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	LMGP07019KZB
Common Name	PIP[5'](11:0/10:0)
Systematic Name	1-undecanoyl-2-decanoyl-sn-glycero-3-phosphoinositol-5-phosphate
Synonyms	PIP[5'](21:0); PIP(10:0_11:0)
Exact Mass	736.3200 (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	C30H58O16P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Diacylglycerophosphoinositol monophosphates [GP0701]
PubChem Compound ID (CID)	-
InChIKey	HUOCOZLTIVLOQB-YISRELQUSA-N
InChI	InChI=1S/C30H58O16P2/c1-3-5-7-9-11-13-14-16-18-23(31)42-20-22(44-24(32)19-17-15- 12-10-8-6-4-2)21-43-48(40,41)46-30-27(35)25(33)26(34)29(28(30)36)45-47(37,38)39/ h22,25-30,33-36H,3-21H2,1-2H3,(H,40,41)(H2,37,38,39)/t22-,25-,26?,27?,28?,29?,30 -/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(OP(=O)(O)O)C1O)CO C(CCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)