CHEBI:217331 - Catenulisporolide D

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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 Catenulisporolide D
ChEBI ID CHEBI:217331
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C58H98O19
Net Charge 0
Average Mass 1099.403
Monoisotopic Mass 1098.67023
InChI InChI=1S/C58H98O19/c1-32(2)24-48(76-54-31-50(58(69)39(9)73-54)77-52-29-46(64)56(67)37(7)71-52)36(6)55(66)35(5)45(63)28-47-34(4)18-14-11-12-15-19-40(59)25-43(74-53-30-49(70-10)57(68)38(8)72-53)26-42(61)23-22-33(3)44(62)27-41(60)20-16-13-17-21-51(65)75-47/h11-12,14-15,18-19,22,32,34-43,45-50,52-61,63-64,66-69H,13,16-17,20-21,23-31H2,1-10H3/b12-11+,18-14+,19-15+,33-22+/t34-,35-,36-,37+,38+,39+,40+,41+,42-,43+,45+,46+,47+,48-,49+,50+,52-,53-,54-,55+,56+,57+,58+/m0/s1
InChIKey YHKHXAQVOCOLJP-CUPPDMCKSA-N
SMILES O=C1O[C@@H]([C@H](C=CC=CC=C[C@@H](O)C[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H](C2)OC)C)C[C@H](CC=C(C(C[C@@H](CCCCC1)O)=O)C)O)C)C[C@@H](O)[C@@H]([C@@H](O)[C@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@@H](C3)O[C@@H]4O[C@@H]([C@@H](O)[C@@H](C4)O)C)C)CC(C)C)C)C
Metabolite of Species Details
Catenulisporaspecies (NCBI:txid1962977) See: PubMed
ChEBI Ontology
Outgoing Catenulisporolide D (CHEBI:217331) is a macrolide (CHEBI:25106)
IUPAC Name
(8R,11E,14S,16S,18S,19E,21E,23E,25S,26R)-26-[(2R,3S,4R,5R,6S)-6-[(2R,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2,4-dihydroxy-3,5,8-trimethylnonyl]-8,14,18-trihydroxy-16-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-11,25-dimethyl-1-oxacyclohexacosa-11,19,21,23-tetraene-2,10-dione
Manual Xref Database
78439900 ChemSpider
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