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CHEBI:200815 - (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-phenylpropanoic acid

ChEBI IDCHEBI:200815
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-phenylpropanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H39NO7
Net Charge0
Average Mass549.664
Monoisotopic Mass549.27265
SMILESC[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](Cc1ccccc1)C(=O)O)C3=O
InChIInChI=1S/C32H39NO7/c1-17-10-11-25-30(2,3)27(36)24(35)15-31(25,4)32(17)14-20-23(34)13-19-21(26(20)40-32)16-33(28(19)37)22(29(38)39)12-18-8-6-5-7-9-18/h5-9,13,17,22,24-25,27,34-36H,10-12,14-16H2,1-4H3,(H,38,39)/t17-,22+,24-,25+,27-,31+,32-/m1/s1
InChIKeyWOPJXIFTOLLRRK-DAGQAKDPSA-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-phenylpropanoic acid (CHEBI:200815) is a phenylalanine derivative (CHEBI:25985)
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-phenylpropanoic acid
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