Structure Database (LMSD)

Common Name
Stigmasterol
Systematic Name
stigmasta-5,22E-dien-3β-ol
Synonyms
LM ID
LMST01040123
Formula
Exact Mass
Calculate m/z
412.370516
Sum Composition
Status
Curated



Classification

Biological Context

Stigmasterol is a natural plant sterol that can be isolated from certain seed oils and herbs, including those used for therapeutic purposes.1,2 Dietary consumption of phytosterols, including stigmasterol, may have beneficial health effects in adults, particularly against cancer and ulceration.3,4,5 Alternatively, phytosterols may contribute to inflammation and intestinal failure-associated liver disease in young individuals.6

This information has been provided by Cayman Chemical

References

String Representations

InChiKey (Click to copy)
HCXVJBMSMIARIN-PHZDYDNGSA-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/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/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@@H](CC)C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
SST9068
PubChem CID
Cayman ID

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 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.09
Molar Refractivity 128.63

Admin

Created at
-
Updated at
-