Portulacaxanthin III (Q27108051)

(2S,4E)-4-{(2Z)-2-[(Carboxymethyl)imino]ethylidene}-1,2,3,4-tetrahydro-2,6-pyridinedicarboxylic acid (English)

(2S)-4-[(E)-2-(carboxymethylamino)vinyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

5 October 2016

stereoisomer of

2 references

inferred from InChIKey

(2S,4E)-4-{2-[(carboxymethyl)imino]ethylidene}-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

inferred from InChI

1 reference

inferred from InChI

chemical formula

C₁₁H₁₂N₂O₆

0 references

canonical SMILES

C(C(=NCC(=O)O)[H])(=C1C=C(C(=O)O)NC(C1)(C(=O)O)[H])[H]

1 reference

Portulacaxanthin III (English)

5 October 2016

isomeric SMILES

C(/C(=N\CC(=O)O)/[H])(=C/1\C=C(C(=O)O)N[C@@](C1)(C(=O)O)[H])\[H]

1 reference

Portulacaxanthin III (English)

InChI=1S/C11H12N2O6/c14-9(15)5-12-2-1-6-3-7(10(16)17)13-8(4-6)11(18)19/h1-3,8,13H,4-5H2,(H,14,15)(H,16,17)(H,18,19)/b6-1-,12-2-/t8-/m0/s1

5 October 2016

Identifiers

InChI

1 reference

Portulacaxanthin III (English)

ZZZQMKRQWYRKFG-HVXFQPPXSA-N

5 October 2016

InChIKey

2 references

Portulacaxanthin III (English)

5 October 2016

stated in

ChEBI release 2020-09-01

1 reference

Portulacaxanthin III (English)

5 October 2016

1 reference

(2S,4E)-4-{(2Z)-2-[(Carboxymethyl)imino]ethylidene}-1,2,3,4-tetrahydro-2,6-pyridinedicarboxylic acid (English)

5 October 2016

ChEBI ID

8342

mapping relation type

2 references

Portulacaxanthin III (English)

matched by identifier from

5 October 2016

International Chemical Identifier

InChI

InChI=1S/C11H12N2O6/c14-9(15)5-12-2-1-6-3-7(10(16)17)13-8(4-6)11(18)19/h1-3,8,13H,4-5H2,(H,14,15)(H,16,17)(H,18,19)/b6-1-,12-2-/t8-/m0/s1

DSSTox substance ID

DTXSID50415089

0 references

DSSTOX compound identifier

DTXCID60365940

0 references

Human Metabolome Database ID

HMDB0304685

2 references

matched by identifier from

inferred from InChIKey

InChIKey

ZZZQMKRQWYRKFG-HVXFQPPXSA-N

1 reference

Portulacaxanthin III (English)

5 October 2016

1 reference

Portulacaxanthin III (English)