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	LMST0506A037
Common Name	Trp-CDCA
Systematic Name	N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-tryptophan
Synonyms	-
Exact Mass	578.3720 (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	C35H50N2O5
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	CYHFCBVFHBCQHF-KKWCAZEVSA-N
InChI	InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21 )28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7 ,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,2 3-,25-,26+,27+,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](CC[C@]1 2C)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O
MS Spectra	-
Status	Active (generated by computational methods)