Structure database (LMSD)

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LM IDLMST04060008
Common Name-
Systematic Name24-Nor-5β-cholane-3α,7α,12α-triol
Synonyms-
Exact Mass
364.2977 (neutral)    Calculate m/z:
FormulaC23H40O3
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC23 bile acids, alcohols, and derivatives [ST0406]
AbbrevST 23:0;O3
LIPIDBANK IDBBA0499
PubChem CID445514
InChIKeyHOGZQSSVBGJUMW-ZTSBSJDLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H40O3/c1-5-13(2)16-6-7-17-21-18(12-20(26)23(16,17)4)22(3)9-8-15(24)10-14(22)11-19(21)25/h13-21,24-26H,5-12H2,1-4H3/t13-,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CC)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
383.39Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP4.85Molar
Refractivity
104.99