Mol:FL7AACGL0075
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
80 87 0 0 0 0 0 0 0 0999 V2000
-2.8924 1.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8924 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3361 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7798 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7798 1.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3361 1.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2235 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6672 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6672 1.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2235 1.5047 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.1111 1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4559 1.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0229 1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0229 2.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4559 2.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1111 2.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4485 1.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5897 2.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3361 -0.4221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2511 -0.1795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8480 0.1171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2497 -0.4132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8282 -0.1882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3864 -0.1822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9808 0.2235 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.4747 -0.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6235 -0.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1596 -0.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3776 -0.3143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4559 3.1411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4948 -0.6963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1237 -1.1863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5892 -0.9784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0734 -0.9729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4482 -0.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9158 -0.8448 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-5.0086 -0.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4740 -1.6475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2829 -1.4925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2864 -0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9477 0.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9808 0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7974 0.8655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3331 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9335 0.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3331 1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7649 2.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7649 2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3260 3.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3260 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7649 4.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2039 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2039 3.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7649 4.6544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0455 -2.6291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5366 -2.4789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5089 -1.8842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7995 -1.3710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1611 -1.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2174 -2.2160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.0455 -3.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0422 -1.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 -2.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1530 -3.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0165 -2.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 -3.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9131 -3.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2210 -2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8171 -2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1052 -3.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7972 -3.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2012 -3.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7005 -3.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2824 -3.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2942 -2.1078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0087 -2.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3902 -1.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2905 -2.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7913 -4.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5058 -4.6544 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 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
22 27 1 0 0 0 0
23 28 1 0 0 0 0
24 29 1 0 0 0 0
15 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
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
36 40 1 0 0 0 0
40 41 1 0 0 0 0
34 19 1 0 0 0 0
25 42 1 0 0 0 0
42 43 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
44 43 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 48 1 0 0 0 0
51 54 1 0 0 0 0
55 56 1 1 0 0 0
56 57 1 1 0 0 0
58 57 1 1 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 55 1 0 0 0 0
55 61 1 0 0 0 0
57 62 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
72 67 1 0 0 0 0
70 73 1 0 0 0 0
20 21 1 0 0 0 0
27 58 1 0 0 0 0
62 63 1 0 0 0 0
56 74 1 0 0 0 0
69 75 1 0 0 0 0
75 76 1 0 0 0 0
60 77 1 0 0 0 0
77 78 1 0 0 0 0
71 79 1 0 0 0 0
79 80 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 77 78
M SBL 4 1 84
M SMT 4 CH2OH
M SVB 4 84 -0.3902 -1.8031
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 40 41
M SBL 3 1 42
M SMT 3 CH2OH
M SVB 3 42 -4.3807 -0.3427
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 79 80
M SBL 2 1 86
M SMT 2 OCH3
M SVB 2 86 3.7913 -4.2419
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 75 76
M SBL 1 1 82
M SMT 1 OCH3
M SVB 1 82 4.2942 -2.1078
S SKP 8
ID FL7AACGL0075
KNApSAcK_ID C00006851
NAME Cyanidin 3-(6''-p-coumaryl-2''-sinapylsophoroside)-5-glucoside
CAS_RN 117894-45-8,119722-79-1,110219-77-7
FORMULA C53H57O27
EXACTMASS 1125.308721618
AVERAGEMASS 1126.0034799999999
SMILES O[C@H](C(COC(C=Cc(c8)ccc(c8)O)=O)5)[C@@H](O)[C@@H](O[C@H](O7)[C@H]([C@H]([C@@H](O)C(CO)7)O)OC(=O)C=Cc(c6)cc(c(c6OC)O)OC)[C@H](O5)Oc(c(c(c4)cc(c(O)c4)O)1)cc(c(O[C@H](O3)[C@@H](O)[C@H]([C@@H](O)C(CO)3)O)2)c(cc(c2)O)[o+1]1
M END
