CHEBI:219074 - Samholide B

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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 B
ChEBI ID CHEBI:219074
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C96H160O34
Net Charge 0
Average Mass 1858.302
Monoisotopic Mass 1857.07910
InChI InChI=1S/C96H160O34/c1-53-25-31-71(125-95-91(129-93(109)77(103)49-97)89(117-17)83(115-15)51-119-95)43-65-21-19-23-67(123-65)47-79(113-13)60(8)76(102)40-64(100)42-82(62(10)88(108)56(4)30-34-70-46-74(112-12)38-58(6)122-70)128-86(106)36-28-54(2)26-32-72(126-96-92(130-94(110)78(104)50-98)90(118-18)84(116-16)52-120-96)44-66-22-20-24-68(124-66)48-80(114-14)59(7)75(101)39-63(99)41-81(127-85(105)35-27-53)61(9)87(107)55(3)29-33-69-45-73(111-11)37-57(5)121-69/h19-22,25-28,35-36,55-84,87-92,95-104,107-108H,23-24,29-34,37-52H2,1-18H3/b35-27-,36-28-,53-25-,54-26-/t55-,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-,81-,82-,83-,84-,87-,88-,89+,90+,91-,92-,95+,96+/m0/s1
InChIKey WLZDJBOPVJQGLD-ONKIUKLESA-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]4OC(=O)[C@H](O)CO)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]6OC(=O)[C@H](O)CO)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 B (CHEBI:219074) is a macrolide (CHEBI:25106)
IUPAC Name
[(2R,3S,4R,5S)-2-[[(1R,3S,5E,7E,11S,13R,15S,16S,17S,19S,23R,25S,27E,29Z,33S,35R,37S,38S,39S,41S)-25-[(2R,3S,4R,5S)-3-[(2R)-2,3-dihydroxypropanoyl]oxy-4,5-dimethoxyoxan-2-yl]oxy-13,15,35,37-tetrahydroxy-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-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl]oxy]-4,5-dimethoxyoxan-3-yl] (2R)-2,3-dihydroxypropanoate
Manual Xref Database
78440623 ChemSpider
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