In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMST0506A021
Common Name	Cit-CDCA
Systematic Name	N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-citrulline
Synonyms	-
Exact Mass	549.3778 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C30H51N3O6
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	HBYDOWCFSJCMMZ-DEGPTPIDSA-N
InChI	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	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
MS Spectra	-
Status	Active (generated by computational methods)