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	LMST0506A009
Common Name	His-CA
Systematic Name	N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-histidine
Synonyms	-
Exact Mass	545.3465 (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	C30H47N3O6
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	GOBIDZCUVCOUAI-YJZFKLOMSA-N
InChI	InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-2 1-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27, 34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24- ,25+,27+,29+,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]3[C@H](C[C@@H]([C@]1 2C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O
MS Spectra	-
Status	Active (generated by computational methods)