Structure Database (LMSD)

HO H H H H O HO
Systematic Name
9-oxo-24-methylene-9,11-seco-cholest-5-en-3β,11-diol
Synonyms
LM ID
LMST01031070
Formula
C28H46O3
Exact Mass
Calculate m/z
430.344695
Sum Composition
ST 28:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
KYURAZBDCWKPSB-CIPFQRFKSA-N
InChi (Click to copy)
InChI=1S/C28H46O3/c1-18(2)19(3)7-8-20(4)24-11-12-25(28(24,6)15-16-29)23-10-9-21-17-22(30)13-14-27(21,5)26(23)31/h9,18,20,22-25,29-30H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,27+,28-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C(=O)[C@]([H])([C@]3([H])CC[C@@]([H])([C@@]3(C)CCO)[C@]([H])(C)CCC(=C)C(C)C)CC=C2C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Sinularia (#2619369)
Anthozoa (#6101)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

CHEBI ID
186966
PubChem CID
23255012

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 474.33
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.67
Molar Refractivity 128.56

Admin

Created at
-
Updated at
27th May 2021