Mol:FL6DAGGS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-3.2145 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2145 0.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6582 -0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1019 0.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1019 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6582 1.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5456 -0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9893 0.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9893 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5456 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4332 1.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1337 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7007 1.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7007 1.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1337 2.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4332 1.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5456 -0.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7694 1.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2675 2.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6582 -0.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5254 -0.1823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1337 2.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4411 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9765 -1.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8066 -0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9765 -0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4411 0.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6109 -0.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2674 -0.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5786 -1.5800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7419 -2.2511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3352 -1.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2675 0.9177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8423 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 -2.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1200 -2.3304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 -2.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0028 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4243 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2836 -2.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6625 -1.7274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4369 -2.2253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0549 -2.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7694 -2.8815 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 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 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
7 17 1 0 0 0 0
18 1 1 0 0 0 0
14 19 1 0 0 0 0
3 20 1 0 0 0 0
8 21 1 0 0 0 0
15 22 1 0 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 27 1 0 0 0 0
27 28 1 1 0 0 0
28 23 1 1 0 0 0
28 29 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
25 32 1 0 0 0 0
27 21 1 0 0 0 0
13 33 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 1 0 0 0
36 37 1 1 0 0 0
38 37 1 1 0 0 0
38 39 1 0 0 0 0
39 34 1 0 0 0 0
34 40 1 0 0 0 0
39 41 1 0 0 0 0
38 42 1 0 0 0 0
35 31 1 0 0 0 0
37 43 1 0 0 0 0
43 44 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 43 44
M SBL 1 1 47
M SMT 1 CH2OH
M SBV 1 47 -4.7756 5.0344
S SKP 8
ID FL6DAGGS0003
KNApSAcK_ID C00009022
NAME Leucodelphinidin 3-O-(beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranoside)
CAS_RN 76520-51-9
FORMULA C27H34O17
EXACTMASS 630.179599662
AVERAGEMASS 630.54866
SMILES C(C)(O1)C(OC(O5)C(O)C(O)C(C5CO)O)C(C(O)C(OC(C(c(c4)cc(c(c(O)4)O)O)2)C(O)c(c3O)c(cc(c3)O)O2)1)O
M END
