CHEBI:189280 - Thailanstatin 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 Thailanstatin A
ChEBI ID CHEBI:189280
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H41NO9
Net Charge 0
Average Mass 535.634
Monoisotopic Mass 535.27813
InChI InChI=1S/C28H41NO9/c1-16(7-10-24-27(34)28(15-35-28)14-21(38-24)13-26(32)33)6-9-23-17(2)12-22(19(4)37-23)29-25(31)11-8-18(3)36-20(5)30/h6-8,10-11,17-19,21-24,27,34H,9,12-15H2,1-5H3,(H,29,31)(H,32,33)/b10-7+,11-8-,16-6+/t17-,18-,19+,21+,22+,23-,24+,27+,28+/m0/s1
InChIKey GJKQDOMCDFJANR-FUDLAKRJSA-N
SMILES O1[C@@]2([C@H](O)[C@H](O[C@@H](C2)CC(O)=O)/C=C/C(=C/C[C@@H]3O[C@@H]([C@H](NC(=O)/C=C\[C@@H](OC(=O)C)C)C[C@@H]3C)C)/C)C1
Metabolite of Species Details
Arabidopsis thaliana (NCBI:txid3702) Found in leaf (BTO:0000713). See: MetaboLights Study
ChEBI Ontology
Outgoing Thailanstatin A (CHEBI:189280) is a C-glycosyl compound (CHEBI:20857)
IUPAC Name
2-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid
Manual Xref Database
29418992 ChemSpider
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