CHEBI:189213 - Amichalasine A

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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 Amichalasine A
ChEBI ID CHEBI:189213
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C57H72N2O12
Net Charge 0
Average Mass 977.205
Monoisotopic Mass 976.50853
InChI InChI=1S/C57H72N2O12/c1-22(2)16-33-39-28(9)26(7)20-31-18-25(6)13-15-36(61)45-38-37(48(64)53(31,39)51(66)58-33)46-41-30(11)47(63)56(68)42-43(55(41,50(38)70-46)57(56,69)71-45)49(65)54-32(19-24(5)12-14-35(60)44(42)62)21-27(8)29(10)40(54)34(17-23(3)4)59-52(54)67/h18-23,28-29,31-34,36-40,42-43,45-46,50,61,68-69H,12-17H2,1-11H3,(H,58,66)(H,59,67)
InChIKey YHVSVLSBXJTENI-UHFFFAOYSA-N
SMILES O1C2C34C5(OC6C2C(C1C3=C(C(=O)C5(O)C7C4C(=O)C89C(C(NC8=O)CC(C)C)C(C(=CC9C=C(CCC(=O)C7=O)C)C)C)C)C(=O)C%10%11C(C(NC%10=O)CC(C)C)C(C(=CC%11C=C(CCC6O)C)C)C)O
Metabolite of Species Details
Arabidopsis thaliana (NCBI:txid3702) Found in leaf (BTO:0000713). See: MetaboLights Study
Aspergillus (NCBI:txid5052) See: PubMed
ChEBI Ontology
Outgoing Amichalasine A (CHEBI:189213) is a triterpenoid (CHEBI:36615)
IUPAC Name
(1R,2S,4S,5R,10S,13S,14R,15S,18S,20S,21S,22R,24S,28S,29S,36S,39S,40R,41S,44S,46S)-2,5,28-trihydroxy-8,12,13,26,34,38,39-heptamethyl-15,41-bis(2-methylpropyl)-3,23-dioxa-16,42-diazaundecacyclo[23.21.0.01,22.02,28.04,21.010,18.014,18.020,24.029,46.036,44.040,44]hexatetraconta-8,11,25,34,37-pentaene-17,19,27,30,31,43,45-heptone