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	LMSP02059BVK
Common Name	CerP(d18:0/26:0)
Systematic Name	N-(hexacosanoyl)-sphinganine-1-phosphate
Synonyms	-
Exact Mass	759.6506 (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	C44H90NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	OCUXRVUARMHIJY-WZYYJWNZSA-N
InChI	InChI=1S/C44H90NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-3 4-36-38-40-44(47)45-42(41-51-52(48,49)50)43(46)39-37-35-33-31-29-27-16-14-12-10- 8-6-4-2/h42-43,46H,3-41H2,1-2H3,(H,45,47)(H2,48,49,50)/t42-,43+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCC CC
MS Spectra	-
Status	Active (generated by computational methods)