Mol:FL7AACGA0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-2.8691 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8691 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3128 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7565 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7565 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3128 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2002 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6439 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6439 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2002 0.1452 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.0878 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4792 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4792 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0878 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6129 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4252 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3128 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0674 -1.2485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2178 -0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8841 -1.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5259 -1.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1716 -1.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5055 -0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8636 -0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5980 -0.9371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1279 -0.4967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5055 -0.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4792 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7108 -1.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4252 -1.7277 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 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
15 30 1 0 0 0 0
24 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 CH2OH
M SBV 1 34 -6.4509 4.9523
S SKP 8
ID FL7AACGA0001
KNApSAcK_ID C00006652
NAME Idaein;Cyanidin 3-galactoside;Cyanidin 3-O-galactoside
CAS_RN 27661-36-5
FORMULA C21H21O11
EXACTMASS 449.108386514
AVERAGEMASS 449.38484
SMILES C(C1Oc(c(c(c4)cc(c(O)c4)O)3)cc(c2[o+1]3)c(cc(O)c2)O)(O)C(O)C(O)C(O1)CO
M END
