Structure Database (LMSD)

Common Name
Leucocholic Acid
Systematic Name
N-(3α,7α,12α-trihydroxy-5β-cholan-24-oyl)-L-leucine
Synonyms
LM ID
LMST05050058
Status
Active
Exact Mass
Calculate m/z
521.371639
Formula


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)
LZFOJLAZIRIBIG-PJGKWPCRSA-N
InChi (Click to copy)
InChI=1S/C30H51NO6/c1-16(2)12-23(28(36)37)31-26(35)9-6-17(3)20-7-8-21-27-22(15-25(34)30(20,21)5)29(4)11-10-19(32)13-18(29)14-24(27)33/h16-25,27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1
SMILES (Click to copy)
[C@]12([C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(N[C@@H](CC(C)C)C(O)=O)=O)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mus musculus (#10090)
Mammalia (#40674)
Global chemical effects of the microbiome include new bile-acid conjugations.,
Nature, 2020
Pubmed ID: 32103176
gut metagenome (#749906)
Global chemical effects of the microbiome include new bile-acid conjugations.,
Nature, 2020
Pubmed ID: 32103176

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 536.58
Topological Polar Surface Area 127.09
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 5.13
Molar Refractivity 143.47

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Created at
13th Jul 2021
Updated at
13th Jul 2021