In-Silico Structure Database (LMISSD)
Common Name
PIP[3'](18:2(9E,11E)/27:0)
Systematic Name
1-(9E,11E-octadecadienoyl)-2-heptacosanoyl-sn-glycero-3-phosphoinositol-3-phosphate
LM ID
LMGP07019BZ6
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1068.664316
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositol monophosphates [GP07]
Diacylglycerophosphoinositol monophosphates [GP0701]
String Representations
InChiKey (Click to copy)
TUCFORHZQYGJPN-ASEYSCEJSA-N
InChi (Click to copy)
InChI=1S/C54H102O16P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-48(56)68-46(44-66-47(55)42-40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2)45-67-72(64,65)70-54-51(59)49(57)50(58)53(52(54)60)69-71(61,62)63/h14,16,18,28,46,49-54,57-60H,3-13,15,17,19-27,29-45H2,1-2H3,(H,64,65)(H2,61,62,63)/b16-14+,28-18+/t46-,49?,50?,51?,52?,53-,54+/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(O)C1O)COC(CCCCCCC/C=C/C=C/CCCCCC)=O