In-Silico Structure Database (LMISSD)

H HO OH O N H H H O OH N NH H H H
Common Name
His-CDCA
Systematic Name
N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-histidine
LM ID
LMST0506A027
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
529.351572
Formula
C30H47N3O5
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Amino acid conjugates [ST0506]

String Representations

InChiKey (Click to copy)
XTVWUFJAQMCVQZ-VVQFJYCUSA-N
InChi (Click to copy)
InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34-35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24+,25-,27+,29+,30-/m1/s1
SMILES (Click to copy)
C[C@H](CCC(=N[C@@H](Cc1cnc[nH]1)C(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O

References

Other Databases