Structure Database (LMSD)
Common Name
Homo-alpha-muricholic acid
Systematic Name
24-homo-3α,6β,7α-trihydroxy-5β-cholan-25-oic acid
Synonyms
LM ID
LMST04070037
Formula
Exact Mass
Calculate m/z
422.303225
Sum Composition
Status
Active
3D model of Homo-alpha-muricholic 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)
SAOSLDPIZWJUQH-BGUMXIOESA-N
InChi (Click to copy)
InChI=1S/C25H42O5/c1-14(5-4-6-20(27)28)16-7-8-17-21-18(10-12-24(16,17)2)25(3)11-9-15(26)13-19(25)22(29)23(21)30/h14-19,21-23,26,29-30H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18+,19+,21+,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)CC[C@@]4([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]2([H])C[C@H](O)C1
Other Databases
PubChem CID
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
Admin
Created at
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Updated at
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