(Q27160234)

(2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl icosanoate (English)

9 October 2016

chemical formula

C₄₅H₈₇O₁₃P

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(CCCCCCCCCCCCCCC)=O)(COP(O)(=O)OC1(C(C(C(C(C1(O)[H])(O)[H])(O)[H])(O)[H])(O)[H])[H])[H]

1 reference

PI(16:0/20:0) (English)

9 October 2016

isomeric SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@](COC(CCCCCCCCCCCCCCC)=O)(COP(O)(=O)O[C@@]1(C([C@@](C(C(C1(O)[H])(O)[H])(O)[H])(O)[H])(O)[H])[H])[H]

1 reference

PI(16:0/20:0) (English)

InChI=1S/C45H87O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h37,40-45,48-52H,3-36H2,1-2H3,(H,53,54)/t37-,40?,41-,42?,43?,44?,45-/m1/s1

9 October 2016

Identifiers

InChI

1 reference

PI(16:0/20:0) (English)

RWZGSUKHWVGIAM-SNXKPFKBSA-N

9 October 2016

InChIKey

2 references

PI(16:0/20:0) (English)

9 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl icosanoate (English)

9 October 2016

ChEBI ID

88388

mapping relation type

1 reference

PI(16:0/20:0) (English)

Human Metabolome Database ID

9 October 2016

HMDB0009785

1 reference

based on heuristic

inferred from InChIKey

1 reference

http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download