LIPID MAPS

Structure Database (LMSD)

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Systematic Name

12-Oxo-5β-cholan-24-oic Acid

Synonyms

LM ID

LMST04010132

Formula

C₂₄H₃₈O₃

Exact Mass

Calculate m/z

374.282095

Sum Composition

ST 24:2;O3

Status

Active

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Classification

String Representations

InChiKey (Click to copy)

RVGVSOKFBAOUCH-LDTZHDHYSA-N

InChi (Click to copy)

InChI=1S/C24H38O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-20H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18-,19+,20+,23+,24-/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])CC(=O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])CCC1

Other Databases

LIPIDBANK ID

BBA0132

PubChem CID

5283911

Calculated Physicochemical Properties

Heavy Atoms 27

Rings 4

Aromatic Rings 0

Rotatable Bonds 4

Van der Waals Molecular Volume 395.41

Topological Polar Surface Area 54.37

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 5.72

Molar Refractivity 106.26

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