Mol:Test
From Metabolomics.JP
GSG1024.cdx
ChemDraw07080910372D
119 90 0 0 0 0 0 0 0 0999 V2000
-8.0114 9.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7574 8.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9949 8.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8145 8.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0395 9.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8312 9.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7574 8.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9949 7.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8145 7.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8145 8.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0395 9.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0395 8.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9949 8.9077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7574 9.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0114 10.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2970 10.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8504 9.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7906 9.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7309 9.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6712 9.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6114 9.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5517 9.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6754 8.7247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7309 8.7019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7309 7.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9059 7.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 7.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 7.2827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3127 7.8770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5081 9.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9387 8.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7633 8.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1939 8.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0186 8.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4492 7.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2739 7.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7045 6.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5291 6.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9597 6.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7844 6.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2150 5.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0397 5.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4703 4.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6945 7.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2821 7.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8696 6.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4571 5.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0447 5.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3678 4.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7803 3.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 2.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6052 2.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0177 1.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4301 0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8426 0.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2551 -0.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6675 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0800 -2.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4925 -2.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9049 -3.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3174 -4.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7299 -4.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1423 -5.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5548 -6.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9673 -7.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3797 -7.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7922 -8.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2047 -9.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6171 -9.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0296 -10.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2519 -2.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8395 -1.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6644 -2.7516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4270 -0.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0769 -3.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5375 -2.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1250 -1.7352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 -3.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7126 -1.0208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3624 -3.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8231 -2.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4106 -2.1477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2356 -3.5765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0018 -1.4333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6480 -4.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0145 0.1061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4893 -4.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3001 -0.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7749 -4.5929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1087 -3.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3038 -2.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5211 -3.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7163 -1.8457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9336 -4.7034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4143 -0.7189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0605 -5.0053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3782 9.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7522 9.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1496 9.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0296 6.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4322 6.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6919 6.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 6.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6327 6.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 7.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4894 6.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0052 5.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1847 6.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7006 5.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4348 6.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0223 5.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1974 5.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8192 6.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4068 5.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5818 5.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1694 5.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6556 5.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0681 4.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8930 4.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 1
3 4 1 1
5 4 1 1
5 6 1 0
1 6 1 0
7 2 1 0
8 3 1 0
4 9 1 0
4 10 1 0
5 11 1 0
5 12 1 0
3 13 1 0
14 2 1 0
1 15 1 0
15 16 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
20 23 1 0
24 19 1 0
24 25 1 0
25 26 1 0
27 28 1 0
25 29 2 0
22 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
26 44 1 0
27 44 1 0
44 45 2 0
45 46 2 0
46 47 2 0
47 48 2 0
48 49 2 0
49 50 2 0
50 51 2 0
51 52 2 0
52 53 2 0
53 54 2 0
54 55 2 0
55 56 2 0
56 57 2 0
57 58 2 0
58 59 2 0
59 60 2 0
60 61 2 0
61 62 2 0
62 63 2 0
63 64 2 0
64 65 2 0
65 66 2 0
66 67 2 0
67 68 2 0
68 69 2 0
69 70 2 0
97 98 1 0
98 99 1 0
103104 2 0
103105 1 0
100106 1 0
101109 1 0
106107 1 0
107108 1 0
108109 1 0
101110 2 0
102112 2 0
110111 1 0
111112 1 0
102113 1 0
103119 1 0
113114 1 0
114115 1 0
115116 1 0
116117 1 0
117118 1 0
118119 1 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 15 16
M SBL 1 1 15
M SMT 1 CH2OH
M SBV 1 15 0.0000 -0.7148
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 14 30 31 32 33 34 35 36 37 38 39 40 41 42 43
M SBL 2 1 28
M SMT 2 [CH2]14
M SBV 2 28 -1.0597 -0.0271
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 15 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58
M SAL 3 15 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73
M SAL 3 15 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88
M SAL 3 8 89 90 91 92 93 94 95 96
M SBL 3 2 42 43
M SMT 3 C27H54
M SBV 3 42 -1.2114 0.0000
M SBV 3 43 1.7455 0.0291
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 4 106 107 108 109
M SBL 4 2 74 75
M SMT 4 (CH2)4
M SBV 4 74 -0.5403 -0.0562
M SBV 4 75 0.2684 1.1944
M STY 1 5 SUP
M SLB 1 5 5
M SAL 5 3 110 111 112
M SBL 5 2 79 80
M SMT 5 CHCH2CH
M SBV 5 79 -0.9974 0.0000
M SBV 5 80 1.5055 0.7144
M STY 1 6 SUP
M SLB 1 6 6
M SAL 6 7 113 114 115 116 117 118 119
M SBL 6 2 83 84
M SMT 6 (CH2)7
M SBV 6 83 -0.8727 0.0000
M SBV 6 84 -1.8421 2.1432
S SKP 5
ID Test
FORMULA C83H137NO9
EXACTMASS 1292.0293349869999
AVERAGEMASS 1292.97722
SMILES CCCCCCCCCCCCCCC=CC(O)C(CC)NC(CC(=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C)CO)=O
M END
