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	LMSP03039ABT
Common Name	PI-Cer(d14:0/20:3(5Z,8Z,11Z))
Systematic Name	N-(5Z,8Z,11Z-eicosatrienoyl)-tetradecasphinganine-1-phospho-(1'-myo-inositol)
Synonyms	-
Exact Mass	775.5000 (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	C40H74NO11P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoinositols [SP0303]
PubChem Compound ID (CID)	-
InChIKey	SETHXONKLSANSD-SJBUBUGISA-N
InChI	InChI=1S/C40H74NO11P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-34(43) 41-32(33(42)29-27-25-23-21-12-10-8-6-4-2)31-51-53(49,50)52-40-38(47)36(45)35(44) 37(46)39(40)48/h15-16,18-19,22,24,32-33,35-40,42,44-48H,3-14,17,20-21,23,25-31H2 ,1-2H3,(H,41,43)(H,49,50)/b16-15-,19-18-,24-22-/t32-,33+,35?,36+,37?,38?,39?,40+ /m0/s1
SMILES	[C@](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)([H])(NC(CCC/C=C\C/C=C\C/C=C\CCCC CCCC)=O)[C@]([H])(O)CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)