LIPID MAPS

Structure Database (LMSD)

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Systematic Name

3α,7α,12β-Trihydroxy-11-oxo-5β-cholan-24-oic Acid

Synonyms

LM ID

LMST04010383

Formula

C₂₄H₃₈O₆

Exact Mass

Calculate m/z

422.26684

Sum Composition

ST 24:2;O6

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

NFUGHCZEBXGBJM-MFPCWVPUSA-N

InChi (Click to copy)

InChI=1S/C24H38O6/c1-12(4-7-18(27)28)15-5-6-16-19-17(26)11-13-10-14(25)8-9-23(13,2)20(19)21(29)22(30)24(15,16)3/h12-17,19-20,22,25-26,30H,4-11H2,1-3H3,(H,27,28)/t12-,13+,14-,15-,16+,17-,19-,20-,22-,23+,24-/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])C(=O)[C@@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

References

Other Databases

CHEBI ID

166713

LIPIDBANK ID

BBA0667

PubChem CID

5284127

Calculated Physicochemical Properties

Heavy Atoms 30

Rings 4

Aromatic Rings 0

Rotatable Bonds 4

Van der Waals Molecular Volume 421.78

Topological Polar Surface Area 115.06

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 6

logP 3.49

Molar Refractivity 111.96

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