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CHEBI:208377 - (2S)-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-methylbutanoic acid

ChEBI IDCHEBI:208377
ChEBI Name(2S)-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-methylbutanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H39NO7
Net Charge0
Average Mass501.620
Monoisotopic Mass501.27265
SMILESCC(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/C28H39NO7/c1-13(2)21(25(34)35)29-12-17-15(24(29)33)9-18(30)16-10-28(36-22(16)17)14(3)7-8-20-26(4,5)23(32)19(31)11-27(20,28)6/h9,13-14,19-21,23,30-32H,7-8,10-12H2,1-6H3,(H,34,35)/t14-,19-,20+,21+,23-,27+,28-/m1/s1
InChIKeyJJWKFIISZGZPHY-VJKHVDRLSA-N
Species of MetaboliteComponentSourceComments
Stachybotrys (ncbitaxon:74721) - DOI (10.1016/j.tet.2004.01.014)
ChEBI Ontology
Outgoing Relation(s)
(2S)-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-methylbutanoic acid (CHEBI:208377) is a valine derivative (CHEBI:27267)
IUPAC Name 
(2S)-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-methylbutanoic acid
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