Mol:FL7AAGGL0008
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-1.2169 0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2169 -0.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6606 -0.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1043 -0.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1043 0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6606 0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4520 -0.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0083 -0.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0083 0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4520 0.3273 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.5644 0.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1313 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6983 0.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6983 0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1313 1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5644 0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7730 0.3272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2651 1.3091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6606 -1.5996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4244 -1.3570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1313 1.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2651 -0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5818 -1.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2810 -1.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 -1.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4414 -1.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7423 -1.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1638 -1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0231 -1.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4020 -0.8096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1764 -1.3075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9950 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 -0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0894 -0.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5736 -0.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9484 0.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4160 0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5089 -0.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2025 -0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7831 -0.6281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8144 0.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0175 0.5903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7944 -1.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5089 -1.9637 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
13 22 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 1 0 0 0
27 26 1 1 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
28 30 1 0 0 0 0
27 31 1 0 0 0 0
24 20 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 37 1 0 0 0 0
37 32 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 40 1 0 0 0 0
35 17 1 0 0 0 0
37 41 1 0 0 0 0
41 42 1 0 0 0 0
26 43 1 0 0 0 0
43 44 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 45
M SMT 1 ^CH2OH
M SBV 1 45 -6.8088 5.5753
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 43 44
M SBL 2 1 47
M SMT 2 CH2OH
M SBV 2 47 -6.0573 4.8178
S SKP 8
ID FL7AAGGL0008
KNApSAcK_ID C00006711
NAME Delphinidin 3,7-diglucoside
CAS_RN 64963-56-0
FORMULA C27H31O17
EXACTMASS 627.156124566
AVERAGEMASS 627.52484
SMILES O(c(c(c(c5)cc(O)c(c(O)5)O)4)cc(c3O)c([o+1]4)cc(c3)OC(C(O)2)OC(CO)C(O)C2O)C(O1)C(C(O)C(C1CO)O)O
M END
