Structure database (LMSD)

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LM IDLMST04030051
Common Name-
Systematic Name7α,12α-Dihydroxy-3-oxo-5α-cholestan-26-oic acid
Synonyms-
Exact Mass
448.3189 (neutral)    Calculate m/z:
FormulaC27H44O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
LIPIDBANK IDBBA0371
PubChem CID5284224
InChIKeyIPDDUDDXZPWYCG-YJHHRXQTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H44O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)
26(3)11-10-18(28)12-17(26)13-22(24)29/h15-17,19-24,29-30H,5-14H2,1-4H3,(H,31,32)
/t15-,16?,17-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C(O)=O)CC[C@
@]4([H])[C@]3([H])[C@H](O)C[C@@]2([H])CC(=O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
464.89Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP5.26Molar
Refractivity
123.84