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CHEBI:202672 - (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]-4-methylpentanoic acid

ChEBI IDCHEBI:202672
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]-4-methylpentanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H41NO7
Net Charge0
Average Mass515.647
Monoisotopic Mass515.28830
SMILESCC(C)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/c1-14(2)9-19(26(35)36)30-13-18-16(25(30)34)10-20(31)17-11-29(37-23(17)18)15(3)7-8-22-27(4,5)24(33)21(32)12-28(22,29)6/h10,14-15,19,21-22,24,31-33H,7-9,11-13H2,1-6H3,(H,35,36)/t15-,19+,21-,22+,24-,28+,29-/m1/s1
InChIKeySMSPTZUKTTULDE-OINGEMJRSA-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]-4-methylpentanoic acid (CHEBI:202672) is a leucine derivative (CHEBI:47003)
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]-4-methylpentanoic acid
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