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	LMST0506A048
Common Name	His-DCA
Systematic Name	N-(3α,12α-dihydroxy-5β-cholan-24-oyl)-histidine
Synonyms	-
Exact Mass	529.3516 (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	C30H47N3O5
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	HSUNTEFOMSKZCT-UFYMIWRUSA-N
InChI	InChI=1S/C30H47N3O5/c1-17(4-9-27(36)33-25(28(37)38)13-19-15-31-16-32-19)22-7-8-2 3-21-6-5-18-12-20(34)10-11-29(18,2)24(21)14-26(35)30(22,23)3/h15-18,20-26,34-35H ,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18-,20-,21+,22-,23+,24+,25+,26+,2 9+,30-/m1/s1
SMILES	C[C@H](CCC(=N[C@@H](Cc1cnc[nH]1)C(=O)O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](C C[C@]4(C)[C@H]3C[C@@H]([C@]12C)O)O
MS Spectra	-
Status	Active (generated by computational methods)