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	LMST0506A040
Common Name	Ala-DCA
Systematic Name	N-(3α,12α-dihydroxy-5β-cholan-24-oyl)-alanine
Synonyms	-
Exact Mass	463.3298 (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	C27H45NO5
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	UUMHESNLNMWIQK-OPUASHEASA-N
InChI	InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(2 9)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H ,32,33)/t15-,16+,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1
SMILES	C[C@H](CCC(=N[C@@H](C)C(=O)O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[ C@H]3C[C@@H]([C@]12C)O)O
MS Spectra	-
Status	Active (generated by computational methods)