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	LMST0506A027
Common Name	His-CDCA
Systematic Name	N-(3α,7α-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	XTVWUFJAQMCVQZ-VVQFJYCUSA-N
InChI	InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-2 2-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34- 35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,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](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)