Structure database (LMSD)

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LM IDLMST04030028
Common Name-
Systematic Name5β-Cholestane-3α,6β,7α,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 IDBBA0336
PubChem CID5284203
InChIKeyGTTMGQQNXYTAKB-ARZRLSSQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)19-8-9-20-23-21(11-13-26(19,20)3)27(4)1
2-10-18(29)14-22(27)24(30)25(23)31/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)CC[C@@]4([H])[C@
]3([H])[C@H](O)[C@@H](O)[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