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	LMSP02059COW
Common Name	CerP(d20:1(4E)/38:0)
Systematic Name	N-(octatriacontanoyl)-4E-eicosasphingenine-1-phosphate
Synonyms	-
Exact Mass	953.8540 (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	C58H116NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	KGUWDVNXRCZCGH-UBALMAEUSA-N
InChI	InChI=1S/C58H116NO6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30- 31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-58(61)59-56(55-65-66(62,63)64)57 (60)53-51-49-47-45-43-41-39-18-16-14-12-10-8-6-4-2/h51,53,56-57,60H,3-50,52,54-5 5H2,1-2H3,(H,59,61)(H2,62,63,64)/b53-51+/t56-,57+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/ C=C/CCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)