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CHEBI:217958 - Nodulisporic acid D3

ChEBI IDCHEBI:217958
ChEBI NameNodulisporic acid D3
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SubmitterMetaboLights
DownloadsMolfile
FormulaC38H47NO4
Net Charge0
Average Mass581.797
Monoisotopic Mass581.35051
SMILESC/C(=C\C=C\[C@]1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c(nc4cc5c(cc34)C3=CC(C)(C)OC(C)(C)[C@H]3C5)[C@@]12C)C(=O)O
InChIInChI=1S/C38H47NO4/c1-21(33(41)42)10-9-14-36(6)30-12-11-23-18-26-25-19-24-22(16-28-27(24)20-34(2,3)43-35(28,4)5)17-29(25)39-32(26)38(23,8)37(30,7)15-13-31(36)40/h9-10,14,17,19-20,23,28,30,39H,11-13,15-16,18H2,1-8H3,(H,41,42)/b14-9+,21-10+/t23-,28-,30-,36-,37-,38+/m0/s1
InChIKeyXCPHFIHPQDNWJO-NHHJTVBZSA-N
Species of MetaboliteComponentSourceComments
Nodulisporiumspecies (ncbitaxon:1897413) - PubMed (15387649)
ChEBI Ontology
Outgoing Relation(s)
Nodulisporic acid D3 (CHEBI:217958) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(2E,4E)-5-[(10S,17S,18S,22S,23R,26S)-7,7,9,9,17,18,22-heptamethyl-21-oxo-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2(14),3,5,12-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid
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9482735ChemSpider