CHEBI:201338 - Trioxacarcin E

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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 Trioxacarcin E
ChEBI ID CHEBI:201338
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H44O18
Net Charge 0
Average Mass 740.708
Monoisotopic Mass 740.25276
InChI InChI=1S/C34H44O18/c1-12-8-15-20(27-19(12)25(40)29-33(43,51-27)32(42,11-35)34(44,52-29)30(46-6)47-7)24(39)22-21(26(15)45-5)17(9-16(37)23(22)38)50-18-10-31(4,41)28(13(2)48-18)49-14(3)36/h8,13,16-18,25,28-30,35,37,39-44H,9-11H2,1-7H3/t13?,16-,17-,18?,25-,28?,29-,31?,32-,33+,34-/m0/s1
InChIKey CQPUGZMZSAGHEF-LHMOPZDRSA-N
SMILES O=C1C2=C(O)C3=C4O[C@@]5(O)[C@](O)([C@](O)(C(OC)OC)O[C@H]5[C@H](C4=C(C)C=C3C(=C2[C@@H](OC6OC(C(OC(=O)C)C(C6)(O)C)C)C[C@@H]1O)OC)O)CO
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing Trioxacarcin E (CHEBI:201338) is a organic heterotricyclic compound (CHEBI:26979)
Trioxacarcin E (CHEBI:201338) is a organooxygen compound (CHEBI:36963)
IUPAC Name
[6-[[(4R,5S,6R,8S,9S,16S,18S)-6-(dimethoxymethyl)-4,5,6,9,18,21-hexahydroxy-5-(hydroxymethyl)-14-methoxy-11-methyl-19-oxo-3,7-dioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2(10),11,14,20-pentaen-16-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
Manual Xref Database
78445085 ChemSpider
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