CHEBI:139687 - ascr#33(1-)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name ascr#33(1-)
ChEBI ID CHEBI:139687
Definition Conjugate base of ascr#33
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C25H45O6
Net Charge -1
Average Mass 441.622
Monoisotopic Mass 441.32216
InChI InChI=1S/C25H46O6/c1-20(30-25-23(27)19-22(26)21(2)31-25)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24(28)29/h16,18,20-23,25-27H,3-15,17,19H2,1-2H3,(H,28,29)/p-1/b18-16+/t20-,21+,22-,23-,25-/m1/s1
InChIKey JQBYGLLYFPDQJA-NVJHKYEUSA-M
SMILES C[C@H](CCCCCCCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
ChEBI Ontology
Outgoing ascr#33(1-) (CHEBI:139687) is a organic molecular entity (CHEBI:50860)
ascr#33(1-) (CHEBI:139687) is conjugate base of ascr#33 (CHEBI:78971)
Incoming ascr#33 (CHEBI:78971) is conjugate acid of ascr#33(1-) (CHEBI:139687)