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	LMGP06019ABH
Common Name	PI(10:0/20:3(8Z,11Z,14Z))
Systematic Name	1-decanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(30:3); PI(10:0_20:3)
Exact Mass	776.4476 (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	C39H69O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	IBLMUMDBZXRWLE-ZAZHPGEISA-N
InChI	InChI=1S/C39H69O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-33(41)5 1-31(29-49-32(40)27-25-23-21-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)3 6(44)38(39)46/h11-12,14-15,17-18,31,34-39,42-46H,3-10,13,16,19-30H2,1-2H3,(H,47, 48)/b12-11-,15-14-,18-17-/t31-,34?,35-,36?,37?,38?,39-/m1/s1
SMILES	[C@]([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O) C(O)C1O)COC(CCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)