CHEBI:192405 - alterporriol 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 alterporriol E
ChEBI ID CHEBI:192405
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H30O16
Net Charge 0
Average Mass 670.576
Monoisotopic Mass 670.15338
InChI InChI=1S/C32H30O16/c1-31(45)27(41)19-17(25(39)29(31)43)21(35)11-7(33)5-9(47-3)13(15(11)23(19)37)14-10(48-4)6-8(34)12-16(14)24(38)20-18(22(12)36)26(40)30(44)32(2,46)28(20)42/h5-6,25-30,33-34,39-46H,1-4H3/t25-,26-,27+,28+,29+,30+,31-,32-/m0/s1
InChIKey IXBPWSPJMNOFJJ-KNEUHGCLSA-N
SMILES O[C@@]1([C@H](O)[C@@H](O)C2=C([C@H]1O)C(=O)C3=C(C2=O)C(O)=CC(OC)=C3C=4C=5C(=O)C=6[C@@H](O)[C@](O)([C@H](O)[C@@H](O)C6C(=O)C5C(O)=CC4OC)C)C
Metabolite of Species Details
Pinus radiata (NCBI:txid3347) Found in leaf (BTO:0000713). See: MetaboLights Study
ChEBI Ontology
Outgoing alterporriol E (CHEBI:192405) is a hydroxyanthraquinones (CHEBI:37485)
IUPAC Name
(1S,2R,3S,4R)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-5-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]-2,4-dihydro-1H-anthracene-9,10-dione
Manual Xref Database
169379 ChemSpider
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Registry Number Type Source
119644-07-4 CAS Registry Number ChemIDplus