CHEBI:217312 - Catenulisporolide 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 Catenulisporolide A
ChEBI ID CHEBI:217312
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C58H100O20
Net Charge 0
Average Mass 1117.418
Monoisotopic Mass 1116.68080
InChI InChI=1S/C58H100O20/c1-31(2)22-47(76-53-29-49(57(68)38(9)73-53)77-51-27-45(63)55(66)36(7)71-51)34(5)54(65)33(4)43(61)26-46-32(3)18-14-11-12-15-19-39(59)23-41(74-52-28-48(70-10)56(67)37(8)72-52)24-42-25-44(62)35(6)58(69,78-42)30-40(60)20-16-13-17-21-50(64)75-46/h11-12,14-15,18-19,31-49,51-57,59-63,65-69H,13,16-17,20-30H2,1-10H3/b12-11+,18-14+,19-15+/t32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45+,46+,47-,48+,49+,51-,52-,53-,54+,55+,56+,57+,58-/m0/s1
InChIKey MIIGOBPMKCUKCU-UUWDPZELSA-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]3O[C@](C[C@@H](CCCCC1)O)(O)[C@@H]([C@@H](O)C3)C)C)C[C@@H](O)[C@@H]([C@@H](O)[C@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@@H](C4)O[C@@H]5O[C@@H]([C@@H](O)[C@@H](C5)O)C)C)CC(C)C)C)C
Metabolite of Species Details
Catenulisporaspecies (NCBI:txid1962977) See: PubMed
ChEBI Ontology
Outgoing Catenulisporolide A (CHEBI:217312) is a macrolide (CHEBI:25106)
IUPAC Name
(1S,3R,11R,12S,13E,15E,17E,19S,21R,23S,25S,26R)-11-[(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]-1,3,19,25-tetrahydroxy-21-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one
Manual Xref Database
78439897 ChemSpider
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