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	LMST0506A045
Common Name	Cys-DCA
Systematic Name	N-(3α,12α-dihydroxy-5β-cholan-24-oyl)-cysteine
Synonyms	-
Exact Mass	495.3018 (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	C27H45NO5S
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	CBETXCRGHYBMPS-WFJNJMPCSA-N
InChI	InChI=1S/C27H45NO5S/c1-15(4-9-24(31)28-22(14-34)25(32)33)19-7-8-20-18-6-5-16-12- 17(29)10-11-26(16,2)21(18)13-23(30)27(19,20)3/h15-23,29-30,34H,4-14H2,1-3H3,(H,2 8,31)(H,32,33)/t15-,16-,17-,18+,19-,20+,21+,22+,23+,26+,27-/m1/s1
SMILES	C[C@H](CCC(=N[C@@H](CS)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)