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	LMSP02059AM0
Common Name	CerP(d14:2(4E,8E)/18:4(6Z,9Z,12Z,15Z))
Systematic Name	N-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-4E,8E-tetradecasphingadienine-1-phosphate
Synonyms	-
Exact Mass	579.3689 (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	C32H54NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	XAOPKYXCFKPEBG-YELZHAMUSA-N
InChI	InChI=1S/C32H54NO6P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-32(35)33-30(2 9-39-40(36,37)38)31(34)27-25-23-21-19-12-10-8-6-4-2/h5,7,11-13,15-16,18-20,25,27 ,30-31,34H,3-4,6,8-10,14,17,21-24,26,28-29H2,1-2H3,(H,33,35)(H2,36,37,38)/b7-5-, 13-11-,16-15-,19-12+,20-18-,27-25+/t30-,31+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[C@]([H])(O)/C=C/CC/C =C/CCCCC
MS Spectra	-
Status	Active (generated by computational methods)