Structure Database (LMSD)

Common Name
Durissimasterol
Systematic Name
24,24,26-trimethylcholest-5,25(27)-dien-3β-ol
Synonyms
LM ID
LMST01031043
Formula
C30H50O
Exact Mass
Calculate m/z
426.386165
Sum Composition
ST 30:2;O
Status
Curated
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
Petrosia durissima (#2737399)
Demospongiae (#6042)
Minor and trace sterols in marine invertebrates 30. Isolation, structure elucidation and partial synthesis of 26-methylstrongylosterol and 28-methylxestosterol - two marine sterols arising by a novel quadruple biomethylation sequence,
Tetrahedron Letts, 1981

String Representations

InChiKey (Click to copy)
XTQQODGMWJGROK-CMZGQUJUSA-N
InChi (Click to copy)
InChI=1S/C30H50O/c1-8-21(3)28(4,5)16-13-20(2)25-11-12-26-24-10-9-22-19-23(31)14-17-29(22,6)27(24)15-18-30(25,26)7/h9,20,23-27,31H,3,8,10-19H2,1-2,4-7H3/t20-,23+,24+,25-,26+,27+,29+,30-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(C)(C)C(=C)CC)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

CHEBI ID
173005
PubChem CID
52931357

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 481.63
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.62
Molar Refractivity 133.32

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Created at
-
Updated at
14th Jun 2021