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	LMGP20059AAW
Common Name	PI(10:0/20:2(5Z,13E)(9OH[S],11Ke,15OH[S]){8a,12b})
Systematic Name	1-decanoyl-2-PGD2-sn-glycero-3-phosphoinositol
Synonyms	PI(30:2(OH2,Ke,ring)); PI(10:0/20:2(OH2,Ke,ring))
Exact Mass	822.4167 (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	C39H67O16P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	RNPMZHVXRZRDII-LOXNOANXSA-N
InChI	InChI=1S/C39H67O16P/c1-3-5-7-8-9-10-15-19-32(43)52-24-27(25-53-56(50,51)55-39-37 (48)35(46)34(45)36(47)38(39)49)54-33(44)20-16-12-11-14-18-28-29(31(42)23-30(28)4 1)22-21-26(40)17-13-6-4-2/h11,14,21-22,26-30,34-41,45-49H,3-10,12-13,15-20,23-25 H2,1-2H3,(H,50,51)/b14-11-,22-21+/t26-,27+,28+,29+,30-,34?,35+,36?,37?,38?,39+/m 0/s1
SMILES	[C@]([H])(OC(CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)=O)(COP(=O )(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)