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	LMST0506A017
Common Name	Trp-CA
Systematic Name	N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-tryptophan
Synonyms	-
Exact Mass	594.3669 (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	C35H50N2O6
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	UXWZMQPNSYWAHX-DMELVVMMSA-N
InChI	InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20 )27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h 4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21 +,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1
SMILES	C[C@H](CCC(=N[C@@H](Cc1c[nH]c2ccccc12)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)