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	LMST0506A013
Common Name	Met-CA
Systematic Name	N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-methionine
Synonyms	-
Exact Mass	539.3281 (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	C29H49NO6S
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	VNBNDOGLQFEJKP-KHUVAGFZSA-N
InChI	InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15 -24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1 -4H3,(H,30,34)(H,35,36)/t16-,17+,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](C[C@@H]([C@]12C)O)[C @@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O
MS Spectra	-
Status	Active (generated by computational methods)