Structure Database (LMSD)
Common Name
Alloavicholic acid
Systematic Name
3α,7α,16α-trihydroxy-5α-cholan-24-oic Acid
Synonyms
LM ID
LMST04010449
Formula
Exact Mass
Calculate m/z
408.287575
Sum Composition
Status
Active
3D model of Alloavicholic 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
References
Reference
Bile salts of vertebrates:
structural variation and possible evolutionary significance
Alan F. Hofmann, Lee R. Hagey, and Matthew D. Krasowski
J. Lipid Res. 2010 51:(2) 226-246
structural variation and possible evolutionary significance
Alan F. Hofmann, Lee R. Hagey, and Matthew D. Krasowski
J. Lipid Res. 2010 51:(2) 226-246
String Representations
InChiKey (Click to copy)
PFMAXGIVRQIQPX-DDYYZFQCSA-N
InChi (Click to copy)
InChI=1S/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16+,17+,18-,19-,21-,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)[C@H](O)C[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]2([H])C[C@H](O)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
415.63
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.31
Molar Refractivity
111.57
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Created at
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Updated at
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