Mol:FL7AAGGL0018
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
-4.4628 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4628 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9065 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3502 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3502 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9065 1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2376 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2376 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 1.4317 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-1.6815 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1145 1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5476 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5476 2.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1145 2.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6815 2.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0189 1.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0193 2.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9065 -0.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8215 -0.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3187 -0.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5869 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0711 -0.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4479 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7161 -0.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2003 -0.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8168 -0.4098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3420 0.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1233 -0.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9975 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1145 3.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6017 -1.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6017 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2688 -2.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1751 -1.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4845 -2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 -2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4954 -3.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1050 -3.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4098 -2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1050 -2.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4954 -2.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0189 -2.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0193 1.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4095 -1.4847 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
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
22 20 1 0 0 0 0
24 30 1 0 0 0 0
15 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 37 1 0 0 0 0
40 43 1 0 0 0 0
13 44 1 0 0 0 0
41 45 1 0 0 0 0
S SKP 8
ID FL7AAGGL0018
KNApSAcK_ID C00006879
NAME Delphinidin 3-caffeylglucoside
CAS_RN -
FORMULA C30H27O15
EXACTMASS 627.134995194
AVERAGEMASS 627.52638
SMILES c(c1)(c(c(cc1c([o+1]5)c(cc(c45)c(cc(c4)O)O)OC(C(O)2)OC(COC(=O)C=Cc(c3)ccc(O)c3O)C(C2O)O)O)O)O
M END
