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CHEBI:207059 - Nodulisporic acid A4

ChEBI IDCHEBI:207059
ChEBI NameNodulisporic acid A4
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H55NO6
Net Charge0
Average Mass681.914
Monoisotopic Mass681.40294
SMILESC=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)[C@@H](CC[C@H]2[C@](C)(CC/C=C(\C)C(=O)O)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O
InChIInChI=1S/C43H55NO6/c1-21(2)33-36(47)31-30-24(27-20-39(4,5)50-40(6,7)32(27)35(30)46)19-25-26-18-23-13-14-28-41(8,16-11-12-22(3)38(48)49)29(45)15-17-42(28,9)43(23,10)37(26)44(33)34(25)31/h12,19-20,23,28-29,32-33,35,45-46H,1,11,13-18H2,2-10H3,(H,48,49)/b22-12+/t23-,28-,29-,32+,33-,35+,41-,42-,43+/m0/s1
InChIKeyRQRLQCQHVHFUJZ-QGLQQYJRSA-N
Species of MetaboliteComponentSourceComments
Nodulisporiumspecies (ncbitaxon:1897413) - PubMed (15387649)
ChEBI Ontology
Outgoing Relation(s)
Nodulisporic acid A4 (CHEBI:207059) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpent-2-enoic acid
Manual XrefsDatabases
9344991ChemSpider