Structure Database (LMSD)

Common Name
8(14)-Stigmastenol
Systematic Name
(3β,5α,24R)-Stigmast-8(14)-en-3-ol
Synonyms
LM ID
LMST01040238
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

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dioscorea polystachya (#55575)
Magnoliopsida (#3398)
5α-cholest-8(14)-en-3β-ol and three 24-alkyl-Δ8(14) -sterols from the bulbils of Dioscorea batatas,
Phytochemistry, 1991

String Representations

InChiKey (Click to copy)
YQQOGXLLGWWKQH-PTPNSLSXSA-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/h19-23,25,27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,25-,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)CC[C@@H](CC)C(C)C)CCC4=C3CC[C@@]2([H])C[C@@H](O)C1

Other Databases

HMDB ID
HMDB0037524
PubChem CID
16058080

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 466.97
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.46
Molar Refractivity 128.80

Admin

Created at
-
Updated at
9th Aug 2021