Ketcher 03031611502D 1 1.00000 0.00000 0 28 31 0 1 0 999 V2000 11.1109 -3.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2498 -3.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9804 -3.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1067 -4.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2540 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3887 -3.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9846 -2.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9335 -3.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1193 -1.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3887 -1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5234 -3.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9375 -1.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5222 -2.6570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2383 -4.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5234 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5705 -3.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5747 -1.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9816 -2.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9722 -5.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9722 -6.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1067 -6.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2413 -5.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2413 -6.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1067 -7.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2413 -8.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3759 -6.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8377 -6.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7032 -6.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 14 2 0 0 0 10 15 2 0 0 0 11 16 1 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 7 9 1 1 0 0 11 15 1 0 0 0 12 13 1 0 0 0 17 18 1 0 0 0 20 19 1 0 0 0 4 19 2 0 0 0 21 20 2 0 0 0 22 4 1 0 0 0 23 21 1 0 0 0 23 22 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 23 26 1 0 0 0 20 27 1 0 0 0 27 28 1 0 0 0 M END > CHEBI:90894 > (-)-5'-desmethylyatein > A butan-4-olide that is (−)-bursehernin bearing an additional hydroxy substituent at position 5 (adjacent to the two methoxy groups). > 3 > 3-demethylyatein; (-)-5'-demethylyatein; (-)-3-desmethylyatein > (R,4R)-4-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]oxolan-2-one > C21H22O7 > 386.396 > 386.13655 > 0 > C([C@@H]1[C@H](COC1=O)CC2=CC=C3OCOC3=C2)C4=CC(=C(C(=C4)O)OC)OC > InChI=1S/C21H22O7/c1-24-19-9-13(7-16(22)20(19)25-2)6-15-14(10-26-21(15)23)5-12-3-4-17-18(8-12)28-11-27-17/h3-4,7-9,14-15,22H,5-6,10-11H2,1-2H3/t14-,15+/m0/s1 > PFCOJAPJHVVASV-LSDHHAIUSA-N > 4886287 > CPD-18755 > 26359402 $$$$