In-Silico Structure Database (LMISSD)

HO OH O N H H H H O OH NH NH 2 O H H H
Common Name
Cit-CDCA
Systematic Name
N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-citrulline
LM ID
LMST0506A021
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
549.377787
Formula
C30H51N3O6
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
HBYDOWCFSJCMMZ-DEGPTPIDSA-N
InChi (Click to copy)
InChI=1S/C30H51N3O6/c1-17(6-9-25(36)33-23(27(37)38)5-4-14-32-28(31)39)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(34)15-18(29)16-24(26)35/h17-24,26,34-35H,4-16H2,1-3H3,(H,33,36)(H,37,38)(H3,31,32,39)/t17-,18+,19-,20-,21+,22+,23+,24-,26+,29+,30-/m1/s1
SMILES (Click to copy)
C[C@H](CCC(=N[C@@H](CCCNC(=N)O)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