Structure Database (LMSD)

Systematic Name
3α,7α-Dihydroxy-11-oxo-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010354
Status
Active
Exact Mass
Calculate m/z
406.271925
Formula
C24H38O5
Abbrev
ST 24:2;O5
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

String Representations

InChiKey (Click to copy)
XFPBNKZTJHGPKH-RXBMHRJUSA-N
InChi (Click to copy)
InChI=1S/C24H38O5/c1-13(4-7-20(28)29)16-5-6-17-21-18(26)11-14-10-15(25)8-9-23(14,2)22(21)19(27)12-24(16,17)3/h13-18,21-22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18-,21-,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C(=O)C[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

LIPIDBANK ID
BBA0638
PubChem CID
5284101

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 412.99
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.23
Molar Refractivity 110.06

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Created at
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Updated at
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