Structure Database (LMSD)

Common Name
24-keto-25dehydrocholestanol
Systematic Name
24-oxocholest-25-en-3β-ol
Synonyms
LM ID
LMST01010300
Formula
C27H44O2
Exact Mass
Calculate m/z
400.33413
Sum Composition
ST 27:2;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
Hippospongia (#119430)
Demospongiae (#6042)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
KVBKKQCGSSNDFU-ATCMKXLTSA-N
InChi (Click to copy)
InChI=1S/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h18-24,28H,1,6-16H2,2-5H3/t18-,19+,20+,21+,22-,23+,24+,26+,27-/m1/s1
SMILES (Click to copy)
[C@]12(CC[C@@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=O)C(=C)C)CC[C@@]21[H])[H]

Other Databases

CHEBI ID
172975
PubChem CID
52931321

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 438.52
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.85
Molar Refractivity 119.95

Admin

Created at
-
Updated at
27th May 2021