CHEBI:227874 - Engyodontochone B

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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 Engyodontochone B
ChEBI ID CHEBI:227874
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C33H28O12
Net Charge 0
Average Mass 616.575
Monoisotopic Mass 616.15808
InChI InChI=1S/C33H28O12/c1-12-10-32-11-14-9-18(37)23-28(41)24-17(36)7-8-19(38)33(24,31(42)43-3)45-29(23)21(14)20(12)26(39)25(32)27(40)22-15(5-4-6-16(22)35)30(32)44-13(2)34/h4-6,9-10,19-20,30,35,37-38,40-41H,7-8,11H2,1-3H3/t19-,20+,30+,32+,33-/m1/s1
InChIKey BATMJZMIRHWKMR-FWBHXZNKSA-N
SMILES O=C1C2=C(O)C3=C(O)C=CC=C3[C@@H]([C@]24C=C([C@H]1C5=C6O[C@]7(C(C(=O)CC[C@H]7O)=C(C6=C(O)C=C5C4)O)C(=O)OC)C)OC(=O)C
Metabolite of Species Details
Engyodontium (NCBI:txid73873) See: PubMed
ChEBI Ontology
Outgoing Engyodontochone B (CHEBI:227874) is a diterpenoid (CHEBI:23849)
IUPAC Name
methyl (1R,12R,13S,17S,27S)-27-acetyloxy-5,7,12,20,22-pentahydroxy-29-methyl-9,18-dioxo-14-oxaheptacyclo[15.10.2.01,19.03,16.06,15.08,13.021,26]nonacosa-3,5,7,15,19,21(26),22,24,28-nonaene-13-carboxylate