CDK 1028232201 19 20 0 0 0 0 0 0 0 0999 V2000 1.4290 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1435 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1435 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1435 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 -2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 5 1 1 0 0 0 6 8 1 0 0 0 0 9 7 1 0 0 0 0 10 7 1 0 0 0 0 11 9 1 0 0 0 0 10 12 1 6 0 0 0 10 13 1 0 0 0 0 11 14 1 6 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 16 19 1 0 0 0 0 9 8 1 1 0 0 0 13 15 1 0 0 0 0 M END > CHEBI:198895 > Xylaric acid A > 2 > (4aS,5R,8S,8aR)-8-hydroxy-8-(hydroxymethyl)-5-propan-2-yl-2,4a,5,6,7,8a-hexahydrochromene-3-carboxylic acid > C14H22O5 > 270.325 > 270.14672 > 0 > O=C(O)C1=C[C@H]2[C@H]([C@](O)(CC[C@@H]2C(C)C)CO)OC1 > InChI=1S/C14H22O5/c1-8(2)10-3-4-14(18,7-15)12-11(10)5-9(6-19-12)13(16)17/h5,8,10-12,15,18H,3-4,6-7H2,1-2H3,(H,16,17)/t10-,11-,12-,14+/m1/s1 > PIOOXQKLTYQUAP-BYNQJWBRSA-N $$$$