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	LMST0506A033
Common Name	Phe-CDCA
Systematic Name	N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-phenylalanine
Synonyms	-
Exact Mass	539.3611 (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	C33H49NO5
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	CEMZGPKUKMFNNF-HANZKYGCSA-N
InChI	InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-2 5-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30, 35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28-,30+,32+, 33-/m1/s1
SMILES	C[C@H](CCC(=N[C@@H](Cc1ccccc1)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)