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	LMST0506A035
Common Name	Ser-CDCA
Systematic Name	N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-serine
Synonyms	-
Exact Mass	479.3247 (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	C27H45NO6
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	MIGXYHMLYVAUQT-OCOZSEOVSA-N
InChI	InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-21(14-29)25(33)34)18-5-6-19-24-20(9-11-27( 18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,29-31H,4-14H2,1-3H3,(H,28 ,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21+,22-,24+,26+,27-/m1/s1
SMILES	C[C@H](CCC(=N[C@@H](CO)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)