Structure Database (LMSD)

O H H H H H
Common Name
(5alpha,24(28)Z)-Stigmast-24(28)-en-3-one
Systematic Name
5α-stigmast-24(28)-en-3-one
Synonyms
LM ID
LMST01040241
Formula
C29H48O
Exact Mass
Calculate m/z
412.370515
Sum Composition
ST 29:2;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)
ARTLJRSXUMKHFS-JKMGWAAHSA-N
InChi (Click to copy)
InChI=1S/C29H48O/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/h7,19-20,22,24-27H,8-18H2,1-6H3/b21-7-/t20-,22+,24+,25-,26+,27+,28+,29-/m1/s1
SMILES (Click to copy)
C1C[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])CC1=O

References

Other Databases

HMDB ID
HMDB0035505
PubChem CID
14583348

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 464.33
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 8.23
Molar Refractivity 127.22

Admin

Created at
-
Updated at
2nd Mar 2021