CHEBI:200378 - Spiroxin E

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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 Spiroxin E
ChEBI ID CHEBI:200378
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H10Cl2O8
Net Charge 0
Average Mass 449.190
Monoisotopic Mass 447.97527
InChI InChI=1S/C20H10Cl2O8/c21-4-1-3-9-7(11(4)23)13(25)16-18(28-16)20(9)29-6-2-5(22)12(24)8-10(6)19(3,30-20)17-15(27-17)14(8)26/h1-2,14-18,23-24,26H/t14?,15-,16-,17-,18-,19+,20+/m1/s1
InChIKey IDRAPHOCQAWXLW-YJGJOGHXSA-N
SMILES ClC1=C(O)C2=C3[C@]4(O[C@@]5(OC3=C1)C=6C(=C(O)C(=CC46)Cl)C(=O)[C@@H]7[C@H]5O7)[C@H]8[C@@H](C2O)O8
ChEBI Ontology
Outgoing Spiroxin E (CHEBI:200378) is a dibenzooxazepine (CHEBI:53802)
IUPAC Name
(1S,2R,4R,12S,13R,15S)-8,19-dichloro-5,7,18-trihydroxy-3,11,14,22-tetraoxaoctacyclo[10.9.1.11,6.112,17.02,4.013,15.010,24.021,23]tetracosa-6(24),7,9,17(23),18,20-hexaen-16-one
Manual Xref Database
8247922 ChemSpider
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