Structure Database (LMSD)
Common Name
Homoavicholic acid
Systematic Name
24-homo-3α,7α,16α-trihydroxy-5β-cholan-25-oic acid
Synonyms
LM ID
LMST04070041
Formula
Exact Mass
Calculate m/z
422.303225
Sum Composition
Status
Curated
3D model of Homoavicholic 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)
NKSUISQSQREBOX-UKYLPQCDSA-N
InChi (Click to copy)
InChI=1S/C25H42O5/c1-14(5-4-6-21(29)30)23-20(28)13-18-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16-,17+,18+,19-,20-,22-,23+,24+,25+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(=O)O)[C@H](O)C[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
432.93
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.70
Molar Refractivity
116.19
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Created at
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Updated at
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