Mol:FL7AACGL0043
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
46 50 0 0 0 0 0 0 0 0999 V2000
-2.3510 0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3510 -0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7947 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2384 -0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2384 0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7947 0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6821 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1258 -0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1258 0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6821 0.8997 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.4303 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9973 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5643 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5643 1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9973 1.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4303 1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9071 0.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1311 1.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7947 -1.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2903 -0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9973 2.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9534 -1.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5823 -1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0478 -1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5320 -1.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9068 -1.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3744 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4673 -1.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1609 -1.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7415 -2.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5509 -0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2501 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8285 -0.7989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4105 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7114 -0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1329 -0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9922 -0.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3711 -0.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4147 -0.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9621 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3066 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8778 -1.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4673 -1.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8778 -2.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7579 -0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9617 -0.7938 0.0000 O 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
20 8 1 0 0 0 0
15 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
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 19 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
31 37 1 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
34 40 1 0 0 0 0
32 20 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
27 45 1 0 0 0 0
45 46 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 45 46
M SBL 1 1 49
M SMT 1 ^CH2OH
M SBV 1 49 -9.4334 7.3909
S SKP 8
ID FL7AACGL0043
KNApSAcK_ID C00006814
NAME Cyanidin 3-(6''-acetylglucoside)-5-glucoside
CAS_RN 133179-76-7
FORMULA C29H33O17
EXACTMASS 653.1717746300001
AVERAGEMASS 653.56212
SMILES OC(C5O)C(OC(C5O)CO)Oc(c1)c(c3)c([o+1]c(c(OC(C(O)4)OC(COC(C)=O)C(O)C(O)4)3)c(c2)ccc(O)c2O)cc1O
M END
