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CHEBI:202340 - Isoquinocycline A

ChEBI IDCHEBI:202340
ChEBI NameIsoquinocycline A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC33H34N2O10
Net Charge0
Average Mass618.639
Monoisotopic Mass618.22135
SMILESCC(O)C1(O)C(O)CC(O[C@@H]2c3cc4c(c(O)c3C3C[C@@]2(C)O[C@]32C=C3CCN=C3N2)C(=O)c2cccc(O)c2C4=O)OC1C
InChIInChI=1S/C33H34N2O10/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/h4-6,9,11,13-14,19,21-22,29,36-38,41-42H,7-8,10,12H2,1-3H3,(H,34,35)/t13?,14?,19?,21?,22?,29-,31-,32-,33?/m1/s1
InChIKeyLHDJGLQULHMCSJ-WGNOBJAYSA-N
Species of MetaboliteComponentSourceComments
Kitasatospora aureofaciens (ncbitaxon:1894) - DOI (10.1021/ja01077a089)
ChEBI Ontology
Outgoing Relation(s)
Isoquinocycline A (CHEBI:202340) is a quinone (CHEBI:36141)
Isoquinocycline A (CHEBI:202340) is a tetracenes (CHEBI:51270)
IUPAC Name 
(16R,17R,19R)-16-[4,5-dihydroxy-5-(1-hydroxyethyl)-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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