Mol:FL7AAAGL0071
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
62 68 0 0 0 0 0 0 0 0999 V2000
2.1001 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1001 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5290 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5290 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2435 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9580 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9580 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2435 1.0125 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
5.7345 1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4490 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1635 1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1635 1.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4490 2.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7345 1.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8037 2.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5201 0.9349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 -1.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6082 -0.6004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1330 1.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7203 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0780 0.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 0.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4589 1.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3395 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4964 1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6162 0.5579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1690 0.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0935 -0.1044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5195 -2.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2147 -2.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8273 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6362 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9411 -1.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3284 -2.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2855 -2.8089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2864 -3.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7829 -2.9547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8519 -1.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3079 -1.8489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0585 1.6925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4705 2.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0585 3.1195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3257 2.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7382 3.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5632 3.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9757 2.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5632 1.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7382 1.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7996 2.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3205 2.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9078 1.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1095 1.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3160 1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7286 2.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5270 2.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6839 2.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1638 2.9807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8037 1.8614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3565 1.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2810 1.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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
14 17 1 0 0 0 0
1 18 1 0 0 0 0
3 19 1 0 0 0 0
8 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
26 27 1 0 0 0 0
21 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
18 24 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
33 37 1 0 0 0 0
31 38 1 0 0 0 0
32 39 1 0 0 0 0
36 40 1 0 0 0 0
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42 43 1 0 0 0 0
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45 43 1 0 0 0 0
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53 54 1 1 0 0 0
55 54 1 1 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 52 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
52 60 1 0 0 0 0
53 61 1 0 0 0 0
54 62 1 0 0 0 0
51 55 1 0 0 0 0
S SKP 8
ID FL7AAAGL0071
KNApSAcK_ID C00014850
NAME Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside)
CAS_RN 215237-91-5
FORMULA C40H45O22
EXACTMASS 877.240248124
AVERAGEMASS 877.7721
SMILES C(O1)(COC(=O)c(c7)ccc(c7)OC(O6)C(C(C(O)C6CO)O)O)C(C(C(O)C1Oc(c2)cc(c(c3)c2[o+1]c(c(c5)ccc(c5)O)c3OC(O4)C(O)C(O)C(O)C4CO)O)O)O
M END
