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	LMGP07019AA8
Common Name	PIP[3'](10:0/19:0)
Systematic Name	1-decanoyl-2-nonadecanoyl-sn-glycero-3-phosphoinositol-3-phosphate
Synonyms	PIP[3'](29:0); PIP(10:0_19:0)
Exact Mass	848.4452 (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	C38H74O16P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Diacylglycerophosphoinositol monophosphates [GP0701]
PubChem Compound ID (CID)	-
InChIKey	VXPTYOIZCHRHJZ-LFBXWVPESA-N
InChI	InChI=1S/C38H74O16P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-32(40)52- 30(28-50-31(39)26-24-22-20-10-8-6-4-2)29-51-56(48,49)54-38-35(43)33(41)34(42)37( 36(38)44)53-55(45,46)47/h30,33-38,41-44H,3-29H2,1-2H3,(H,48,49)(H2,45,46,47)/t30 -,33?,34?,35?,36?,37-,38+/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C (O)C1O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)