Structure database (LMSD)

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LM IDLMST04030128
Common Name-
Systematic Name3α,6α,7α,12α-Tetrahydroxy-5β-cholest-24-en-26-oic acid
Synonyms-
Exact Mass
464.3138 (neutral)    Calculate m/z:
FormulaC27H44O6
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
AbbrevST 27:2;O6
LIPIDBANK IDBBA0454
PubChem CID5284281
InChIKeyIMILIYBIDYZFPA-VJEQXENESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O6/c1-14(6-5-7-15(2)25(32)33)17-8-9-18-22-19(13-21(29)27(17,18)4)26(3)11-10-16(28)12-20(26)23(30)24(22)31/h7,14,16-24,28-31H,5-6,8-13H2,1-4H3,(H,32,33)/b15-7+/t14-,16-,17-,18+,19+,20+,21+,22+,23-,24+,26-,27-/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)CC/C=C(\C)/C(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)[C@H](O)[C@]2([H])C[C@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
473.68Topological Polar
Surface Area
118.22Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
6
 logP4.51Molar
Refractivity
127.23