Mol:FL7AAGGL0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-2.6255 1.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6255 0.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0692 0.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5129 0.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5129 1.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0692 1.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9566 0.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4003 0.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4003 1.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9566 1.7352 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.1558 1.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7228 1.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2898 1.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2898 2.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7228 2.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1558 2.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1816 1.7351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8566 2.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0692 -0.1916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0158 0.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7228 3.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8566 1.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4943 -1.2632 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.0127 -0.8755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1185 -1.5566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0563 -2.1715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4943 -2.4895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3197 -1.8782 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.6691 -0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8211 -1.9220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8179 -3.4357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3388 -0.7608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6423 -1.3528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2510 -1.2317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8017 -1.3227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4727 -0.8527 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.9279 -1.0279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0203 -1.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4808 -1.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7550 -1.6249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3316 -0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2046 -0.8283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5750 -3.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5748 -3.0047 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
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
33 38 1 0 0 0 0
34 39 1 0 0 0 0
35 40 1 0 0 0 0
29 32 1 0 0 0 0
24 20 1 0 0 0 0
36 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 2 SUP
M SLB 1 2 2
M SAL 2 2 43 44
M SBL 2 1 47
M SMT 2 CH2OH
M SVB 2 47 0.3076 -2.7882
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 SVB 1 45 3.1816 -0.8282
S SKP 8
ID FL7AAGGL0004
KNApSAcK_ID C00006705
NAME Delphinidin 3-sophoroside
CAS_RN 59212-40-7
FORMULA C27H31O17
EXACTMASS 627.156124566
AVERAGEMASS 627.52484
SMILES C([C@@H]1Oc(c3)c(c(c5)cc(O)c(c(O)5)O)[o+1]c(c4)c(c(cc4O)O)3)(O[C@H]([C@@H]2O)OC([C@H]([C@H]2O)O)CO)C([C@H]([C@H](O1)CO)O)O
M END
