CHEBI:207465 - Neomacrophorin X

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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 Neomacrophorin X
ChEBI ID CHEBI:207465
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H40O9
Net Charge 0
Average Mass 628.718
Monoisotopic Mass 628.26723
InChI InChI=1S/C37H40O9/c1-16-12-18-26(23(39)13-16)33(46)37-15-20-27(36(37,31(18)44)11-8-22(38)32(37)45)28(41)19(29(42)30(20)43)14-21-17(2)6-7-24-34(3,4)25(40)9-10-35(21,24)5/h8,11-13,21-22,24-25,32,38-41,45H,2,6-7,9-10,14-15H2,1,3-5H3/t21-,22+,24-,25+,32-,35+,36-,37+/m0/s1
InChIKey SVRNHNGOEMOBSK-ZICMRHECSA-N
SMILES O=C1C(=O)C2=C([C@]34C(=O)C=5C=C(C)C=C(C5C([C@@]4(C2)[C@@H](O)[C@H](O)C=C3)=O)O)C(=C1C[C@H]6C(=C)CC[C@@H]7[C@@]6(CC[C@H](C7(C)C)O)C)O
Metabolite of Species Details
Trichodermaspecies 1212-03 (NCBI:txid1421414) See: PubMed
ChEBI Ontology
Outgoing Neomacrophorin X (CHEBI:207465) is a hydroxyanthraquinones (CHEBI:37485)
IUPAC Name
(1R,10R,18R,19R)-13-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4,12,18,19-tetrahydroxy-6-methylpentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3(8),4,6,11(16),12,20-hexaene-2,9,14,15-tetrone