Structure Database (LMSD)

Systematic Name
3α,7α-Dihydroxy-6-oxo-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010174
Formula
C24H38O5
Exact Mass
Calculate m/z
406.271925
Sum Composition
ST 24:2;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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

Other Databases

LIPIDBANK ID
BBA0174
PubChem CID
5283944

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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