Structure database (LMSD)

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LM IDLMST01030099
Common NameChalinasterol
Systematic Name24-methylene-cholest-5-en-3β-ol
SynonymsOstreasterol
Exact Mass
398.3549 (neutral)    Calculate m/z:
FormulaC28H46O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
LIPIDBANK IDSST9066
PubChem CID92113
KEGG IDC15781
HMDB IDHMDB06849
CHEBI ID19812
InChIKeyINDVLXYUCBVVKW-PXBBAZSNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(
21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,
23+,24-,25+,26+,27+,28-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(=C)C(C)C)CC[C@@]4([H])
[C@]3([H])CC=C2C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
447.03Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP7.84Molar
Refractivity
124.09