CHEBI:197645 - Zaragozic acid D2

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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 Zaragozic acid D2
ChEBI ID CHEBI:197645
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H50O14
Net Charge 0
Average Mass 706.782
Monoisotopic Mass 706.32006
InChI InChI=1S/C36H50O14/c1-4-5-6-7-8-9-13-21-27(38)48-29-28(39)34(49-30(31(40)41)35(46,32(42)43)36(29,50-34)33(44)45)22-15-20-26(47-24(3)37)23(2)16-14-19-25-17-11-10-12-18-25/h10-12,14,17-19,23,26,28-30,39,46H,4-9,13,15-16,20-22H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)/b19-14+/t23?,26?,28-,29-,30-,34+,35-,36+/m1/s1
InChIKey WDLYATMIWWDJQY-FYSMYQDTSA-N
SMILES O=C(O)[C@@]1(O)[C@@]2(O[C@](CCCC(OC(=O)C)C(C/C=C/C3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CCCCCCCCC)O)C(=O)O
Metabolite of Species Details
Amauroascus niger (NCBI:txid89421) See: PubMed
ChEBI Ontology
Outgoing Zaragozic acid D2 (CHEBI:197645) has functional parent hexacarboxylic acid (CHEBI:59359)
Zaragozic acid D2 (CHEBI:197645) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(1S,3S,4S,5R,6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-6-decanoyloxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Manual Xref Database
8072167 ChemSpider
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