Structure Database (LMSD)

Systematic Name
3β-methoxycholest-5-ene
Synonyms
LM ID
LMST01010281
Formula
C28H48O
Exact Mass
Calculate m/z
400.370515
Sum Composition
ST 28:1;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Scytonema sp. (#1204)
Cyanophyceae (#3028117)
Sterol compositions of the filamentous nitrogen-fixing terrestrial cyanobacterium Scytonema sp.,
Folia Microbiol (Praha), 2003
Pubmed ID: 12879746

String Representations

InChiKey (Click to copy)
RCXPTZJNVLDKKV-PXBBAZSNSA-N
InChi (Click to copy)
InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29-6)14-16-27(21,4)26(23)15-17-28(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](OC)C1

Other Databases

PubChem CID
262105

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 449.67
Topological Polar Surface Area 9.23
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 8.33
Molar Refractivity 124.36

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Created at
-
Updated at
11th May 2021