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CHEBI:216391 - Isoquinocycline B

Default Structure
ChEBI IDCHEBI:216391
ChEBI NameIsoquinocycline B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H32N2O10
Net Charge0
Average Mass616.623
Monoisotopic Mass616.20570
SMILESCC(=O)C1(O)C(O)C[C@H](O[C@@H]2c3cc4c(c(O)c3[C@@H]3C[C@@]2(C)O[C@]32C=C3CCN=C3N2)C(=O)c2cccc(O)c2C4=O)OC1C
InChIInChI=1S/C33H32N2O10/c1-13(36)33(42)14(2)43-22(10-21(33)38)44-29-18-9-17-25(26(39)16-5-4-6-20(37)24(16)27(17)40)28(41)23(18)19-12-31(29,3)45-32(19)11-15-7-8-34-30(15)35-32/h4-6,9,11,14,19,21-22,29,37-38,41-42H,7-8,10,12H2,1-3H3,(H,34,35)/t14?,19-,21?,22-,29+,31+,32+,33?/m0/s1
InChIKeyIWQFYWITNQDEGF-IRPHKIHLSA-N
Species of MetaboliteComponentSourceComments
Kitasatospora aureofaciens (ncbitaxon:1894) - PubMed (4343299)
ChEBI Ontology
Outgoing Relation(s)
Isoquinocycline B (CHEBI:216391) is a quinone (CHEBI:36141)
Isoquinocycline B (CHEBI:216391) is a tetracenes (CHEBI:51270)
IUPAC Name 
(1S,16R,17R,19R)-16-[(2S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,10-dihydroxy-17-methylspiro[18-oxapentacyclo[15.2.1.02,15.04,13.06,11]icosa-2,4(13),6(11),7,9,14-hexaene-19,5'-3,6-dihydro-2H-pyrrolo[2,3-b]pyrrole]-5,12-dione
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78445354ChemSpider