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	LMSP02059B1W
Common Name	CerP(d18:2(4E,14Z)/11:0(2OH[R]))
Systematic Name	N-(2R-hydroxyundecanoyl)-4E,14Z-sphingadienine-1-phosphate
Synonyms	CerP(d29:2h); CerP(d18:2/11:0h)
Exact Mass	561.3794 (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	C29H56NO7P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	PKXSFYQVBBYLRK-OTXUMGQYSA-N
InChI	InChI=1S/C29H56NO7P/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-23-27(31)26(25-37-38(3 4,35)36)30-29(33)28(32)24-22-20-17-10-8-6-4-2/h7,9,21,23,26-28,31-32H,3-6,8,10-2 0,22,24-25H2,1-2H3,(H,30,33)(H2,34,35,36)/b9-7-,23-21+/t26-,27+,28+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC([C@H](O)CCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC
MS Spectra	-
Status	Active (generated by computational methods)