Mol:FL7AAAGL0032
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
51 55 0 0 0 0 0 0 0 0999 V2000
-1.9245 0.9435 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9245 0.3012 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3682 -0.0200 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8119 0.3012 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8119 0.9435 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3682 1.2647 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2556 -0.0200 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3007 0.3012 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3007 0.9435 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2556 1.2647 -0.0774 O 0 3 0 0 0 0 0 0 0 0 0 0
0.8568 1.2646 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4238 0.9372 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 1.2646 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 1.9193 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4238 2.2466 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8568 1.9193 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4806 1.2646 -0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5576 2.2465 -0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3682 -0.6621 -0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7520 -0.4804 -0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0004 1.2503 0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6129 1.8802 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9070 2.3796 -0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9314 1.8802 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9541 -0.2353 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6100 -0.6896 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1145 -0.4969 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6363 -0.4917 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9838 -0.1442 -0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4900 -0.3259 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3389 -0.4575 -0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1464 -0.7157 -0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8306 -0.9735 -0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0269 0.2110 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9567 -0.3051 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6559 -0.8261 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2344 -0.6608 -0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8164 -0.8261 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1172 -0.3051 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5387 -0.4704 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3980 -0.4548 -0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7769 -0.0578 -0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5513 -0.5557 -0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3679 -0.8261 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7678 -1.5186 -0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7678 -2.0265 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1562 -2.3796 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5779 -2.0456 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5779 -1.5505 -0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0882 -2.3284 -0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3389 -2.3562 -0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
4 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 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
20 8 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
25 26 1 1 0 0 0
26 27 1 1 0 0 0
28 27 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 25 1 0 0 0 0
25 31 1 0 0 0 0
26 32 1 0 0 0 0
27 33 1 0 0 0 0
30 34 1 0 0 0 0
34 21 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 1 0 0 0
37 38 1 1 0 0 0
39 38 1 1 0 0 0
39 40 1 0 0 0 0
40 35 1 0 0 0 0
35 41 1 0 0 0 0
40 42 1 0 0 0 0
39 43 1 0 0 0 0
38 44 1 0 0 0 0
36 20 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
46 51 2 0 0 0 0
28 19 1 0 0 0 0
S SKP 8
ID FL7AAAGL0032
KNApSAcK_ID C00006771
NAME Pelargonidin 3-(6''-malonylglucoside)-5-(6'''-acetylglucoside)
CAS_RN 161993-00-6
FORMULA C32H35O19
EXACTMASS 723.1772539379999
AVERAGEMASS 723.6089
SMILES C(=O)(OCC(C5O)OC(C(C5O)O)Oc(c(c(c4)ccc(c4)O)3)cc(c2[o+1]3)c(cc(c2)O)OC(C1O)OC(COC(C)=O)C(C1O)O)CC(O)=O
M END
