6950723 -OEChem-03192407402D 28 27 0 1 0 0 0 0 0999 V2000 7.1962 0.5670 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -0.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -0.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 M CHG 1 1 -1 M END > 6950723 > 1 > 128 > 2 > 0 > 3 > AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCAgAACCAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGISBAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > (3S)-3,5,5-trimethylhexanoate > (3S)-3,5,5-trimethylhexanoate > (3S)-3,5,5-trimethylhexanoate > (3S)-3,5,5-trimethylhexanoate > (3S)-3,5,5-trimethylhexanoate > (3S)-3,5,5-trimethylhexanoate > InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)/p-1/t7-/m1/s1 > OILUAKBAMVLXGF-SSDOTTSWSA-M > 3.4 > 157.122854781 > C9H17O2- > 157.23 > CC(CC(=O)[O-])CC(C)(C)C > C[C@H](CC(=O)[O-])CC(C)(C)C > 40.1 > 157.122854781 > -1 > 11 > 1 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 5 10 5 $$$$