Structure database (LMSD)

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LM IDLMST01060009
Common Name22S,23S-methylenecholesterol
Systematic Name22S,23S-methylenecholest-5-en-3β-ol
Synonyms-
Exact Mass
398.3549 (neutral)    Calculate m/z:
FormulaC28H46O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassGorgosterols and derivatives [ST0106]
AbbrevST 28:2;O
PubChem CID52931416
InChIKeyMEMPEKZNYBWOLL-PGGYDQFISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H46O/c1-17(2)14-19-15-23(19)18(3)24-8-9-25-22-7-6-20-16-21(29)10-12-27(20,4)26(22)11-13-28(24,25)5/h6,17-19,21-26,29H,7-16H2,1-5H3/t18-,19+,21+,22+,23-,24-,25+,26+,27+,28-/m1/s1
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SMILES
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])[C@@]3([H])C[C@]3([H])CC(C)C)CC[C@@]21[H])[H]
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StatusActive
ReferencesMarine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497
Calculated physicochemical properties (?):
 Heavy Atoms29Rings5Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
437.31Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP7.53Molar
Refractivity
121.93