Mol:FL7AACGO0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-3.5727 -0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5727 -0.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0164 -1.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4601 -0.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4601 -0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0164 0.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9038 -1.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3475 -0.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3475 -0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9038 0.1191 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.7914 0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3426 0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3426 0.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 1.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7914 0.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9094 1.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1288 0.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0164 -1.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7710 -1.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 1.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0405 1.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3486 1.1388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9943 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3282 1.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6863 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4206 1.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9506 1.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8098 1.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4143 0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1288 0.5448 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
15 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
23 17 1 0 0 0 0
25 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 -7.2736 4.8943
S SKP 8
ID FL7AACGS0004
KNApSAcK_ID C00006654
NAME Cyanidin 4'-glucoside
CAS_RN 802884-14-6
FORMULA C21H21O11
EXACTMASS 449.108386514
AVERAGEMASS 449.38484
SMILES c(c(O)4)c(c(c(c4)1)cc(c(c(c3)cc(O)c(c3)OC(O2)C(O)C(O)C(O)C2CO)[o+1]1)O)O
M END
