Mol:FL7AACGL0013
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-3.1167 -1.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1167 -1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5604 -2.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0041 -1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0041 -1.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5604 -0.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4478 -2.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8915 -1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8915 -1.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4478 -0.8142 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.3354 -0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2316 -1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7986 -0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7986 -0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2316 0.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3354 -0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 0.1676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5604 -2.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2316 0.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2929 -2.3899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3383 -1.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9507 -2.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6961 -2.3568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4461 -2.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8338 -1.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0883 -2.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6184 -2.0914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3953 -1.5798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3932 -2.2214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5395 2.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7295 1.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0310 1.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5646 0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5003 1.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1805 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3141 2.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2762 2.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3047 0.6731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6728 -0.8143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9583 -2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6728 -2.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9053 2.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1908 2.0839 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
3 18 1 0 0 0 0
15 19 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
20 8 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 1 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 19 1 0 0 0 0
1 39 1 0 0 0 0
24 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 1 SUP
M SLB 1 1 1
M SAL 1 2 40 41
M SBL 1 1 44
M SMT 1 CH2OH
M SBV 1 44 -6.7254 3.9857
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 SBV 2 46 -6.9624 4.5304
S SKP 8
ID FL7AACGL0013
KNApSAcK_ID C00006668
NAME Cyanidin 3,3'-diglucoside
CAS_RN 64963-54-8
FORMULA C27H31O16
EXACTMASS 611.161209944
AVERAGEMASS 611.52544
SMILES OC(C1O)C(Oc(c(O)5)cc(cc5)c([o+1]2)c(OC(O4)C(C(O)C(C4CO)O)O)cc(c3O)c2cc(O)c3)OC(CO)C(O)1
M END
