Structure #1 Mrv0541 02241206302D 12 11 0 0 0 0 999 V2000 2.9684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3974 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > M2MDB000580 > M2MDB > OCC(O)C(O)C(=O)CC(O)=O > InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11) > CNLFCQPCBQQMHK-UHFFFAOYSA-N > C6H10O6 > 178.14 > 178.047738052 > 6 > 15.50700924919401 > 1 > 4 > 0 > 0 > 4,5,6-trihydroxy-3-oxohexanoic acid > -2.01 > -1.9272204580000003 > 0.07 > 0 > 0 > -1 > 11.018411911399458 > 3.7494938686116095 > -2.9796952799010628 > 115.06 > 36.2412 > 5 > 1 > 2.09e+02 g/l > 4,5,6-trihydroxy-3-oxohexanoic acid > 0 > ECMDB04047 > 3-Dehydro-2-deoxy-D-gluconate $$$$