Structure Database (LMSD)

Systematic Name
4,4,14α-trimethyl-5α-cholest-9(11),24-dien-3β-ol
Synonyms
LM ID
LMST01010332
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]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Psolus fabricii (#36324)
Holothuroidea (#7705)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
MLVSYGCURCOSKP-ZVXDAELJSA-N
InChi (Click to copy)
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24?,25+,26+,28-,29-,30+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3=CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC/C=C(/C)\C)CC[C@@]4(C)C3CC[C@@]2([H])C(C)(C)[C@@H](O)C1

Other Databases

CHEBI ID
192966
PubChem CID
4369352

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 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.62
Molar Refractivity 133.32

Admin

Created at
-
Updated at
-