CHEBI:205859 - Simocyclinone D8

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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 Simocyclinone D8
ChEBI ID CHEBI:205859
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C46H42ClNO18
Net Charge 0
Average Mass 932.280
Monoisotopic Mass 931.20904
InChI InChI=1S/C46H42ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,41,50,52,55-56,58,60-61H,17-19H2,1-3H3,(H,48,53)/b6-4+,7-5+,10-8+,11-9+/t21-,27-,28-,30?,38-,41?,43?,44?,45?,46?/m1/s1
InChIKey PLEGMCYXNQPJNV-TYXWGSLYSA-N
SMILES ClC1=C2OC(=O)C(NC(=O)/C=C/C=C/C=C/C=C/C(=O)O[C@H]3[C@H](OC(=O)C)[C@H](O[C@H](C3)C4=C(O)C5=C(C(=O)C67C8(O)C(=O)C=C(C)CC8(O)CC(C7(C5O)O6)O)C=C4)C)=C(C2=CC=C1O)O
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing Simocyclinone D8 (CHEBI:205859) 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-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate
Manual Xref Database
78445593 ChemSpider
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