Structure Database (LMSD)

Common Name
Dihomoursodeoxycholic acid
Systematic Name
24-dihomo-3α,7β-dihydroxy-5β-cholan-26-oic acid
Synonyms
LM ID
LMST04020033
Status
Active
Exact Mass
Calculate m/z
420.32396
Formula
C26H44O4
Abbrev
ST 26:1;O4
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]
C26 bile acids, alcohols, and derivatives [ST0402]

String Representations

InChiKey (Click to copy)
ISELACRIJKHUTE-LBSADWJPSA-N
InChi (Click to copy)
InChI=1S/C26H44O4/c1-16(6-4-5-7-23(29)30)19-8-9-20-24-21(11-13-26(19,20)3)25(2)12-10-18(27)14-17(25)15-22(24)28/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCCC(=O)O)CC[C@@]4([H])[C@]3([H])[C@@H](O)C[C@]2([H])C[C@H](O)C1

References

Other Databases

PubChem CID
101882379

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 441.44
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.83
Molar Refractivity 118.91

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Updated at
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