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	LMSP03039AAH
Common Name	PI-Cer(d14:0/13:0)
Systematic Name	N-(tridecanoyl)-tetradecasphinganine-1-phospho-(1'-myo-inositol)
Synonyms	-
Exact Mass	683.4374 (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	C33H66NO11P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoinositols [SP0303]
PubChem Compound ID (CID)	-
InChIKey	YMXRJPNKXZWWFO-LBGZRMJRSA-N
InChI	InChI=1S/C33H66NO11P/c1-3-5-7-9-11-13-15-17-19-21-23-27(36)34-25(26(35)22-20-18- 16-14-12-10-8-6-4-2)24-44-46(42,43)45-33-31(40)29(38)28(37)30(39)32(33)41/h25-26 ,28-33,35,37-41H,3-24H2,1-2H3,(H,34,36)(H,42,43)/t25-,26+,28?,29+,30?,31?,32?,33 +/m0/s1
SMILES	[C@](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)([H])(NC(CCCCCCCCCCCC)=O)[C@]([H] )(O)CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)