Structure Database (LMSD)

Common Name
Tyrosocholic Acid
Systematic Name
N-(3α,7α,12α-trihydroxy-5β-cholan-24-oyl)-L-tyrosine
Synonyms
LM ID
LMST05050057
Formula
C33H49NO7
Exact Mass
Calculate m/z
571.350904
Sum Composition
ST 24:1:O4;Tyr
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]
Steroid conjugates [ST05]
Amino acid conjugates [ST0506]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
UTTBUMIEHWNKLK-GRMAFNFHSA-N
InChi (Click to copy)
InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/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](CC3=CC=C(O)C=C3)C(O)=O)=O)CC[C@@]21[H])[H]

Other Databases

PubChem CID
101584918

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 566.09
Topological Polar Surface Area 147.32
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 5.03
Molar Refractivity 155.83

Admin

Created at
13th Jul 2021
Updated at
19th Feb 2024