Mol:FL7AACGO0006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
42 46 0 0 0 0 0 0 0 0999 V2000
-1.4489 0.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4489 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8926 -0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 0.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8926 1.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2200 -0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7763 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7763 0.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2200 1.0444 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.3324 1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8994 0.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4664 1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4664 1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8994 2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3324 1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0332 2.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0050 1.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8926 -0.8824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3528 -0.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8994 2.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0504 -1.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6487 -1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0703 -1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5122 -1.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9178 -0.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4238 -1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6064 -1.3826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2749 -1.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7389 -1.9232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5573 -1.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1856 -2.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9862 -1.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1856 -0.7159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5573 -0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7566 -1.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5270 -1.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7187 -2.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0340 -2.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6064 -1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5282 -0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3251 -0.6103 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
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 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 19 1 0 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 1 0 0 0
36 31 1 1 0 0 0
36 37 1 0 0 0 0
31 38 1 0 0 0 0
32 39 1 0 0 0 0
33 40 1 0 0 0 0
35 20 1 0 0 0 0
27 41 1 0 0 0 0
41 42 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 45
M SMT 1 ^CH2OH
M SBV 1 45 -5.6742 6.2161
S SKP 8
ID FL7AACGS0006
KNApSAcK_ID C00006665
NAME Cyanidin 3-rhamnoside-5-glucoside
CAS_RN 53859-12-4
FORMULA C27H31O15
EXACTMASS 595.166295322
AVERAGEMASS 595.52604
SMILES c(c4O)c(OC(O5)C(C(C(O)C5CO)O)O)c(c(c4)1)cc(OC(O3)C(C(O)C(O)C(C)3)O)c(c(c2)ccc(O)c(O)2)[o+1]1
M END
