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CHEBI:219115 - Samholide I

ChEBI IDCHEBI:219115
ChEBI NameSamholide I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC76H128O18
Net Charge0
Average Mass1329.842
Monoisotopic Mass1328.91007
SMILESCO[C@H]1C[C@H](CC[C@H](C)[C@H](O)[C@H](C)[C@@H]2C[C@H](O)C[C@H](O)[C@H](C)[C@@H](OC)C[C@@H]3CC=C[C@@H](CCC/C=C(C)\C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)C[C@H](O)C[C@H](O)[C@H](C)[C@@H](OC)C[C@@H]4CC=C[C@@H](CCC/C=C(C)\C=C/C(=O)O2)O4)O3)O[C@@H](C)C1
InChIInChI=1S/C76H128O18/c1-47-21-15-17-23-59-25-19-27-61(91-59)45-69(87-13)54(8)68(80)40-58(78)42-72(56(10)76(84)50(4)32-34-64-44-66(86-12)38-52(6)90-64)94-74(82)36-30-48(2)22-16-18-24-60-26-20-28-62(92-60)46-70(88-14)53(7)67(79)39-57(77)41-71(93-73(81)35-29-47)55(9)75(83)49(3)31-33-63-43-65(85-11)37-51(5)89-63/h19-22,25-26,29-30,35-36,49-72,75-80,83-84H,15-18,23-24,27-28,31-34,37-46H2,1-14H3/b35-29-,36-30-,47-21-,48-22-/t49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66+,67-,68-,69-,70-,71-,72-,75-,76-/m0/s1
InChIKeyYBQSARBLARAWIZ-DPTFOECZSA-N
Species of MetaboliteComponentSourceComments
Phormidiumspecies (ncbitaxon:1199) - PubMed (29457979)
ChEBI Ontology
Outgoing Relation(s)
Samholide I (CHEBI:219115) is a macrolide (CHEBI:25106)
IUPAC Name 
(1R,5E,7E,11S,13R,15S,16S,17S,19S,23R,27E,29E,33S,35R,37S,38S,39S,41S)-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-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
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78440625ChemSpider