Mrv0541 06181412032D          

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 10  7  2  0  0  0  0
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  4  5  2  0  0  0  0
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  5 12  1  0  0  0  0
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 29 30  1  0  0  0  0
  1  2  2  0  0  0  0
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  9 34  1  0  0  0  0
  3  4  1  0  0  0  0
  8 35  1  0  0  0  0
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 35 36  1  0  0  0  0
  7  8  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
> <ID>
CHEBI:32155

> <NAME>
stigmatellin A

> <DEFINITION>
A member of the class of chromones that is isolated from Stigmatella aurantiaca Sg a15.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:45754

> <SYNONYM>
Stigmatellin

> <IUPAC_NAME>
2-[(3S,4S,5S,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trien-1-yl]-8-hydroxy-5,7-dimethoxy-3-methyl-4H-chromen-4-one

> <FORMULA>
C30H42O7

> <MASS>
514.65030

> <MONOISOTOPIC_MASS>
514.29305

> <CHARGE>
0

> <SMILES>
CO[C@@H](\C=C\C=C\C(\C)=C\C)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C

> <INCHI>
InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10+/t19-,21+,22-,29-/m0/s1

> <INCHIKEY>
UZHDGDDPOPDJGM-CVOZLMQJSA-N

> <CAS_REGISTRY_NUMBER>
91682-96-1

> <REAXYS_REGISTRY_NUMBER>
8595371

> <CHEMIDPLUS>
91682-96-1

> <KEGG_COMPOUND_ACCESSION>
C12148

> <KNAPSACK_ACCESSION>
C00018584

> <METACYC_ACCESSION>
CPD0-1686

> <PDBECHEM_ACCESSION>
SMA

> <WIKIPEDIA_ACCESSION>
Stigmatellin

> <PUBMED_CITATION>
10840951; 18701458; 24467536; 2987042; 6429114

$$$$