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CHEBI:218912 - Simocyclinone D4

ChEBI IDCHEBI:218912
ChEBI NameSimocyclinone D4
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SubmitterMetaboLights
DownloadsMolfile
FormulaC46H43NO18
Net Charge0
Average Mass897.839
Monoisotopic Mass897.24801
SMILESCC(=O)O[C@@H]1[C@@H](C)O[C@@H](c2ccc3c(c2O)C(O)C24OC2(C3=O)C2(O)C(=O)C=C(C)CC2(O)CC4O)C[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)Nc1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C46H43NO18/c1-21-16-31(50)45(60)43(59,19-21)20-32(51)44-41(57)35-27(40(56)46(44,45)65-44)15-14-25(37(35)54)29-18-30(39(22(2)61-29)62-23(3)48)63-34(53)11-9-7-5-4-6-8-10-33(52)47-36-38(55)26-13-12-24(49)17-28(26)64-42(36)58/h4-17,22,29-30,32,39,41,49,51,54-55,57,59-60H,18-20H2,1-3H3,(H,47,52)/b6-4+,7-5+,10-8+,11-9+/t22-,29-,30-,32?,39-,41?,43?,44?,45?,46?/m1/s1
InChIKeyBYRCKZGAZLSMGB-BAPBEFBESA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (12014446)
ChEBI Ontology
Outgoing Relation(s)
Simocyclinone D4 (CHEBI:218912) is a hydroxycoumarin (CHEBI:37912)
IUPAC Name 
[(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-(2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl)oxan-4-yl] (2E,4E,6E,8E)-10-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate
Manual XrefsDatabases
78445609ChemSpider