Met007144: Apigenosylide A

Metabolite Information

Name

Apigenosylide A

IUPAC Name

(5'R,9S,10R)-10-decyl-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-5'-methylspiro[10H-pyrano[2,3-f][1,2]benzodioxine-9,3'-oxolane]-2',4,4'-trione

Molecular Formula

C43H54O18

Molecular Weight

858.9

Exact Mass

858.3310149

SMILES

CCCCCCCCCCC1C2=C3C(=C(C(=C2OOC14C(=O)C(OC4=O)C)C5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)C)O)O)O)O)C(=O)C=C(O3)C7=CC=C(C=C7)O

InChIKey

XEPGKURRHCDADR-YYYSQNGMSA-N

InChI

InChI=1S/C43H54O18/c1-4-5-6-7-8-9-10-11-12-23-27-36-28(24(46)17-25(57-36)21-13-15-22(45)16-14-21)32(49)29(37(27)60-61-43(23)40(53)20(3)56-42(43)54)38-39(34(51)31(48)26(18-44)58-38)59-41-35(52)33(50)30(47)19(2)55-41/h13-17,19-20,23,26,30-31,33-35,38-39,41,44-45,47-52H,4-12,18H2,1-3H3/t19-,20+,23+,26+,30-,31+,33+,34-,35+,38-,39+,41-,43-/m0/s1