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CHEBI:218488 - 2-[(3S,4aR,7S,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrouro[2,3-e]isoindole]-7'-yl]-3-phenylpropanoic acid

ChEBI IDCHEBI:218488
ChEBI Name2-[(3S,4aR,7S,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrouro[2,3-e]isoindole]-7'-yl]-3-phenylpropanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H39NO6
Net Charge0
Average Mass533.665
Monoisotopic Mass533.27774
SMILESC[C@H]1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN(C(Cc1ccccc1)C(=O)O)C3=O
InChIInChI=1S/C32H39NO6/c1-18-10-11-25-30(2,3)26(35)12-13-31(25,4)32(18)16-21-24(34)15-20-22(27(21)39-32)17-33(28(20)36)23(29(37)38)14-19-8-6-5-7-9-19/h5-9,15,18,23,25-26,34-35H,10-14,16-17H2,1-4H3,(H,37,38)/t18-,23?,25+,26-,31+,32-/m0/s1
InChIKeyMUPAWUGNYWIXIO-MDBQUTEJSA-N
Species of MetaboliteComponentSourceComments
Stachybotrys (ncbitaxon:74721) - PubMed (24694571)
ChEBI Ontology
Outgoing Relation(s)
2-[(3S,4aR,7S,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrouro[2,3-e]isoindole]-7'-yl]-3-phenylpropanoic acid (CHEBI:218488) is a phenylalanine derivative (CHEBI:25985)
IUPAC Name 
2-[(3S,4aR,7S,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrouro[2,3-e]isoindole]-7'-yl]-3-phenylpropanoic acid
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