Mol:FL7AACGL0118
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
73 79 0 0 0 0 0 0 0 0999 V2000
0.6132 1.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6132 0.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3276 0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0421 0.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0421 1.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3276 1.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7566 0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4711 0.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4711 1.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7566 1.9324 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
4.2476 1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9621 1.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6765 1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6765 2.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9621 3.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2476 2.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3167 3.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3295 0.1993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0332 1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3276 -0.4802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3214 1.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9570 -1.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7030 -1.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2405 -1.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0221 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2761 -0.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7385 -1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2761 -0.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8346 -2.0332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2720 -1.7138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4636 -1.7114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6905 1.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2424 1.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4556 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6517 1.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0997 1.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8866 1.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0765 0.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 1.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0470 2.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4450 2.4029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1363 -0.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9325 -0.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9334 0.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3547 0.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5585 0.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5575 -0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9510 -0.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5609 -0.5552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4806 -1.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5678 -1.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5086 -0.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5870 -3.8129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1640 -3.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3402 -3.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5647 -2.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1417 -1.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3180 -1.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5425 -0.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9071 3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4951 3.8129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7309 3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1429 2.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9668 2.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3793 3.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2043 3.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6168 2.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2043 1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3793 1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4407 2.3859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7824 3.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5086 3.6786 0.0000 C 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
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7 8 2 0 0 0 0
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9 10 2 0 0 0 0
10 5 1 0 0 0 0
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72 73 1 0 0 0 0
42 61 1 0 0 0 0
S SKP 8
ID FL7AACGL0118
KNApSAcK_ID C00014779
NAME Cyanidin 3-(6-malonylglucoside)-7-(6-feruloylglucoside)-3'-glucoside
CAS_RN 215176-98-0
FORMULA C46H51O27
EXACTMASS 1035.261771426
AVERAGEMASS 1035.88094
SMILES O(C(C=Cc(c7)ccc(c(OC)7)O)=O)CC(O1)C(O)C(O)C(O)C(Oc(c6)cc([o+1]3)c(c(O)6)cc(c(c(c5)cc(c(c5)O)OC(C4O)OC(C(C4O)O)CO)3)OC(O2)C(O)C(O)C(C2COC(CC(O)=O)=O)O)1
M END
