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CHEBI:205023 - (2S,3S)-2-[(2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-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-methylpentanoic acid

ChEBI IDCHEBI:205023
ChEBI Name(2S,3S)-2-[(2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-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-methylpentanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H41NO7
Net Charge0
Average Mass515.647
Monoisotopic Mass515.28830
SMILESCC[C@H](C)[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O
InChIInChI=1S/C29H41NO7/c1-7-14(2)22(26(35)36)30-13-18-16(25(30)34)10-19(31)17-11-29(37-23(17)18)15(3)8-9-21-27(4,5)24(33)20(32)12-28(21,29)6/h10,14-15,20-22,24,31-33H,7-9,11-13H2,1-6H3,(H,35,36)/t14-,15+,20+,21-,22-,24+,28-,29+/m0/s1
InChIKeyIJYTXOHZOXDJGZ-VFYNXYKSSA-N
Species of MetaboliteComponentSourceComments
Stachybotrys (ncbitaxon:74721) - DOI (10.1016/j.tet.2004.01.014)
ChEBI Ontology
Outgoing Relation(s)
(2S,3S)-2-[(2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-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-methylpentanoic acid (CHEBI:205023) is a isoleucine derivative (CHEBI:24899)
IUPAC Name 
(2S,3S)-2-[(2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-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-methylpentanoic acid
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