Mol:FL3FACDS0026
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
56 61 0 0 0 0 0 0 0 0999 V2000
4.0823 -0.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3678 0.2762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6534 -0.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6534 -0.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3678 -1.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0823 -0.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9389 0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2244 -0.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2244 -0.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9389 -1.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3678 -1.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8837 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5982 -0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3126 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3126 1.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5982 1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8837 1.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9961 1.5460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9389 -2.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5340 0.2624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9742 -0.0555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9589 -1.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5462 -2.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7479 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0456 -2.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1654 -1.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3223 -0.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8022 -0.6711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9949 -1.7630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9919 0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5792 -0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7809 -0.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0126 -0.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4000 0.2756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1984 0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3553 0.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4751 -0.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0279 -0.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9524 -0.8523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9826 1.0258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3945 1.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9826 2.4528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2184 1.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4542 1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8667 1.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6917 1.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1042 1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6917 0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8667 0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9281 1.0258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2699 2.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9961 2.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0 0 0 0
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5 6 1 0 0 0 0
6 1 2 0 0 0 0
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7 8 2 0 0 0 0
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9 10 2 0 0 0 0
10 4 1 0 0 0 0
5 11 2 0 0 0 0
1 12 1 0 0 0 0
12 13 2 0 0 0 0
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14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
15 18 1 0 0 0 0
10 19 1 0 0 0 0
8 20 1 0 0 0 0
14 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
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27 22 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
22 30 1 0 0 0 0
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24 32 1 0 0 0 0
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33 34 1 1 0 0 0
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36 35 1 1 0 0 0
36 37 1 0 0 0 0
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38 39 1 0 0 0 0
33 40 1 0 0 0 0
34 41 1 0 0 0 0
35 42 1 0 0 0 0
20 36 1 0 0 0 0
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44 46 1 0 0 0 0
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48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
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53 48 1 0 0 0 0
51 54 1 0 0 0 0
50 55 1 0 0 0 0
55 56 1 0 0 0 0
43 39 1 0 0 0 0
S SKP 8
ID FL3FACDS0026
KNApSAcK_ID C00014097
NAME Isoorientin 7-O-(6'''-O-(E)-feruloyl)glucoside
CAS_RN 496788-50-2
FORMULA C37H38O19
EXACTMASS 786.200729034
AVERAGEMASS 786.68622
SMILES COc(c(O)6)cc(cc6)C=CC(OCC(C(O)1)OC(Oc(c3)c(c(c(C(=O)4)c(OC(c(c5)ccc(O)c(O)5)=C4)3)O)C(O2)C(O)C(O)C(C2CO)O)C(O)C(O)1)=O
M END
