Structure database (LMSD)

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LM IDLMST04040001
Common Name-
Systematic Name3α,7α,12α,24-tetrahydroxy-24-methyl-5β-cholestan-26-oic acid
Synonyms-
Exact Mass
480.3451 (neutral)    Calculate m/z:
FormulaC28H48O6
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC28 bile acids, alcohols, and derivatives [ST0404]
AbbrevST 28:1;O6
LIPIDBANK IDBBA0358
PubChem CID5284295
InChIKeyPEVHLEZBURCOSE-DGLLXQCUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H48O6/c1-15(8-11-27(4,34)16(2)25(32)33)19-6-7-20-24-21(14-23(31)28(19,20)5)26(3)10-9-18(29)12-17(26)13-22(24)30/h15-24,29-31,34H,6-14H2,1-5H3,(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27?,28-/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)CCC(O)(C)C(C)C(O)=O)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 Atoms34Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
493.62Topological Polar
Surface Area
118.22Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
6
 logP4.98Molar
Refractivity
131.87