Structure database (LMSD)

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LM IDLMST01010281
Common Name-
Systematic Name3β-methoxycholest-5-ene
Synonyms-
Exact Mass
400.3705 (neutral)    Calculate m/z:
FormulaC28H48O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 28:1;O
PubChem CID262105
InChIKeyRCXPTZJNVLDKKV-PXBBAZSNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
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
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MS SpectraView MoNA MS spectra     
StatusActive
ReferencesSterol Compositions of the Filamentous Nitrogen-Fixing
Terrestrial Cyanobacterium Scytonema sp.
T. Rezanka et al
Folia Microbiol. 48 (3), 357-360 (2003)
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
449.67Topological Polar
Surface Area
9.23Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP8.33Molar
Refractivity
124.36