Mol:FL7AAGGO0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-1.3343 0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3343 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7780 -0.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2217 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2217 0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7780 1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3346 -0.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8909 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8909 0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3346 1.2730 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.4470 1.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0140 0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5810 1.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5810 1.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0140 2.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4470 1.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8904 1.2729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1478 2.2548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7780 -0.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -0.4113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0140 2.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1478 0.9456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6847 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1636 -0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 -1.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1636 -1.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6847 -2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5194 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9319 -1.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5391 -2.6367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1636 -2.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8130 -0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4418 -1.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9073 -1.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3916 -1.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7663 -0.8091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2340 -1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3268 -1.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0204 -1.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6011 -1.7036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3268 -1.2107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6324 -0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8355 -0.4852 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
28 29 1 0 0 0 0
27 30 1 0 0 0 0
26 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 19 1 0 0 0 0
25 41 1 0 0 0 0
37 42 1 0 0 0 0
42 43 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 42 43
M SBL 1 1 46
M SMT 1 ^CH2OH
M SBV 1 46 -6.9261 6.5210
S SKP 8
ID FL7AAGGS0005
KNApSAcK_ID C00006710
NAME Delphinidin 3-rhamnoside-5-glucoside
CAS_RN 779266-92-1,53925-31-8
FORMULA C27H31O16
EXACTMASS 611.161209944
AVERAGEMASS 611.52544
SMILES c(c5O)c([o+1]1)c(c(c5)OC(O4)C(C(C(O)C4CO)O)O)cc(OC(O3)C(C(O)C(O)C(C)3)O)c1c(c2)cc(O)c(c(O)2)O
M END
