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	LMGP06019CED
Common Name	PI(18:4(9E,11E,13E,15E)/10:0)
Systematic Name	1-(9E,11E,13E,15E-octadecatetraenoyl)-2-decanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(28:4); PI(10:0_18:4)
Exact Mass	746.4006 (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	C37H63O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	PAPSHGIHWOZQCH-QUHVNWSUSA-N
InChI	InChI=1S/C37H63O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-21-23-25-30(38)47-27-2 9(49-31(39)26-24-22-19-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)3 6(37)44/h5,7,9,11-15,29,32-37,40-44H,3-4,6,8,10,16-28H2,1-2H3,(H,45,46)/b7-5+,11 -9+,13-12+,15-14+/t29-,32?,33-,34?,35?,36?,37-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)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)