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	LMGP20059AI8
Common Name	PI(14:0/4:1(3E))
Systematic Name	1-tetradecanoyl-2-3E-butenoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(18:1); PI(14:0/4:1)
Exact Mass	612.2911 (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	C27H49O13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	UTWITTAQVFVTBW-MUFAFFJDSA-N
InChI	InChI=1S/C27H49O13P/c1-3-5-6-7-8-9-10-11-12-13-14-16-20(28)37-17-19(39-21(29)15- 4-2)18-38-41(35,36)40-27-25(33)23(31)22(30)24(32)26(27)34/h4,19,22-27,30-34H,2-3 ,5-18H2,1H3,(H,35,36)/t19-,22?,23-,24?,25?,26?,27-/m1/s1
SMILES	[C@]([H])(OC(CC=C)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCC C)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)