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

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ChEBI 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
ChEBI ID CHEBI:217629
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H44O8
Net Charge 0
Average Mass 532.674
Monoisotopic Mass 532.30362
InChI InChI=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
InChIKey YZHMCAWTTNDYLH-BZQJNMKMSA-N
SMILES O=C1OCC2=C1CC[C@@H]3[C@@]2(CC[C@H]4[C@]3(C[C@H](OCOCC(=O)O)[C@@H]5[C@@]4(CCCC5(C)C)COC(=O)C)C)C
Metabolite of Species Details
Pleurotus ostreatus (NCBI:txid5322) See: PubMed
ChEBI Ontology
Outgoing 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