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CHEBI:207554 - Microsporanate E

ChEBI IDCHEBI:207554
ChEBI NameMicrosporanate E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC64H92N2O20
Net Charge0
Average Mass1209.434
Monoisotopic Mass1208.62434
SMILESCOC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6CC[C@@H](O[C@@H]7C[C@@H](O)[C@@H](O)[C@H](C)O7)[C@H](C)O6)[C@@H](OC(C)=O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(O)=C3C(=O)O[C@]4(CC(/C=C/C(C)=O)=C[C@H](O)[C@H]4C=C2C)C3=O)C[C@]1(C)N
InChIInChI=1S/C64H92N2O20/c1-29-14-19-45(82-51-28-62(11,65)57(37(9)80-51)66-61(75)76-13)30(2)23-42-43(69)24-39(16-15-33(5)67)27-64(42)59(73)52(60(74)86-64)58(72)63(12)41(29)18-17-40-53(63)31(3)22-32(4)55(40)85-50-26-47(56(36(8)79-50)81-38(10)68)84-48-21-20-46(34(6)77-48)83-49-25-44(70)54(71)35(7)78-49/h14-18,23-24,31-32,34-37,40-51,53-57,69-72H,19-22,25-28,65H2,1-13H3,(H,66,75)/b16-15+,29-14+,30-23?,58-52?/t31-,32-,34-,35-,36-,37+,40-,41-,42+,43-,44+,45-,46+,47+,48-,49+,50-,51-,53+,54-,55-,56-,57-,62-,63+,64-/m0/s1
InChIKeyVTHFDLGTUPJJPP-ZHQRYQIVSA-N
Species of MetaboliteComponentSourceComments
Micromonospora (ncbitaxon:1873) - PubMed (28489382)
ChEBI Ontology
Outgoing Relation(s)
Microsporanate E (CHEBI:207554) is a sesterterpenoid (CHEBI:26660)
IUPAC Name 
[(2S,3S,4R,6R)-6-[[(1S,5S,6R,9S,11E,13S,16S,17S,18S,20S,21R,22S)-9-[(2R,4S,5R,6R)-4-amino-5-(methoxycarbonylamino)-4,6-dimethyloxan-2-yl]oxy-5,23-dihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-3-[(E)-3-oxobut-1-enyl]-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-3,7,11,14,23-pentaen-17-yl]oxy]-4-[(2S,5R,6S)-5-[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate