Structure Database (LMSD)

H H H H H HO OH OH H
Systematic Name
24-methylene-5α-cholestan-3α,12α,16α-triol
Synonyms
LM ID
LMST01031089
Formula
C28H48O3
Exact Mass
Calculate m/z
432.360345
Sum Composition
ST 28:1;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)
TXNNVGFGCZGHTJ-MRJHAOBPSA-N
InChi (Click to copy)
InChI=1S/C28H48O3/c1-16(2)17(3)7-8-18(4)26-24(30)14-23-21-10-9-19-13-20(29)11-12-27(19,5)22(21)15-25(31)28(23,26)6/h16,18-26,29-31H,3,7-15H2,1-2,4-6H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27+,28-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(=C)C(C)C)[C@H](O)C[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Psammoclema (#1346159)
Demospongiae (#6042)
Marine natural products.,
Nat Prod Rep, 2011
Pubmed ID: 21152619

Other Databases

CHEBI ID
183530
PubChem CID
25208282

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 467.25
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.44
Molar Refractivity 127.92

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Created at
-
Updated at
22nd Mar 2022