6-diphospho-1D-myo-inositol pentakisphosphate (Q27123940)

CHEMBL1242023 (English)

6 October 2016

chemical formula

C₆H₁₉O₂₇P₇

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

C1(C(C(C(C(C1(OP(O)(O)=O)[H])(OP(O)(O)=O)[H])(OP(O)(=O)OP(O)(O)=O)[H])(OP(O)(O)=O)[H])(OP(O)(O)=O)[H])(OP(O)(O)=O)[H]

1 reference

6-diphospho-1D-myo-inositol pentakisphosphate (English)

6 October 2016

isomeric SMILES

[C@@]1([C@]([C@@]([C@]([C@@]([C@@]1(OP(O)(O)=O)[H])(OP(O)(O)=O)[H])(OP(O)(=O)OP(O)(O)=O)[H])(OP(O)(O)=O)[H])(OP(O)(O)=O)[H])(OP(O)(O)=O)[H]

1 reference

6-diphospho-1D-myo-inositol pentakisphosphate (English)

InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-/m1/s1

6 October 2016

Identifiers

InChI

1 reference

6-diphospho-1D-myo-inositol pentakisphosphate (English)

UPHPWXPNZIOZJL-XCMZKKERSA-N

6 October 2016

InChIKey

2 references

6-diphospho-1D-myo-inositol pentakisphosphate (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-Pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate (English)

6 October 2016

ChEBI ID

53065

mapping relation type

2 references

6-diphospho-1D-myo-inositol pentakisphosphate (English)

matched by identifier from

6 October 2016

International Chemical Identifier

InChI

InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-/m1/s1

1 reference

CHEMBL1242023 (English)