Mol:FL5FACGS0084
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
55 60 0 0 0 0 0 0 0 0999 V2000
-0.5799 2.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5799 1.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1345 1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8490 1.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8490 2.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1345 2.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2944 1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0089 1.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7234 1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7234 0.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0089 -0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2944 0.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4378 1.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1523 1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1523 0.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4378 -0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0089 -1.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8668 1.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5799 -0.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4378 -1.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2985 -2.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4897 -2.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4223 -1.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6032 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1461 -1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6714 -1.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.5461 -0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8606 0.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1041 0.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2221 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6224 -0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3564 -1.5481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1627 -0.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7449 2.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3322 1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1257 2.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9240 2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3368 2.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5432 2.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2232 2.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9850 2.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8668 2.1997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4786 2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7518 1.6904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
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7 8 1 0 0 0 0
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9 10 2 0 0 0 0
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11 17 2 0 0 0 0
12 19 1 0 0 0 0
16 20 1 0 0 0 0
5 21 1 0 0 0 0
4 22 1 0 0 0 0
23 24 1 1 0 0 0
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27 28 1 0 0 0 0
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46 47 1 1 0 0 0
48 47 1 1 0 0 0
49 48 1 1 0 0 0
49 50 1 0 0 0 0
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37 22 1 0 0 0 0
19 26 1 0 0 0 0
S SKP 8
ID FL5FACGS0084
KNApSAcK_ID C00013856
NAME Quercetin 3,3',4'-triglucoside;2-[3,4-Bis(beta-D-glucopyranosyloxy)phenyl]-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one
CAS_RN 352639-75-9
FORMULA C33H40O22
EXACTMASS 788.201122964
AVERAGEMASS 788.6575
SMILES OC(C1O)C(OC(C(=O)3)=C(c(c5)cc(OC(C(O)6)OC(C(C6O)O)CO)c(c5)OC(C4O)OC(C(C4O)O)CO)Oc(c32)cc(O)cc2O)OC(C1O)CO
M END
