Mol:FL7AAIGA0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
-2.7788 0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7788 -0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2225 -0.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6662 -0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6662 0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2225 0.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1099 -0.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5536 -0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5536 0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1099 0.3642 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.0025 0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5695 0.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1365 0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1365 1.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5695 1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 1.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3349 0.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0025 1.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2225 -1.5627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1375 -1.3201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 -1.3439 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.0972 -1.8084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6130 -1.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1319 -1.8084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4002 -1.3439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8843 -1.4912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.0009 -0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 -0.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4002 -0.5728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8529 1.9222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2943 2.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4213 -2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6348 -2.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 0.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1365 0.3640 0.0000 C 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 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
30 31 1 0 0 0 0
24 32 1 0 0 0 0
32 33 1 0 0 0 0
13 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 32 33
M SBL 3 1 35
M SMT 3 CH2OH
M SVB 3 35 2.538 -1.7087
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 34 35
M SBL 2 1 37
M SMT 2 OCH3
M SVB 2 37 1.3461 0.1578
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 0.8529 1.9222
S SKP 8
ID FL7AAIGA0001
KNApSAcK_ID C00006734
NAME Primulin;Malvidin 3-O-beta-D-galactopyranoside
CAS_RN 30113-37-2
FORMULA C23H25O12
EXACTMASS 493.134601264
AVERAGEMASS 493.4374
SMILES [C@@H](Oc(c2)c(c(c4)cc(c(c(OC)4)O)OC)[o+1]c(c3)c(c(O)cc(O)3)2)(C(O)1)O[C@H](CO)[C@@H](C1O)O
M END
