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	LMGP10019CED
Common Name	PA(18:4(9E,11E,13E,15E)/10:0)
Systematic Name	1-(9E,11E,13E,15E-octadecatetraenoyl)-2-decanoyl-sn-glycero-3-phosphate
Synonyms	PA(28:4); PA(10:0_18:4)
Exact Mass	584.3478 (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	C31H53O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	VLWNEHNQDZDXEW-BQUNZXTDSA-N
InChI	InChI=1S/C31H53O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-21-23-25-30(32)37-27-29 (28-38-40(34,35)36)39-31(33)26-24-22-19-10-8-6-4-2/h5,7,9,11-15,29H,3-4,6,8,10,1 6-28H2,1-2H3,(H2,34,35,36)/b7-5+,11-9+,13-12+,15-14+/t29-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCC)=O)COC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)