Mrv1652309042201232D 14 14 0 0 0 0 999 V2000 0.9626 2.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 1.8695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > NP0184299 > NP-MRD > CCC1(O)C(O)C=C(C=C1O)C(O)=O > InChI=1S/C9H12O5/c1-2-9(14)6(10)3-5(8(12)13)4-7(9)11/h3-4,6,10-11,14H,2H2,1H3,(H,12,13) > CVBUORIIECEHBO-UHFFFAOYSA-N > C9H12O5 > 200.19 > 200.068473486 > 5 > 26 > 19.105913096358584 > 1 > 4 > 0 > 0 > 4-ethyl-3,4,5-trihydroxycyclohexa-1,5-diene-1-carboxylic acid > -0.6389325023333334 > 0 > 1 > -2 > 6.91968702908392 > 4.174425409702662 > -3.499393033739377 > 97.99000000000001 > 49.6159 > 2 > 1 > 4-ethyl-3,4,5-trihydroxycyclohexa-1,5-diene-1-carboxylic acid > 0 > NP0184299 > 4-ethyl-3,4,5-trihydroxycyclohexa-1,5-diene-1-carboxylic acid $$$$