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CHEBI:211925 - Spirohexaline

ChEBI IDCHEBI:211925
ChEBI NameSpirohexaline
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H32O10
Net Charge0
Average Mass564.587
Monoisotopic Mass564.19955
SMILESCOc1cc(O)c2c(O)c3c(c4c2c1[C@]1(C4)C(C)=CCCC1(C)C)[C@@H](O)[C@]1(O)CC(=O)C(C(C)=O)=C(O)[C@]1(O)C3=O
InChIInChI=1S/C31H32O10/c1-12-7-6-8-28(3,4)29(12)10-14-19-21(15(33)9-17(41-5)23(19)29)24(35)22-20(14)25(36)30(39)11-16(34)18(13(2)32)26(37)31(30,40)27(22)38/h7,9,25,33,35-37,39-40H,6,8,10-11H2,1-5H3/t25-,29+,30-,31+/m1/s1
InChIKeyLZGNKLBILFFKJA-YXQCUUTOSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (23168407)
ChEBI Ontology
Outgoing Relation(s)
Spirohexaline (CHEBI:211925) is a naphthols (CHEBI:25392)
IUPAC Name 
(3'R,4'R,6S,9'R)-7'-acetyl-3',4',8',9',12',14'-hexahydroxy-16'-methoxy-1,5,5-trimethylspiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-6',10'-dione