CHEBI:215948 - Diasteltoxin A

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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 Diasteltoxin A
ChEBI ID CHEBI:215948
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C46H60O14
Net Charge 0
Average Mass 836.972
Monoisotopic Mass 836.39831
InChI InChI=1S/C46H60O14/c1-11-30-44(7,51)42(5)37(49)27(55-39(42)57-30)20-15-13-14-18-22-46-35(36-25(3)29(53-9)23-33(47)59-36)26(41(46,4)32(54-10)24-34(48)60-46)19-16-17-21-28-38(50)43(6)40(56-28)58-31(12-2)45(43,8)52/h13-24,26-28,30-31,35,37-40,49-52H,11-12H2,1-10H3/b14-13+,19-16+,20-15+,21-17+,22-18+/t26-,27-,28-,30-,31-,35+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+/m1/s1
InChIKey GLGGKZWUHICGAB-CWSYIKMLSA-N
SMILES O=C1OC(=C(C)C(=C1)OC)[C@H]2[C@@]3(OC(=O)C=C([C@]3(C)[C@@H]2/C=C/C=C/[C@H]4O[C@H]5O[C@H](CC)[C@@]([C@]5([C@H]4O)C)(O)C)OC)/C=C/C=C/C=C/[C@H]6O[C@H]7O[C@H](CC)[C@@]([C@]7([C@H]6O)C)(O)C
Metabolite of Species Details
Aspergillus (NCBI:txid5052) See: PubMed
ChEBI Ontology
Outgoing Diasteltoxin A (CHEBI:215948) is a furofuran (CHEBI:47790)
IUPAC Name
(1S,6S,7R,8S)-7-[(1E,3E)-4-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrouro[2,3-b]uran-5-yl]buta-1,3-dienyl]-1-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrouro[2,3-b]uran-5-yl]hexa-1,3,5-trienyl]-5-methoxy-8-(4-methoxy-3-methyl-6-oxopyran-2-yl)-6-methyl-2-oxabicyclo[4.2.0]oct-4-en-3-one
Manual Xref Database
58197221 ChemSpider
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