Structure Database (LMSD)

Common Name
delta-5,24-Stigmastadienol
Systematic Name
24-ethylcholesta-5,24-dien-3β-ol
Synonyms
  • Delta24-25-sitosterol
LM ID
LMST01040131
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

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
Hordeum vulgare (#4513)
Magnoliopsida (#3398)
Sitosterol biosynthesis in Hordeum vulgare,
Phytochemistry, 1975

String Representations

InChiKey (Click to copy)
YYLFLRIUDMIWTD-VEVYEIKRSA-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/h10,20,23-27,30H,7-9,11-18H2,1-6H3/t20-,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)CC/C(/CC)=C(\C)/C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

LIPIDBANK ID
SST9093
PubChem CID
5283643

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

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Created at
-
Updated at
9th Oct 2024