Structure Database (LMSD)

HO H H H H H H
Common Name
Fucostanol
Systematic Name
5α-24E-ethylidene-cholestan-3β-ol
Synonyms
  • 7-dehydrostigmasterol
LM ID
LMST01040157
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

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

String Representations

InChiKey (Click to copy)
CQSRUKJFZKVYCY-FOVYKHAASA-N
InChi (Click to copy)
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,19-20,22-27,30H,8-18H2,1-6H3/b21-7+/t20-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC/C(=C\C)/C(C)C)CC[C@@]21[H]

References

Reference
H. Danielsson and J. Sjovall.
Sterols and bile acids.
Elsevier Science Publishers, Amsterdam 1985 pp. 447.

Other Databases

PubChem CID
101607184

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 8.31
Molar Refractivity 128.73

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Created at
-
Updated at
4th Mar 2021