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	LMSP03039AAD
Common Name	PI-Cer(d14:0/11:0)
Systematic Name	N-(undecanoyl)-tetradecasphinganine-1-phospho-(1'-myo-inositol)
Synonyms	-
Exact Mass	655.4061 (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	C31H62NO11P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoinositols [SP0303]
PubChem Compound ID (CID)	-
InChIKey	AOOPPCNYWUXWAW-LMMBQHPFSA-N
InChI	InChI=1S/C31H62NO11P/c1-3-5-7-9-11-13-14-16-18-20-24(33)23(32-25(34)21-19-17-15- 12-10-8-6-4-2)22-42-44(40,41)43-31-29(38)27(36)26(35)28(37)30(31)39/h23-24,26-31 ,33,35-39H,3-22H2,1-2H3,(H,32,34)(H,40,41)/t23-,24+,26?,27+,28?,29?,30?,31+/m0/s 1
SMILES	[C@](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)([H])(NC(CCCCCCCCCC)=O)[C@]([H])( O)CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)