Mol:FL7AADGL0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-4.3439 0.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3439 -0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7876 -0.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2313 -0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2313 0.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7876 0.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6750 -0.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1186 -0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1186 0.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6750 0.8589 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-1.5626 0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9956 0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4286 0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4286 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9956 1.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5626 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9000 0.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4374 2.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7876 -1.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8618 -0.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 -0.4110 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.2871 -1.0824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5417 -0.8694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2083 -1.0824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5960 -0.4110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1495 -0.6240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.4245 -0.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1065 0.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0527 0.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5637 -1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1985 -2.6028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5968 -3.6870 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.0383 -3.2424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1091 -4.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1686 -4.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4665 -5.1769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3193 -4.4156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.3167 -3.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8222 -4.7678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0960 -5.7060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1866 -5.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6598 -5.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7122 2.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2709 3.3143 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
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
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
21 22 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 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
24 30 1 0 0 0 0
22 20 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 1 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
32 38 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
33 31 1 0 0 0 0
30 31 1 0 0 0 0
20 8 1 0 0 0 0
35 41 1 0 0 0 0
41 42 1 0 0 0 0
15 43 1 0 0 0 0
43 44 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 41 42
M SBL 2 1 45
M SMT 2 CH2OH
M SVB 2 45 4.1855 -2.0045
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 43 44
M SBL 1 1 47
M SMT 1 OCH3
M SVB 1 47 -0.7122 2.417
S SKP 8
ID FL7AADGL0005
KNApSAcK_ID C00006685
NAME Peonidin 3-gentiobioside
CAS_RN -
FORMULA C28H33O16
EXACTMASS 625.176860008
AVERAGEMASS 625.55202
SMILES C([C@@H](O)1)(C(O)[C@H](OC[C@@H](O2)[C@H](O)C(C(O)[C@H](Oc(c3)c(c(c5)ccc(c5OC)O)[o+1]c(c4)c3c(cc4O)O)2)O)O[C@H](CO)1)O
M END
