)15-17-30(26,27)7/h8-10,19-21,23-28,31H,11-18H2,1-7H3/b10-8+/t21-,23+,25+,26-,27+,28+,29+,30-/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)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

PubChem CID
14079076

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 481.63
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.33
Molar Refractivity 133.18

Admin

Created at
-
Updated at
-