Structure database (LMSD)

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LM IDLMST04030002
Common Name-
Systematic Name5α-Cholestane-3α,7α,16α,26-tetrol
Synonyms-
Exact Mass
436.3553 (neutral)    Calculate m/z:
FormulaC27H48O4
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
LIPIDBANK IDBBA0304
PubChem CID5284182
InChIKeyNHNHDZACHWAKJW-PMBIVPNISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)25-23(31)14-21-24-20(9-11-27(21,25)4)26
(3)10-8-19(29)12-18(26)13-22(24)30/h16-25,28-31H,5-15H2,1-4H3/t16?,17-,18-,19-,2
0+,21+,22-,23-,24-,25+,26+,27+/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)CO)[C@H](O)C[C@@]4(
[H])[C@]3([H])[C@H](O)C[C@@]2([H])C[C@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
461.38Topological Polar
Surface Area
80.92Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
4
 logP5.53Molar
Refractivity
125.29