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	LMST0506A032
Common Name	Met-CDCA
Systematic Name	N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-methionine
Synonyms	-
Exact Mass	523.3331 (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	C29H49NO5S
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	CDNGTOVFEUSMMG-YPGVXHCWSA-N
InChI	InChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10 -13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H 3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,24-,26+,28+,29-/m1/s1
SMILES	C[C@H](CCC(=N[C@@H](CCSC)C(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)C C[C@H](C[C@H]1C[C@H]3O)O
MS Spectra	-
Status	Active (generated by computational methods)