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CHEBI:168071 - Perulactone

ChEBI IDCHEBI:168071
ChEBI NamePerulactone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H46O7
Net Charge0
Average Mass518.691
Monoisotopic Mass518.32435
SMILESCC(=O)OC1CC(O)CC2=CCC3C4CCC(C(C)(O)C(O)CC5COC(=O)C5C)C4(C)CCC3C21C
InChIInChI=1S/C30H46O7/c1-16-18(15-36-27(16)34)12-25(33)30(5,35)24-9-8-22-21-7-6-19-13-20(32)14-26(37-17(2)31)29(19,4)23(21)10-11-28(22,24)3/h6,16,18,20-26,32-33,35H,7-15H2,1-5H3
InChIKeyODRFODNLKCBNIK-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Perulactone (CHEBI:168071) is a bile acid (CHEBI:3098)
IUPAC Name 
[17-[2,3-dihydroxy-4-(4-methyl-5-oxooxolan-3-yl)butan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
Manual XrefsDatabases
383491ChemSpider
HMDB0034392HMDB