CHEBI:219076 - Samholide C

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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 Samholide C
ChEBI ID CHEBI:219076
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(115-89-85(99)87(107-17)79(105-15)49-109-89)43-63-21-19-23-65(113-63)47-75(103-13)58(8)74(94)40-62(92)42-78(60(10)84(98)54(4)30-34-68-46-72(102-12)38-56(6)112-68)118-82(96)36-28-52(2)26-32-70(116-90-86(100)88(108-18)80(106-16)50-110-90)44-64-22-20-24-66(114-64)48-76(104-14)57(7)73(93)39-61(91)41-77(117-81(95)35-27-51)59(9)83(97)53(3)29-33-67-45-71(101-11)37-55(5)111-67/h19-22,25-28,35-36,53-80,83-94,97-100H,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-,79-,80-,83-,84-,85-,86-,87+,88+,89+,90+/m0/s1
InChIKey KBYZXUKIPLHREO-APZYPVIGSA-N
SMILES O=C1O[C@H]([C@H]([C@@H](O)[C@H](CC[C@@H]2O[C@H](C[C@H](C2)OC)C)C)C)C[C@H](O)C[C@H](O)[C@@H]([C@@H](OC)C[C@H]3O[C@@H](C=CC3)C[C@@H](O[C@H]4OC[C@H](OC)[C@H]([C@@H]4O)OC)CC=C(C=CC(=O)O[C@@H](C[C@@H](C[C@@H]([C@@H]([C@H](C[C@H]5O[C@H](C[C@H](CC=C(C=C1)C)O[C@H]6OC[C@H](OC)[C@H]([C@@H]6O)OC)C=CC5)OC)C)O)O)[C@H]([C@@H](O)[C@H](CC[C@@H]7O[C@H](C[C@H](C7)OC)C)C)C)C)C
Metabolite of Species Details
Phormidiumspecies (NCBI:txid1199) See: PubMed
ChEBI Ontology
Outgoing Samholide C (CHEBI:219076) is a macrolide (CHEBI:25106)
IUPAC Name
(1R,3S,5E,7E,11S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,35R,37S,38S,39S,41S)-13,15,35,37-tetrahydroxy-3,25-bis[[(2R,3S,4S,5S)-3-hydroxy-4,5-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-6,16,28,38-tetramethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
Manual Xref Database
64872528 ChemSpider
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