Structure database (LMSD)

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LM IDLMST04020029
Common Name27-Norcholestanehexol
Systematic Name5β-27-norcholestane-3α,7α,12α,24,25,26-hexol
Synonyms-
Exact Mass
454.3294 (neutral)    Calculate m/z:
FormulaC26H46O6
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC26 bile acids, alcohols, and derivatives [ST0402]
AbbrevST 26:0;O6
PubChem CID196302
HMDB IDHMDB0002157
InChIKeyPYLPANOYZCSFOX-UCIVWCSPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H46O6/c1-14(4-7-20(29)22(31)13-27)17-5-6-18-24-19(12-23(32)26(17,18)3)25(2)9-8-16(28)10-15(25)11-21(24)30/h14-24,27-32H,4-13H2,1-3H3/t14-,15+,16-,17-,18+,19+,20?,21-,22?,23+,24+,25+,26-/m1/s1
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SMILES
[C@]12([C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(O)C(O)CO)CC[C@@]21[H])[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
461.66Topological Polar
Surface Area
121.38Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
6
 logP3.79Molar
Refractivity
124.55