Mol:FL7AAAGO0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
41 45 0 0 0 0 0 0 0 0999 V2000
-1.0960 1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0960 0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5397 0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0167 0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0167 1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5397 1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5730 0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1293 0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1293 1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5730 1.4542 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.6854 1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2523 1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8193 1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8193 2.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2523 2.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6854 2.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3861 2.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6521 1.4540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5397 -0.4727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8852 -0.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2385 -0.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7229 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9804 -0.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2639 -0.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7845 -0.3065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5430 -0.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8150 -0.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5267 -1.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5549 -1.5492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7659 -1.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3941 -1.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1948 -1.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3941 -0.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7659 -0.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9652 -0.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7355 -0.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9272 -2.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2425 -2.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8150 -1.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8386 0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1241 -0.1840 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
14 17 1 0 0 0 0
1 18 1 0 0 0 0
3 19 1 0 0 0 0
8 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 19 1 0 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
35 30 1 1 0 0 0
35 36 1 0 0 0 0
30 37 1 0 0 0 0
31 38 1 0 0 0 0
32 39 1 0 0 0 0
34 20 1 0 0 0 0
26 40 1 0 0 0 0
40 41 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 40 41
M SBL 1 1 44
M SMT 1 ^CH2OH
M SBV 1 44 -5.5949 4.7454
S SKP 8
ID FL7AAAGS0004
KNApSAcK_ID C00006641
NAME Pelargonidin 3-rhamnoside-5-glucoside
CAS_RN 53925-32-9
FORMULA C27H31O14
EXACTMASS 579.1713807
AVERAGEMASS 579.52664
SMILES O(c(c3)c([o+1]c(c4)c3c(OC(O5)C(C(C(O)C5CO)O)O)cc4O)c(c2)ccc(O)c2)C(O1)C(O)C(O)C(O)C(C)1
M END
