Mol:FL7AACGL0093
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
39 42 0 0 0 0 0 0 0 0999 V2000
-3.0400 -0.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4296 0.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4296 0.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0400 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6505 0.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6505 0.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8191 -0.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2087 0.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2087 0.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8191 1.1550 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.6272 1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0436 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5400 1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5400 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0436 2.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6272 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1461 2.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 1.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0400 -0.9153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7713 -0.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0288 2.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2475 -0.4530 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.3014 -1.0690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5214 -1.0079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2604 -1.3747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8094 -0.7588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9866 -0.8197 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.2018 -0.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4314 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7988 -0.6135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2604 -1.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7486 -1.7422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2221 -2.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6728 -1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2221 -2.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1762 -2.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6900 -1.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6900 -1.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1499 -2.2145 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
2 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 3 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
14 17 1 0 0 0 0
5 18 1 0 0 0 0
1 19 1 0 0 0 0
8 20 1 0 0 0 0
15 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
20 23 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
25 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 37 38 39
M SBL 1 1 40
M SMT 1 COOH
M SVB 1 40 3.69 -1.7546
S SKP 8
ID FL7AACGL0093
KNApSAcK_ID C00011083
NAME Cyanidin 3-O-(6''-O-succinyl-beta-glucopyranoside)
CAS_RN 749192-65-2
FORMULA C25H25O14
EXACTMASS 549.124430508
AVERAGEMASS 549.4576
SMILES OC(=O)CCC(OC[C@H]([C@H](O)4)O[C@H](C(C(O)4)O)Oc(c3)c([o+1]c(c32)cc(cc2O)O)c(c1)cc(c(c1)O)O)=O
M END
