Mol:FL7AACGL0131
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
90 98 0 0 0 0 0 0 0 0999 V2000
2.2066 -0.3983 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4921 0.0142 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4921 0.8392 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7777 -0.3983 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2066 1.2517 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7777 1.2517 -2.5960 O 0 3 0 0 0 5 0 0 0 0 0 0
0.0631 0.0142 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2066 2.0767 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9210 0.8392 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0631 0.8392 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 -0.4268 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9210 2.4892 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6356 1.2517 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 1.2803 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4219 -0.0030 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6648 -1.2519 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6356 2.0767 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9210 3.3142 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4219 0.8565 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3500 2.4892 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1348 1.2717 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0208 0.4749 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7337 0.8902 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7304 1.7152 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4497 0.4804 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4433 2.1304 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4402 2.9554 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1530 3.3706 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7241 3.3651 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1499 4.1956 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7210 4.1901 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4338 4.6054 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8628 4.6109 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4306 5.4304 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9935 2.6887 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1373 3.3072 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2722 3.8898 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8859 3.2205 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6287 3.4328 2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3764 3.2205 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7629 3.8898 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0198 3.6774 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5113 3.8711 2.1664 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3258 4.2074 2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5568 3.6770 2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8438 2.5318 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4471 1.0299 1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5820 1.6124 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1956 0.9432 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9385 1.1555 -0.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6861 0.9432 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0727 1.6124 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3296 1.4001 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6005 1.7599 0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6355 1.9300 -0.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8665 1.3997 -0.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6484 -3.4106 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3628 -2.9981 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1537 -2.2000 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3628 -1.4068 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6484 -1.8192 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8574 -2.6173 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0408 -1.5765 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0083 -3.2679 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3628 -3.8231 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2919 -2.8422 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6344 -2.1566 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3947 -4.6053 -2.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8388 -2.7310 -2.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0661 -2.7311 -2.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6214 -3.2682 -2.1664 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8113 -4.0219 -2.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5842 -4.0220 -2.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0288 -3.4846 -2.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7516 -2.0041 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6407 -3.4846 -2.1664 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1672 -4.8795 -2.1664 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3947 -5.4304 -2.1664 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5759 -1.6616 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2904 -2.0741 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5759 -0.8366 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0048 -1.6616 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7194 -2.0741 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7194 -2.8991 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4338 -1.6616 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4338 -3.3116 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1483 -2.0741 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1483 -2.8991 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4338 -4.1366 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8628 -3.3116 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 0
3 5 1 0
3 6 2 0
4 7 1 0
5 8 1 0
5 9 2 0
6 10 1 0
7 10 2 0
7 11 1 0
8 12 2 0
9 13 1 0
10 14 1 0
11 15 2 0
11 16 1 0
12 17 1 0
12 18 1 0
13 17 2 0
14 19 2 0
15 19 1 0
17 20 1 0
19 21 1 0
22 23 1 0
23 24 1 0
23 25 2 0
24 26 2 0
26 27 1 0
27 28 1 0
27 29 2 0
28 30 2 0
29 31 1 0
30 32 1 0
30 33 1 0
31 32 2 0
32 34 1 0
37 38 1 0
38 39 1 1
39 40 1 1
41 40 1 1
41 42 1 0
42 37 1 0
37 43 1 0
42 44 1 0
40 36 1 0
41 45 1 0
35 36 1 0
36 46 2 0
18 38 1 0
48 49 1 0
49 50 1 1
50 51 1 1
52 51 1 1
52 53 1 0
53 48 1 0
48 54 1 0
53 55 1 0
51 47 1 0
52 56 1 0
21 49 1 0
22 47 1 0
57 58 1 1
59 58 1 1
60 59 1 1
60 61 1 0
61 62 1 0
62 57 1 0
59 63 1 0
57 64 1 0
58 65 1 0
62 66 1 0
66 67 1 0
69 70 1 0
70 71 1 1
71 72 1 1
73 72 1 1
73 74 1 0
74 69 1 0
69 75 1 0
74 76 1 0
73 77 1 0
72 68 1 0
68 78 1 0
63 70 1 0
79 80 1 0
79 81 2 0
80 82 2 0
82 83 1 0
83 84 1 0
83 85 2 0
84 86 2 0
85 87 1 0
86 88 1 0
86 89 1 0
87 88 2 0
88 90 1 0
75 79 1 0
1 60 1 0
M CHG 1 6 1
S SKP 9
AUTODRAW FALSE
ID FL7AACGL0131
KNApSAcK_ID
NAME APA-3
CAS_RN 538334-84-8
FORMULA C57H61O33
EXACTMASS 1273.309509478
AVERAGEMASS 1274.0744399999999
SMILES C(C1O)(O)C(O)C(COC(C=Cc(c9)ccc(O)c(O)9)=O)OC1Oc(c8)cc(c(c78)cc(c([o+1]7)c(c5)ccc(O)c5OC(C(O)6)OC(C(O)C6O)C(O)=O)OC(C(OC(C(OC(C=Cc(c4)ccc(O)c4O)=O)3)OC(C(O)C(O)3)CO)2)OC(CO)C(O)C(O)2)O
M END
