Met001073: PI(16:0/18:3(6Z,9Z,12Z))

Metabolite Information

Name

PI(16:0/18:3(6Z,9Z,12Z))

IUPAC Name

[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

Molecular Formula

C43H77O13P

Molecular Weight

833

Exact Mass

832.5101795

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCC=CCC=CCC=CCCCCC

InChIKey

MKDPIHMFTSLBHL-HZRKPCMRSA-N

InChI

InChI=1S/C43H77O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,22,24,35,38-43,46-50H,3-10,12,14-16,19-21,23,25-34H2,1-2H3,(H,51,52)/b13-11-,18-17-,24-22-/t35-,38?,39-,40?,41?,42?,43?/m1/s1