Mol:FL7AAAGL0031
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
48 52 0 0 0 0 0 0 0 0999 V2000
-1.8600 1.0100 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8600 0.3676 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3037 0.0465 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7474 0.3676 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7474 1.0100 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3037 1.3312 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1911 0.0465 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3652 0.3676 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3652 1.0100 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1911 1.3312 -0.1222 O 0 3 0 0 0 0 0 0 0 0 0 0
0.9213 1.3311 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4883 1.0037 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 1.3311 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 1.9857 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4883 2.3131 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9213 1.9857 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4161 1.3311 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6221 2.3130 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3037 -0.5957 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8165 -0.4140 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3914 0.2402 0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7616 0.8574 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4034 0.4950 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7616 1.5589 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3451 -0.8949 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0010 -1.3491 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5055 -1.1564 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0273 -1.1512 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3748 -0.8037 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8809 -0.9855 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7298 -1.1170 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5374 -1.3752 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2215 -1.6330 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4179 -0.4485 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0213 -0.2386 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7204 -0.7596 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2989 -0.5943 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8809 -0.7596 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1818 -0.2386 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6033 -0.4039 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4626 -0.3883 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8414 0.0087 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6158 -0.4892 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4325 -0.7596 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8323 -1.4522 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8323 -1.9600 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2208 -2.3131 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4034 -2.2897 -0.1222 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
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
25 26 1 1 0 0 0
26 27 1 1 0 0 0
28 27 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 25 1 0 0 0 0
25 31 1 0 0 0 0
26 32 1 0 0 0 0
27 33 1 0 0 0 0
30 34 1 0 0 0 0
34 21 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 1 0 0 0
37 38 1 1 0 0 0
39 38 1 1 0 0 0
39 40 1 0 0 0 0
40 35 1 0 0 0 0
35 41 1 0 0 0 0
40 42 1 0 0 0 0
39 43 1 0 0 0 0
38 44 1 0 0 0 0
36 20 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
19 28 1 0 0 0 0
S SKP 8
ID FL7AAAGL0031
KNApSAcK_ID C00006770
NAME Pelargonidin 3,5-di-(6-acetylglucoside)
CAS_RN 161992-99-0
FORMULA C31H35O17
EXACTMASS 679.187424694
AVERAGEMASS 679.5994000000001
SMILES [o+1](c3c(c5)ccc(O)c5)c(c1)c(cc3OC(O4)C(C(O)C(C4COC(C)=O)O)O)c(OC(C2O)OC(COC(C)=O)C(O)C(O)2)cc1O
M END
