LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

3,12-Dioxo-5α-cholan-24-oic Acid

Synonyms

LM ID

LMST04010139

Formula

C₂₄H₃₆O₄

Exact Mass

Calculate m/z

388.26136

Sum Composition

ST 24:3;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

View MassBank spectra

Classification

String Representations

InChiKey (Click to copy)

XNTYYYINMGRBQW-ZSZPYHQRSA-N

InChi (Click to copy)

InChI=1S/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-20H,4-13H2,1-3H3,(H,27,28)/t14-,15+,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])CC(=O)C1

Other Databases

CHEBI ID

178724

LIPIDBANK ID

BBA0139

PubChem CID

5283915

Calculated Physicochemical Properties

Heavy Atoms 28

Rings 4

Aromatic Rings 0

Rotatable Bonds 4

Van der Waals Molecular Volume 401.56

Topological Polar Surface Area 71.44

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 4

logP 4.89

Molar Refractivity 106.65

Admin

Created at

Updated at