LIPID MAPS

Structure Database (LMSD)

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Systematic Name

3α,7α,12α,19-Tetrahydroxy-5β-cholan-24-oic Acid

Synonyms

LM ID

LMST04010126

Formula

C₂₄H₄₀O₆

Exact Mass

Calculate m/z

424.28249

Sum Composition

ST 24:1;O6

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

RFSKRKUKTCLIAV-OWXKUJNZSA-N

InChi (Click to copy)

InChI=1S/C24H40O6/c1-13(3-6-21(29)30)16-4-5-17-22-18(11-20(28)23(16,17)2)24(12-25)8-7-15(26)9-14(24)10-19(22)27/h13-20,22,25-28H,3-12H2,1-2H3,(H,29,30)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23-,24-/m1/s1

SMILES (Click to copy)

C1[C@]2(CO)[C@@]3([H])C[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

HMDB ID

HMDB0000340

LIPIDBANK ID

BBA0126

PubChem CID

5283905

Calculated Physicochemical Properties

Heavy Atoms 30

Rings 4

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 424.42

Topological Polar Surface Area 118.22

Hydrogen Bond Donors 5

Hydrogen Bond Acceptors 6

logP 3.57

Molar Refractivity 113.48

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