Structure Database (LMSD)

Common Name
Dinosterone
Systematic Name
4α,23,24R-trimethyl-5α-cholest-22E-en-3-one
Synonyms
  • 4alpha,23-dimethyl-5alpha-ergost-22E-en-3-one
LM ID
LMST01031045
Formula
C30H50O
Exact Mass
Calculate m/z
426.386165
Sum Composition
ST 30:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Crypthecodinium cohnii (#2866)
Dinophyceae (#2864)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
VQFPSNWXBZIBRL-WALVZZJISA-N
InChi (Click to copy)
InChI=1S/C30H50O/c1-18(2)21(5)19(3)17-20(4)24-11-12-26-23-9-10-25-22(6)28(31)14-16-30(25,8)27(23)13-15-29(24,26)7/h17-18,20-27H,9-16H2,1-8H3/b19-17+/t20?,21-,22+,23+,24-,25+,26+,27+,29-,30+/m1/s1
SMILES (Click to copy)
C1C[C@@]2([C@@]3([H])CC[C@@]4([C@H](CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])[C@H](C)C1=O)C(C)/C=C(\C)/[C@H](C)C(C)C)C)C

Other Databases

CHEBI ID
166794
PubChem CID
52931359

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 481.63
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 8.33
Molar Refractivity 131.69

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Updated at
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