Structure database (LMSD)

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LM IDLMST04030091
Common Name-
Systematic Name5β-Cholestane-3α,7α,12α,22,26-pentol
Synonyms-
Exact Mass
452.3502 (neutral)    Calculate m/z:
FormulaC27H48O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
AbbrevST 27:0;O5
LIPIDBANK IDBBA0417
PubChem CID5284254
InChIKeyDNMOMLRFWQIHJP-ANCCEJGHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H48O5/c1-15(14-28)5-8-22(30)16(2)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h15-25,28-32H,5-14H2,1-4H3/t15?,16-,17-,18+,19+,20-,21-,22?,23+,24-,25-,26-,27+/m0/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)C(O)CCC(C)CO)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 Atoms32Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
470.17Topological Polar
Surface Area
101.15Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
5
 logP4.78Molar
Refractivity
127.20