CHEBI:202340 - Isoquinocycline A

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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 Isoquinocycline A
ChEBI ID CHEBI:202340
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C33H34N2O10
Net Charge 0
Average Mass 618.639
Monoisotopic Mass 618.22135
InChI InChI=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
InChIKey LHDJGLQULHMCSJ-WGNOBJAYSA-N
SMILES O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C4[C@@H](OC5OC(C(O)(C(O)C)C(C5)O)C)[C@@]6(O[C@]7(C(C4=C3O)C6)NC8=NCCC8=C7)C
Metabolite of Species Details
Kitasatospora aureofaciens (NCBI:txid1894) See: DOI
ChEBI Ontology
Outgoing 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
Manual Xref Database
78445757 ChemSpider
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