CHEBI:207682 - Secalonic acid H

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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 Secalonic acid H
ChEBI ID CHEBI:207682
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C32H28O14
Net Charge 0
Average Mass 636.562
Monoisotopic Mass 636.14791
InChI InChI=1S/C32H28O14/c1-11-9-16(34)19(22(24(11)36)30(42)44-3)27(39)20-15(33)7-5-13(25(20)37)14-6-8-18-21(26(14)38)28(40)23-17(35)10-12(2)29(41)32(23,46-18)31(43)45-4/h5-9,12,29,33-34,36-38,40-41H,10H2,1-4H3/t12-,29+,32+/m0/s1
InChIKey ZPWLYPAANXFZTB-NRRMYFFQSA-N
SMILES O=C1C2=C(O)C3=C(O)C(C4=C(O)C(=C(O)C=C4)C(=O)C5=C(C(O)=C(C)C=C5O)C(=O)OC)=CC=C3O[C@@]2(C(=O)OC)[C@H](O)[C@H](C1)C
Metabolite of Species Details
Penicillium oxalicum (NCBI:txid69781) See: DOI
ChEBI Ontology
Outgoing Secalonic acid H (CHEBI:207682) is a diterpenoid (CHEBI:23849)
IUPAC Name
methyl (3S,4R,4aR)-7-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate