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CHEBI:198739 - Nodulisporic acid D1

ChEBI IDCHEBI:198739
ChEBI NameNodulisporic acid D1
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SubmitterMetaboLights
DownloadsMolfile
FormulaC38H49NO5
Net Charge0
Average Mass599.812
Monoisotopic Mass599.36107
SMILESC/C(=C\[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4Cc5c(nc6cc7c(cc56)C5=CC(C)(C)OC(C)(C)[C@H]5C7)[C@]4(C)[C@@]3(C)CC[C@]2(O)O1)C(=O)O
InChIInChI=1S/C38H49NO5/c1-20(32(40)41)13-23-18-36(7)30-10-9-22-16-26-25-17-24-21(14-28-27(24)19-33(2,3)44-34(28,4)5)15-29(25)39-31(26)37(22,8)35(30,6)11-12-38(36,42)43-23/h13,15,17,19,22-23,28,30,39,42H,9-12,14,16,18H2,1-8H3,(H,40,41)/b20-13+/t22-,23+,28-,30+,35-,36-,37+,38-/m0/s1
InChIKeyNEINCGYMLGLOMN-GXZGSLQHSA-N
Species of MetaboliteComponentSourceComments
Nodulisporiumspecies (ncbitaxon:1897413) - PubMed (15387649)
ChEBI Ontology
Outgoing Relation(s)
Nodulisporic acid D1 (CHEBI:198739) is a naphthofuran (CHEBI:39270)
IUPAC Name 
(E)-3-[(2S,3S,6S,8S,10S,11R,14S,25S)-6-hydroxy-2,3,10,22,22,24,24-heptamethyl-7,23-dioxa-30-azaoctacyclo[14.14.0.02,14.03,11.06,10.017,29.019,27.020,25]triaconta-1(16),17(29),18,20,27-pentaen-8-yl]-2-methylprop-2-enoic acid
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