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CHEBI:218858 - Phomachalasin B

ChEBI IDCHEBI:218858
ChEBI NamePhomachalasin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H46N2O8
Net Charge0
Average Mass658.792
Monoisotopic Mass658.32542
SMILESC=C1[C@@H](C)C2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)/C=C\C2=C(C(=O)CCC[C@@H](C)C/C=C/C3[C@@H]1O)C(OC)C1C(O)C(O)C21C(N)=O
InChIInChI=1S/C38H46N2O8/c1-19-10-8-14-24-31(43)21(3)20(2)29-25(18-22-12-6-5-7-13-22)40-36(47)37(24,29)27(42)17-16-23-28(26(41)15-9-11-19)33(48-4)30-32(44)34(45)38(23,30)35(39)46/h5-8,12-14,16-17,19-20,24-25,29-34,43-45H,3,9-11,15,18H2,1-2,4H3,(H2,39,46)(H,40,47)/b14-8+,17-16-/t19-,20+,24?,25-,29?,30?,31+,32?,33?,34?,37+,38?/m0/s1
InChIKeyQXENAONMUSFVCF-XJUAVTJKSA-N
Species of MetaboliteComponentSourceComments
Boeremia exigua (ncbitaxon:749465) - DOI (10.1016/j.tet.2010.12.058)
ChEBI Ontology
Outgoing Relation(s)
Phomachalasin B (CHEBI:218858) is a isoindoles (CHEBI:24897)
IUPAC Name 
(1R,3Z,16R,18E,21S,23S,25S)-25-benzyl-7,8,21-trihydroxy-10-methoxy-16,23-dimethyl-22-methylidene-2,12,27-trioxo-26-azapentacyclo[18.7.0.01,24.05,11.06,9]heptacosa-3,5(11),18-triene-6-carboxamide
Manual XrefsDatabases
78445361ChemSpider