CHEBI:217958 - Nodulisporic acid D3

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Nodulisporic acid D3
ChEBI ID CHEBI:217958
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C38H47NO4
Net Charge 0
Average Mass 581.797
Monoisotopic Mass 581.35051
InChI InChI=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
InChIKey XCPHFIHPQDNWJO-NHHJTVBZSA-N
SMILES O=C1[C@@](/C=C/C=C(/C(=O)O)\C)([C@H]2[C@]([C@]3(C=4NC=5C=C6C[C@@H]7C(OC(C=C7C6=CC5C4C[C@@H]3CC2)(C)C)(C)C)C)(C)CC1)C
Metabolite of Species Details
Nodulisporiumspecies (NCBI:txid1897413) See: PubMed
ChEBI Ontology
Outgoing 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
Manual Xref Database
9482735 ChemSpider
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