In-Silico Structure Database (LMISSD)
Common Name
Cit-DCA
Systematic Name
N-(3α,12α-dihydroxy-5β-cholan-24-oyl)-citrulline
LM ID
LMST0506A042
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
549.377787
Formula
Main
Classification
Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Amino acid conjugates [ST0506]
String Representations
InChiKey (Click to copy)
AWEROTVTOHXZSU-HZPFSXGQSA-N
InChi (Click to copy)
InChI=1S/C30H51N3O6/c1-17(6-11-26(36)33-24(27(37)38)5-4-14-32-28(31)39)21-9-10-22-20-8-7-18-15-19(34)12-13-29(18,2)23(20)16-25(35)30(21,22)3/h17-25,34-35H,4-16H2,1-3H3,(H,33,36)(H,37,38)(H3,31,32,39)/t17-,18-,19-,20+,21-,22+,23+,24+,25+,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]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@@H]([C@]12C)O)O