CHEBI:213200 - Ankaraholide 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 Ankaraholide A
ChEBI ID CHEBI:213200
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C90H152O28
Net Charge 0
Average Mass 1682.178
Monoisotopic Mass 1681.04701
InChI InChI=1S/C90H152O28/c1-51-25-31-69(115-89-87(107-17)85(105-15)77(95)49-109-89)43-63-21-19-23-65(113-63)45-73(103-13)40-62(92)42-76(94)58(8)84(60(10)82(100)54(4)30-34-68-48-72(102-12)38-56(6)112-68)118-80(98)36-28-52(2)26-32-70(116-90-88(108-18)86(106-16)78(96)50-110-90)44-64-22-20-24-66(114-64)46-74(104-14)39-61(91)41-75(93)57(7)83(117-79(97)35-27-51)59(9)81(99)53(3)29-33-67-47-71(101-11)37-55(5)111-67/h19-22,25-28,35-36,53-78,81-96,99-100H,23-24,29-34,37-50H2,1-18H3/b35-27-,36-28-,51-25-,52-26-/t53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77-,78-,81-,82-,83-,84-,85+,86+,87+,88+,89+,90+/m0/s1
InChIKey PMOHGLKKBUNONX-YGZACBEASA-N
SMILES O=C1O[C@@H]([C@H]([C@H](O)C[C@H](O)C[C@@H](OC)C[C@H]2O[C@@H](C=CC2)C[C@@H](O[C@H]3OC[C@H](O)[C@H]([C@H]3OC)OC)CC=C(C=CC(=O)O[C@@H]([C@H]([C@@H](C[C@@H](C[C@H](C[C@H]4O[C@H](C[C@H](CC=C(C=C1)C)O[C@H]5OC[C@H](O)[C@H]([C@H]5OC)OC)C=CC4)OC)O)O)C)[C@H]([C@@H](O)[C@H](CC[C@@H]6O[C@H](C[C@H](C6)OC)C)C)C)C)C)[C@H]([C@@H](O)[C@H](CC[C@@H]7O[C@H](C[C@H](C7)OC)C)C)C
Metabolite of Species Details
Geitlerinema (NCBI:txid63132) See: PubMed
ChEBI Ontology
Outgoing Ankaraholide A (CHEBI:213200) is a macrolide (CHEBI:25106)
IUPAC Name
(1R,3S,5E,7Z,11S,12S,13R,15S,17R,19S,23R,25S,27Z,29E,33S,34S,35R,37S,39R,41S)-13,15,35,37-tetrahydroxy-3,25-bis[[(2R,3R,4R,5S)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy]-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,28,34-tetramethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione