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CHEBI:218482 - 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]-4-methylpentanoic acid

ChEBI IDCHEBI:218482
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]-4-methylpentanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H41NO6
Net Charge0
Average Mass499.648
Monoisotopic Mass499.29339
SMILESCC(C)CC(C(=O)O)N1Cc2c(cc(O)c3c2O[C@@]2(C3)[C@@H](C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]32C)C1=O
InChIInChI=1S/C29H41NO6/c1-15(2)11-20(26(34)35)30-14-19-17(25(30)33)12-21(31)18-13-29(36-24(18)19)16(3)7-8-22-27(4,5)23(32)9-10-28(22,29)6/h12,15-16,20,22-23,31-32H,7-11,13-14H2,1-6H3,(H,34,35)/t16-,20?,22+,23-,28+,29-/m0/s1
InChIKeyJDHPPXKJMASBLQ-HTKMKVDHSA-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]-4-methylpentanoic acid (CHEBI:218482) is a leucine derivative (CHEBI:47003)
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]-4-methylpentanoic acid
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