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	LMGP10019AAH
Common Name	PA(10:0/15:1(9Z))
Systematic Name	1-decanoyl-2-(9Z-pentadecenoyl)-sn-glycero-3-phosphate
Synonyms	PA(25:1); PA(10:0_15:1)
Exact Mass	548.3478 (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	C28H53O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	PANCWJCYIKRRMV-XCMWCYMESA-N
InChI	InChI=1S/C28H53O8P/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-28(30)36-26(25-35-37(31 ,32)33)24-34-27(29)22-20-18-16-10-8-6-4-2/h11-12,26H,3-10,13-25H2,1-2H3,(H2,31,3 2,33)/b12-11-/t26-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\CCCCC)=O)COC(CCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)