Structure database (LMSD)

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LM IDLMST04030042
Common Name-
Systematic Name2β,3α,7α,12α-Tetrahydroxy-5β-cholestan-26-oic acid
Synonyms-
Exact Mass
466.3294 (neutral)    Calculate m/z:
FormulaC27H46O6
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
LIPIDBANK IDBBA0362
PubChem CID5284216
InChIKeyCGPYXOCZBMZIIR-GSDIULEPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H46O6/c1-14(6-5-7-15(2)25(32)33)17-8-9-18-24-19(12-23(31)27(17,18)4)
26(3)13-22(30)20(28)10-16(26)11-21(24)29/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t1
4-,15?,16+,17-,18+,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])C[C@H](O)[C@H]1O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
476.32Topological Polar
Surface Area
118.22Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
6
 logP4.59Molar
Refractivity
127.26