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	LMST0506A003
Common Name	Cit-CA
Systematic Name	N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-citrulline
Synonyms	-
Exact Mass	565.3727 (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	C30H51N3O7
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	RTDQSSMYUXUAHN-PUSGEFJRSA-N
InChI	InChI=1S/C30H51N3O7/c1-16(6-9-25(37)33-22(27(38)39)5-4-12-32-28(31)40)19-7-8-20- 26-21(15-24(36)30(19,20)3)29(2)11-10-18(34)13-17(29)14-23(26)35/h16-24,26,34-36H ,4-15H2,1-3H3,(H,33,37)(H,38,39)(H3,31,32,40)/t16-,17+,18-,19-,20+,21+,22+,23-,2 4+,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](C[C@@H]([C@]12 C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O
MS Spectra	-
Status	Active (generated by computational methods)