CHEBI:219106 - Samholide H

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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 H
ChEBI ID CHEBI:219106
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C89H150O28
Net Charge 0
Average Mass 1668.151
Monoisotopic Mass 1667.03136
InChI InChI=1S/C89H150O28/c1-50-24-30-68(114-88-84(99)86(106-16)74(94)48-108-88)42-62-20-18-22-64(112-62)46-75(103-13)56(7)72(92)38-60(90)41-78(59(10)83(98)53(4)29-33-67-45-71(102-12)37-55(6)111-67)117-81(96)35-27-51(2)25-31-69(115-89-85(100)87(107-17)79(105-15)49-109-89)43-63-21-19-23-65(113-63)47-76(104-14)57(8)73(93)39-61(91)40-77(116-80(95)34-26-50)58(9)82(97)52(3)28-32-66-44-70(101-11)36-54(5)110-66/h18-21,24-27,34-35,52-79,82-94,97-100H,22-23,28-33,36-49H2,1-17H3/b34-26-,35-27-,50-24-,51-25-/t52-,53-,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-,82-,83-,84-,85-,86+,87+,88+,89+/m0/s1
InChIKey HWBNYFMBFABIIO-YNAUIAOUSA-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](O)[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 H (CHEBI:219106) 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)-3-[(2R,3S,4R,5S)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-13,15,35,37-tetrahydroxy-25-[(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
64872533 ChemSpider
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