CHEBI:210542 - 6,6'-oxybis(1,3,8-trihydroxy-2-((S)-1-hydroxyhexyl)anthracene-9,10-dione)

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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 6,6'-oxybis(1,3,8-trihydroxy-2-((S)-1-hydroxyhexyl)anthracene-9,10-dione)
ChEBI ID CHEBI:210542
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H38O13
Net Charge 0
Average Mass 726.731
Monoisotopic Mass 726.23124
InChI InChI=1S/C40H38O13/c1-3-5-7-9-23(41)33-27(45)15-21-31(39(33)51)37(49)29-19(35(21)47)11-17(13-25(29)43)53-18-12-20-30(26(44)14-18)38(50)32-22(36(20)48)16-28(46)34(40(32)52)24(42)10-8-6-4-2/h11-16,23-24,41-46,51-52H,3-10H2,1-2H3/t23-,24-/m0/s1
InChIKey IBUCESIIJVZXSR-ZEQRLZLVSA-N
SMILES O=C1C2=C(O)C(=C(O)C=C2C(=O)C=3C1=C(O)C=C(OC4=CC(O)=C5C(=O)C=6C(O)=C([C@@H](O)CCCCC)C(=CC6C(C5=C4)=O)O)C3)[C@@H](O)CCCCC
Metabolite of Species Details
Aspergillusspecies (NCBI:txid5065) See: PubMed
ChEBI Ontology
Outgoing 6,6'-oxybis(1,3,8-trihydroxy-2-((S)-1-hydroxyhexyl)anthracene-9,10-dione) (CHEBI:210542) is a hydroxyanthraquinones (CHEBI:37485)
IUPAC Name
1,3,8-trihydroxy-2-[(1S)-1-hydroxyhexyl]-6-[4,5,7-trihydroxy-6-[(1S)-1-hydroxyhexyl]-9,10-dioxoanthracen-2-yl]oxyanthracene-9,10-dione
Manual Xref Database
71117683 ChemSpider
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