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CHEBI:199004 - Peniciketal C

ChEBI IDCHEBI:199004
ChEBI NamePeniciketal C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC29H34O9
Net Charge0
Average Mass526.582
Monoisotopic Mass526.22028
SMILESCc1c(O)cc(C[C@]23C[C@H](C[C@H](C)O2)c2c4c(c(O)c(C)c2O3)O[C@@]2(C4)C[C@@H](O)C[C@H](C)O2)c(C=O)c1O
InChIInChI=1S/C29H34O9/c1-13-5-18-9-28(35-13,8-17-7-22(32)15(3)24(33)21(17)12-30)37-26-16(4)25(34)27-20(23(18)26)11-29(38-27)10-19(31)6-14(2)36-29/h7,12-14,18-19,31-34H,5-6,8-11H2,1-4H3/t13-,14-,18-,19-,28-,29+/m0/s1
InChIKeyNUCZGDGTIQYQGH-GBTHESLLSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (24283621)
ChEBI Ontology
Outgoing Relation(s)
Peniciketal C (CHEBI:199004) is a 1-benzopyran (CHEBI:38443)
IUPAC Name 
6-[[(1S,4'S,5S,6'S,12R,14S)-4',8-dihydroxy-6',9,14-trimethylspiro[6,11,13-trioxatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),8-triene-5,2'-oxane]-12-yl]methyl]-2,4-dihydroxy-3-methylbenzaldehyde
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78440764ChemSpider