Mrv1652304282205102D 14 14 0 0 1 0 999 V2000 1.4289 0.8250 0.0000 C 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 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 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 -0.7145 2.0625 0.0000 C 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 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 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 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 1 0 0 0 6 9 1 1 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 5 12 1 6 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > NP0057768 > NP-MRD > CC(C)[C@H]1[C@@H](O)C=C(CO)C(=O)[C@@H]1O > InChI=1S/C10H16O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-8,10-12,14H,4H2,1-2H3/t7-,8-,10+/m0/s1 > HPZJQYJGKPNSIZ-OYNCUSHFSA-N > C10H16O4 > 200.234 > 200.104858995 > 4 > 30 > 20.880084173633115 > 1 > 3 > 0 > 1 > (4S,5S,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(propan-2-yl)cyclohex-2-en-1-one > -0.37 > -0.3629625859999995 > -0.47 > 0 > 1 > 0 > 14.39756532769238 > 13.017189561326859 > -2.8212930246558043 > 77.76 > 52.002599999999994 > 2 > 1 > 6.80e+01 g/l > (4S,5S,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-isopropylcyclohex-2-en-1-one > 0 > NP0057768 > [4S-(4alpha,5alpha,6beta)]-4,6-dihydroxy-2-(hydroxymethyl)-5-(1-methylethyl)-2-Cyclohexen-1-one $$$$