Structure database (LMSD)

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LM IDLMST01060005
Common Name-
Systematic Name23-Methylcholesta-5,22E-dien-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 CID42608420
InChIKeyVWOZANDHAVNMEW-RBBBQODXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H46O/c1-18(2)15-19(3)16-20(4)24-9-10-25-23-8-7-21-17-22(29)11-13-27(21,5)26(23)12-14-28(24,25)6/h7,16,18,20,22-26,29H,8-15,17H2,1-6H3/b19-16+/t20?,22-,23?,24+,25?,26?,27-,28+/m0/s1
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SMILES
C1C[C@@]2(C3CC[C@@]4([C@@H](C(C)/C=C(\C)/CC(C)C)CCC4C3CC=C2C[C@H]1O)C)C
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StatusActive
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesNetherlands Institute for Sea Research (NIOZ) MBT database
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
447.03Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP7.84Molar
Refractivity
124.09