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	LMST0506A042
Common Name	Cit-DCA
Systematic Name	N-(3α,12α-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	AWEROTVTOHXZSU-HZPFSXGQSA-N
InChI	InChI=1S/C30H51N3O6/c1-17(6-11-26(36)33-24(27(37)38)5-4-14-32-28(31)39)21-9-10-2 2-20-8-7-18-15-19(34)12-13-29(18,2)23(20)16-25(35)30(21,22)3/h17-25,34-35H,4-16H 2,1-3H3,(H,33,36)(H,37,38)(H3,31,32,39)/t17-,18-,19-,20+,21-,22+,23+,24+,25+,29+ ,30-/m1/s1
SMILES	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
MS Spectra	-
Status	Active (generated by computational methods)