Structure Database (LMSD)

Common Name
Dinorhyocholic acid
Systematic Name
24-dinor-3α,6α,7α-trihydroxy-5β-cholan-22-oic acid
Synonyms
LM ID
LMST04050009
Status
Active
Exact Mass
Calculate m/z
380.256275
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
SNROUEKOYOUQNB-QETHTJRKSA-N
InChi (Click to copy)
InChI=1S/C22H36O5/c1-11(20(26)27)13-4-5-14-17-15(7-9-21(13,14)2)22(3)8-6-12(23)10-16(22)18(24)19(17)25/h11-19,23-25H,4-10H2,1-3H3,(H,26,27)/t11-,12+,13+,14-,15-,16-,17-,18+,19-,21+,22+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)C(=O)O)CC[C@@]4([H])[C@]3([H])[C@H](O)[C@H](O)[C@]2([H])C[C@H](O)C1

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 381.03
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.53
Molar Refractivity 102.34

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Created at
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Updated at
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