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CHEBI:217629 - 2-[[(5aS,5bS,7S,7aS,11aS,11bS,13aS)-11a-(acetyloxymethyl)-5b,8,8,13a-tetramethyl-3-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-phenanthro[2,1-e][2]benzouran-7-yl]oxymethoxy]acetic acid

ChEBI IDCHEBI:217629
ChEBI Name2-[[(5aS,5bS,7S,7aS,11aS,11bS,13aS)-11a-(acetyloxymethyl)-5b,8,8,13a-tetramethyl-3-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-phenanthro[2,1-e][2]benzouran-7-yl]oxymethoxy]acetic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H44O8
Net Charge0
Average Mass532.674
Monoisotopic Mass532.30362
SMILESCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1[C@@H](OCOCC(=O)O)C[C@]1(C)[C@@H]2CC[C@]2(C)C3=C(CC[C@@H]12)C(=O)OC3
InChIInChI=1S/C30H44O8/c1-18(31)37-16-30-11-6-10-27(2,3)25(30)21(38-17-35-15-24(32)33)13-29(5)22-8-7-19-20(14-36-26(19)34)28(22,4)12-9-23(29)30/h21-23,25H,6-17H2,1-5H3,(H,32,33)/t21-,22+,23-,25-,28+,29-,30-/m0/s1
InChIKeyYZHMCAWTTNDYLH-BZQJNMKMSA-N
Species of MetaboliteComponentSourceComments
Pleurotus ostreatus (ncbitaxon:5322) - PubMed (29625145)
ChEBI Ontology
Outgoing Relation(s)
2-[[(5aS,5bS,7S,7aS,11aS,11bS,13aS)-11a-(acetyloxymethyl)-5b,8,8,13a-tetramethyl-3-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-phenanthro[2,1-e][2]benzouran-7-yl]oxymethoxy]acetic acid (CHEBI:217629) is a scalarane sesterterpenoid (CHEBI:59370)
IUPAC Name 
2-[[(5aS,5bS,7S,7aS,11aS,11bS,13aS)-11a-(acetyloxymethyl)-5b,8,8,13a-tetramethyl-3-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-phenanthro[2,1-e][2]benzouran-7-yl]oxymethoxy]acetic acid