Ketcher 07111616202D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
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 28 29  1  1     0  0
M  END
> <ID>
CHEBI:132401

> <NAME>
marmesinin

> <DEFINITION>
A member of the class of psoralens that is (−)-marmesin in which the hydroxy hydrogen is replaced by a β-D-glucosyl residue.

> <STAR>
3

> <SYNONYM>
Ammijin; (S)-2-(1-(beta-D-Glucopyranosyloxy)-1-methylethyl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-one; (-)-Marmesinin; (-)-marmesin beta-D-glucoside

> <IUPAC_NAME>
2-[(2S)-7-oxo-2,3-dihydro-7H-furo[3,2-9][1]benzopyran-2-yl]propan-2-yl beta-D-glucopyranoside

> <FORMULA>
C20H24O9

> <MASS>
408.400

> <MONOISOTOPIC_MASS>
408.14203

> <CHARGE>
0

> <SMILES>
O1[C@@H](CC2=C1C=C3OC(=O)C=CC3=C2)C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)(C)C

> <INCHI>
InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14+,16-,17+,18-,19+/m1/s1

> <INCHIKEY>
HXCGUCZXPFBNRD-NEDVQNLSSA-N

> <CAS_REGISTRY_NUMBER>
495-30-7

> <REAXYS_REGISTRY_NUMBER>
98702

> <CHEMIDPLUS>
495-30-7

> <KNAPSACK_ACCESSION>
C00029680

> <PUBMED_CITATION>
15271422; 23721280; 26247834; 26552172; 26653144; 26975106; 27054911

$$$$