Structure Database (LMSD)

Systematic Name
3β-hydroxy-24-norchol-5-en-23-al
Synonyms
  • 23-nor-22-oxo-chol-5-en-3beta-ol
LM ID
LMST01010302
Formula
C23H36O2
Exact Mass
Calculate m/z
344.27153
Sum Composition
ST 23:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Hyrtios (#2642121)
Demospongiae (#6042)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
NFNYONNZWUAVLB-YDDBCJSBSA-N
InChi (Click to copy)
InChI=1S/C23H36O2/c1-15(10-13-24)19-6-7-20-18-5-4-16-14-17(25)8-11-22(16,2)21(18)9-12-23(19,20)3/h4,13,15,17-21,25H,5-12,14H2,1-3H3/t15-,17+,18+,19-,20+,21+,22+,23-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC([H])=O)CC[C@@]21[H])[H]

Other Databases

PubChem CID
52931323

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 369.32
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.44
Molar Refractivity 101.56

Admin

Created at
-
Updated at
27th May 2021