Mrv1533004241523042D 16 16 0 0 0 0 999 V2000 0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8250 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 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 0.7145 1.2375 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 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 0.0000 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 5 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 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 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M CHG 2 2 1 13 -1 M END > NP0251997 > NP-MRD > C[N+](C)(C)CCC1=C(C=C([O-])C=C1)C(O)=O > InChI=1S/C12H17NO3/c1-13(2,3)7-6-9-4-5-10(14)8-11(9)12(15)16/h4-5,8H,6-7H2,1-3H3,(H-,14,15,16) > HTCQNXQVACMNDD-UHFFFAOYSA-N > C12H17NO3 > 223.272 > 223.120843411 > 3 > 33 > 23.96400276936493 > 1 > 1 > 0 > 0 > 3-carboxy-4-[2-(trimethylazaniumyl)ethyl]benzen-1-olate > -1.98 > -2.6050152421384114 > -4.16 > 0 > 1 > 0 > 9.643042725868344 > 3.5396886726716192 > -5.985395197851994 > 60.36 > 85.0567 > 4 > 1 > 1.91e-02 g/l > 3-carboxy-4-[2-(trimethylammonio)ethyl]benzenolate > 0 > NP0251997 > 5-hydroxy-2-[2-(trimethylammonio)ethyl]benzoate $$$$