Mol:FL5FAAGS0120
From Metabolomics.JP
(Difference between revisions)
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| − | 62 67 0 0 0 0 0 0 0 0999 V2000 | + | 62 67 0 0 0 0 0 0 0 0999 V2000 |
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| − | 44 45 1 0 0 0 0 | + | 44 45 1 0 0 0 0 |
| − | 45 46 1 0 0 0 0 | + | 45 46 1 0 0 0 0 |
| − | 39 47 1 0 0 0 0 | + | 39 47 1 0 0 0 0 |
| − | 40 48 1 0 0 0 0 | + | 40 48 1 0 0 0 0 |
| − | 41 49 1 0 0 0 0 | + | 41 49 1 0 0 0 0 |
| − | 49 50 1 0 0 0 0 | + | 49 50 1 0 0 0 0 |
| − | 50 51 2 0 0 0 0 | + | 50 51 2 0 0 0 0 |
| − | 50 52 1 0 0 0 0 | + | 50 52 1 0 0 0 0 |
| − | 52 53 2 0 0 0 0 | + | 52 53 2 0 0 0 0 |
| − | 53 54 1 0 0 0 0 | + | 53 54 1 0 0 0 0 |
| − | 54 55 2 0 0 0 0 | + | 54 55 2 0 0 0 0 |
| − | 55 56 1 0 0 0 0 | + | 55 56 1 0 0 0 0 |
| − | 56 57 2 0 0 0 0 | + | 56 57 2 0 0 0 0 |
| − | 57 58 1 0 0 0 0 | + | 57 58 1 0 0 0 0 |
| − | 58 59 2 0 0 0 0 | + | 58 59 2 0 0 0 0 |
| − | 59 54 1 0 0 0 0 | + | 59 54 1 0 0 0 0 |
| − | 57 60 1 0 0 0 0 | + | 57 60 1 0 0 0 0 |
| − | 56 61 1 0 0 0 0 | + | 56 61 1 0 0 0 0 |
| − | 61 62 1 0 0 0 0 | + | 61 62 1 0 0 0 0 |
| − | 25 19 1 0 0 0 0 | + | 25 19 1 0 0 0 0 |
| − | 32 42 1 0 0 0 0 | + | 32 42 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAAGS0120 | + | ID FL5FAAGS0120 |
| − | KNApSAcK_ID C00013787 | + | KNApSAcK_ID C00013787 |
| − | NAME Kaempferol 3-(2''-feruloylglucosyl)-(1->2)-(6''-malonylglucoside) | + | NAME Kaempferol 3-(2''-feruloylglucosyl)-(1->2)-(6''-malonylglucoside) |
| − | CAS_RN 219745-02-5 | + | CAS_RN 219745-02-5 |
| − | FORMULA C40H40O22 | + | FORMULA C40H40O22 |
| − | EXACTMASS 872.201122964 | + | EXACTMASS 872.201122964 |
| − | AVERAGEMASS 872.7324 | + | AVERAGEMASS 872.7324 |
| − | SMILES c(c6)(cc(OC)c(O)c6)C=CC(=O)OC(C1O)C(OC(C(OC(=C(c(c5)ccc(c5)O)4)C(c(c(O4)3)c(cc(c3)O)O)=O)2)C(O)C(O)C(COC(=O)CC(O)=O)O2)OC(C(O)1)CO | + | SMILES c(c6)(cc(OC)c(O)c6)C=CC(=O)OC(C1O)C(OC(C(OC(=C(c(c5)ccc(c5)O)4)C(c(c(O4)3)c(cc(c3)O)O)=O)2)C(O)C(O)C(COC(=O)CC(O)=O)O2)OC(C(O)1)CO |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
62 67 0 0 0 0 0 0 0 0999 V2000
1.0705 5.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0705 4.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7850 4.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4995 4.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4995 5.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7850 5.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3561 4.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0729 3.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3584 2.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3561 3.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7874 4.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5018 4.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5018 3.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7874 2.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3584 2.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2163 4.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9624 2.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1002 5.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7874 2.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1930 0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5283 0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1051 0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9020 0.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1807 1.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6038 0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1680 1.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0104 0.1011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2872 0.0628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0591 1.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2476 -2.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8842 -2.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1019 -3.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6999 -4.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2163 -4.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 -3.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9334 -5.4344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0 0 0 0
3 4 2 0 0 0 0
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5 6 2 0 0 0 0
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10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 7 2 0 0 0 0
9 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
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16 10 1 0 0 0 0
14 18 1 0 0 0 0
11 17 2 0 0 0 0
12 19 1 0 0 0 0
5 20 1 0 0 0 0
16 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
26 27 1 0 0 0 0
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
23 31 1 0 0 0 0
24 32 1 0 0 0 0
29 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
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36 37 2 0 0 0 0
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39 40 1 1 0 0 0
40 41 1 1 0 0 0
42 41 1 1 0 0 0
42 43 1 0 0 0 0
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44 45 1 0 0 0 0
45 46 1 0 0 0 0
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41 49 1 0 0 0 0
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61 62 1 0 0 0 0
25 19 1 0 0 0 0
32 42 1 0 0 0 0
S SKP 8
ID FL5FAAGS0120
KNApSAcK_ID C00013787
NAME Kaempferol 3-(2''-feruloylglucosyl)-(1->2)-(6''-malonylglucoside)
CAS_RN 219745-02-5
FORMULA C40H40O22
EXACTMASS 872.201122964
AVERAGEMASS 872.7324
SMILES c(c6)(cc(OC)c(O)c6)C=CC(=O)OC(C1O)C(OC(C(OC(=C(c(c5)ccc(c5)O)4)C(c(c(O4)3)c(cc(c3)O)O)=O)2)C(O)C(O)C(COC(=O)CC(O)=O)O2)OC(C(O)1)CO
M END
