Mol:FL7AACGL0007
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-3.0368 0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0368 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4805 -0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9242 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9242 0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4805 1.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3679 -0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8116 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8116 0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3679 1.1317 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.2555 1.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3115 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8785 1.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8785 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3115 2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2555 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4453 2.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5929 1.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4805 -0.7952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2351 -0.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3115 2.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4335 -1.9452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0404 -2.4276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1050 -1.6888 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.0477 -1.1512 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.4335 -0.8733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2809 -1.4077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3078 -3.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3285 -1.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0198 -0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1480 -1.5764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6336 -2.0621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2304 -1.7220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9171 -1.7220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4315 -1.2362 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.8347 -1.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1264 -2.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9137 -1.8040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5496 -2.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7117 -2.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6614 -1.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7117 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3504 0.0445 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
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 1 0 0 0
27 22 1 1 0 0 0
23 28 1 0 0 0 0
24 29 1 0 0 0 0
26 20 1 0 0 0 0
25 30 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
32 37 1 0 0 0 0
34 38 1 0 0 0 0
33 39 1 0 0 0 0
31 29 1 0 0 0 0
22 40 1 0 0 0 0
40 41 1 0 0 0 0
35 42 1 0 0 0 0
42 43 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 42 43
M SBL 2 1 46
M SMT 2 CH2OH
M SVB 2 46 2.8784 -1.227
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 SVB 1 44 -0.5191 -2.3083
S SKP 8
ID FL7AACGL0007
KNApSAcK_ID C00006659
NAME Cyanidin 3-laminaribioside
CAS_RN 214424-04-1
FORMULA C27H31O16
EXACTMASS 611.161209944
AVERAGEMASS 611.52544
SMILES Oc(c(O)5)ccc(c5)c([o+1]1)c(O[C@@H](C(O)3)O[C@@H]([C@H](O)C3O[C@H]([C@H](O)4)OC([C@@H](O)[C@@H](O)4)CO)CO)cc(c2O)c1cc(O)c2
M END
