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	LMSP02059AFU
Common Name	CerP(d14:1(4E)/32:0)
Systematic Name	N-(dotriacontanoyl)-4E-tetradecasphingenine-1-phosphate
Synonyms	-
Exact Mass	785.6662 (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	C46H92NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	HZNOIFUMQWYLAG-QRQQRGDGSA-N
InChI	InChI=1S/C46H92NO6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-2 8-29-30-31-32-34-36-38-40-42-46(49)47-44(43-53-54(50,51)52)45(48)41-39-37-35-33- 12-10-8-6-4-2/h39,41,44-45,48H,3-38,40,42-43H2,1-2H3,(H,47,49)(H2,50,51,52)/b41- 39+/t44-,45+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CC CCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)