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CHEBI:207045 - Nodulisporic acid E

ChEBI IDCHEBI:207045
ChEBI NameNodulisporic acid E
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SubmitterMetaboLights
DownloadsMolfile
FormulaC38H53NO3
Net Charge0
Average Mass571.846
Monoisotopic Mass571.40254
SMILESCC(C)=CCc1cc2nc3c(c2cc1CC=C(C)C)C[C@@H]1CC[C@H]2[C@](C)(CC/C=C(\C)C(=O)O)[C@@H](O)CC[C@]2(C)[C@@]31C
InChIInChI=1S/C38H53NO3/c1-23(2)11-13-26-20-29-30-22-28-15-16-32-36(6,18-9-10-25(5)35(41)42)33(40)17-19-37(32,7)38(28,8)34(30)39-31(29)21-27(26)14-12-24(3)4/h10-12,20-21,28,32-33,39-40H,9,13-19,22H2,1-8H3,(H,41,42)/b25-10+/t28-,32-,33-,36-,37-,38+/m0/s1
InChIKeyPXWYOWVPPKWVSA-BCXWQBPRSA-N
Species of MetaboliteComponentSourceComments
Nodulisporiumspecies (ncbitaxon:1897413) - PubMed (15387649)
ChEBI Ontology
Outgoing Relation(s)
Nodulisporic acid E (CHEBI:207045) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(E)-5-[(1S,12S,15R,16S,17S,20S)-17-hydroxy-1,16,20-trimethyl-6,7-bis(3-methylbut-2-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4(9),5,7-tetraen-16-yl]-2-methylpent-2-enoic acid
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