CHEBI:205480 - Nodulisporic acid A

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ChEBI Name Nodulisporic acid A
ChEBI ID CHEBI:205480
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C43H53NO6
Net Charge 0
Average Mass 679.898
Monoisotopic Mass 679.38729
InChI InChI=1S/C43H53NO6/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/h11-12,16,19-20,23,28-29,32-33,35,45-46H,1,13-15,17-18H2,2-10H3,(H,48,49)/b16-11+,22-12+/t23-,28-,29-,32+,33-,35+,41-,42-,43+/m0/s1
InChIKey UNCVXXVJJXJZII-QLETUHIQSA-N
SMILES O=C1C2=C3C(C=4C[C@H]5[C@](C4N3[C@H]1C(=C)C)([C@@]6([C@H]([C@](/C=C/C=C(/C(=O)O)\C)([C@@H](O)CC6)C)CC5)C)C)=CC7=C2[C@@H](O)[C@@H]8C(OC(C=C78)(C)C)(C)C
Metabolite of Species Details
Nodulisporiumspecies (NCBI:txid1897413) See: DOI
ChEBI Ontology
Outgoing Nodulisporic acid A (CHEBI:205480) is a diterpenoid (CHEBI:23849)
IUPAC Name
(2E,4E)-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-methylpenta-2,4-dienoic acid
Manual Xref Database
8922422 ChemSpider
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