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CHEBI:182078 - 2-[(4S,5S,5aS,9aS)-4-methoxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl]pentanedioic acid

ChEBI IDCHEBI:182078
ChEBI Name2-[(4S,5S,5aS,9aS)-4-methoxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl]pentanedioic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H39NO8
Net Charge0
Average Mass529.630
Monoisotopic Mass529.26757
SMILES[H][C@@]12[C@H](OC(=O)/C=C/C=C/C=C/C)[C@@H](OC)C3=C(C(=O)N(C(CCC(=O)O)C(=O)O)C3)[C@@]1(C)CCCC2(C)C
InChIInChI=1S/C29H39NO8/c1-6-7-8-9-10-12-21(33)38-24-23(37-5)18-17-30(19(27(35)36)13-14-20(31)32)26(34)22(18)29(4)16-11-15-28(2,3)25(24)29/h6-10,12,19,23-25H,11,13-17H2,1-5H3,(H,31,32)(H,35,36)/b7-6+,9-8+,12-10+/t19?,23-,24+,25-,29+/m0/s1
InChIKeyFXPWZCUQBSEHTH-QZRFOHQJSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
ChEBI Ontology
Outgoing Relation(s)
2-[(4S,5S,5aS,9aS)-4-methoxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl]pentanedioic acid (CHEBI:182078) is a glutamic acid derivative (CHEBI:24315)
IUPAC Name 
2-[(4S,5S,5aS,9aS)-4-methoxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl]pentanedioic acid
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