Structure Database (LMSD)
Common Name
Dihomomurideoxycholic acid
Systematic Name
24-dihomo-3α,6β-dihydroxy-5β-cholan-26-oic acid
Synonyms
LM ID
LMST04020040
Formula
Exact Mass
Calculate m/z
420.32396
Sum Composition
Status
Active
3D model of Dihomomurideoxycholic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
VIVZSRXQGPIYIQ-CZNXQHJVSA-N
InChi (Click to copy)
InChI=1S/C26H44O4/c1-16(6-4-5-7-24(29)30)19-8-9-20-18-15-23(28)22-14-17(27)10-12-26(22,3)21(18)11-13-25(19,20)2/h16-23,27-28H,4-15H2,1-3H3,(H,29,30)/t16-,17-,18+,19-,20+,21+,22+,23-,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[C@@H](O)[C@]2([H])C[C@H](O)C1
Other Databases
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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Created at
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Updated at
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