Structure Database (LMSD)

Common Name
Peposterol
Systematic Name
24-ethyl-cholesta-7,24-dien-3β-ol
Synonyms
LM ID
LMST01040136
Formula
C29H48O
Exact Mass
Calculate m/z
412.370516
Sum Composition
ST 29:2;O
Status
Curated
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
Helianthus annuus (#4232)
Magnoliopsida (#3398)
Neue sterine in Helianthus annuus,
Phytochemistry, 1973
Cucurbita pepo (#3663)
Magnoliopsida (#3398)
The phylogenetic distribution of sterols in tracheophytes,
Lipids, 1977

String Representations

InChiKey (Click to copy)
STLJXSQSUAPXFX-SGUBZQMTSA-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/h11,20,22-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,22+,23+,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)CC/C(/CC)=C(\C)/C)CC[C@@]4([H])C3=CC[C@@]2([H])C[C@@H](O)C1

Other Databases

LIPIDBANK ID
SST9129
PubChem CID
5283654

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 8.38
Molar Refractivity 128.77

Admin

Created at
-
Updated at
27th Nov 2020