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	LMST0506A038
Common Name	Tyr-CDCA
Systematic Name	N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-tyrosine
Synonyms	-
Exact Mass	555.3560 (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	C33H49NO6
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	GADRVMPNTDRMDU-NVBOXNOUSA-N
InChI	InChI=1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-1 0-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23- 28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25+,26+,27+,28-, 30+,32+,33-/m1/s1
SMILES	C[C@H](CCC(=N[C@@H](Cc1ccc(cc1)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)