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	LMGP09019ALU
Common Name	PIP3[3',4',5'](14:1(9Z)/11:0)
Systematic Name	1-(9Z-tetradecenoyl)-2-undecanoyl-sn-glycero-3-phosphoinositol-3,4,5- trisphosphate
Synonyms	PIP3[3',4',5'](25:1); PIP3(11:0_14:1)
Exact Mass	950.2996 (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	C34H66O22P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Diacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)	-
InChIKey	HFPRVHJIPLMFCX-YAPPVGRISA-N
InChI	InChI=1S/C34H66O22P4/c1-3-5-7-9-11-13-14-15-17-18-20-22-27(35)50-24-26(52-28(36) 23-21-19-16-12-10-8-6-4-2)25-51-60(48,49)56-31-29(37)32(53-57(39,40)41)34(55-59( 45,46)47)33(30(31)38)54-58(42,43)44/h9,11,26,29-34,37-38H,3-8,10,12-25H2,1-2H3,( H,48,49)(H2,39,40,41)(H2,42,43,44)(H2,45,46,47)/b11-9-/t26-,29?,30?,31-,32+,33?, 34?/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP(=O)(O)O) C(OP(=O)(O)O)C1O)COC(CCCCCCC/C=C\CCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)