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CHEBI:217707 - Lithocaldehyde A

ChEBI IDCHEBI:217707
ChEBI NameLithocaldehyde A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC25H28O5
Net Charge0
Average Mass408.494
Monoisotopic Mass408.19367
SMILESCc1cc2c(c3c1C(C)(C)[C@@H]1Cc4ccc(O)c(C=O)c4[C@H]31)O[C@H](C(C)(C)O)CO2
InChIInChI=1S/C25H28O5/c1-12-8-17-23(30-18(11-29-17)25(4,5)28)21-20-15(24(2,3)22(12)21)9-13-6-7-16(27)14(10-26)19(13)20/h6-8,10,15,18,20,27-28H,9,11H2,1-5H3/t15-,18+,20-/m1/s1
InChIKeyNMTGECQOKDXWRX-MOXGXCLJSA-N
Species of MetaboliteComponentSourceComments
Phomopsis (ncbitaxon:34399) - PubMed (32940323)
ChEBI Ontology
Outgoing Relation(s)
Lithocaldehyde A (CHEBI:217707) is a benzodioxine (CHEBI:64096)
IUPAC Name 
(2R,10R,18S)-5-hydroxy-18-(2-hydroxypropan-2-yl)-11,11,13-trimethyl-16,19-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),3(8),4,6,13,15(20)-hexaene-4-carbaldehyde
Manual XrefsDatabases
92169430ChemSpider