CHEBI:211090 - Preubetaomerin I

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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 Preubetaomerin I
ChEBI ID CHEBI:211090
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H14O8
Net Charge 0
Average Mass 394.335
Monoisotopic Mass 394.06887
InChI InChI=1S/C21H14O8/c1-25-13-7-10(23)8-3-2-4-11-15(8)20(13)27-12-6-5-9(22)14-16(12)21(28-11,29-20)19-18(26-19)17(14)24/h2-6,13,18-19,22H,7H2,1H3/t13-,18-,19-,20-,21+/m1/s1
InChIKey NVGIJVUQQFDOAD-HJSZTXSCSA-N
SMILES O=C1C2=C(O)C=CC3=C2[C@@]4(OC=5C=CC=C6C5[C@@](O3)([C@H](OC)CC6=O)O4)[C@H]7[C@@H]1O7
ChEBI Ontology
Outgoing Preubetaomerin I (CHEBI:211090) is a tetralins (CHEBI:36786)
IUPAC Name
(1S,2R,4S,12S,13R)-7-hydroxy-13-methoxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione
Manual Xref Database
8583742 ChemSpider
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