Mol:FL5FADGL0009
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
-1.3836 -4.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7632 -4.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3089 -3.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4752 -3.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0956 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5499 -3.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0210 -2.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1873 -2.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8077 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2619 -2.4584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4628 -2.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0561 -1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5931 -0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7626 -0.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3949 0.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8579 -0.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6884 -1.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3113 -4.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6536 1.0183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9262 -4.6961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5060 -0.4121 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.1983 -0.9451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7900 -0.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3854 -0.9451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6932 -0.4121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1014 -0.5812 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.0877 0.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1438 -0.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2336 -0.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8967 -0.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8557 -2.3162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0687 -1.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5298 -1.2950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1906 -0.8213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0863 -1.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6217 -1.7894 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
5.5494 -2.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4698 -2.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8075 -0.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4129 -0.8894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7167 -1.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3410 0.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0935 0.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9443 -2.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4904 -3.2097 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
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 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
3 18 1 0 0 0 0
19 15 1 0 0 0 0
4 3 1 0 0 0 0
1 20 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
24 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
34 40 1 0 0 0 0
40 30 1 0 0 0 0
22 41 1 0 0 0 0
41 8 1 0 0 0 0
16 42 1 0 0 0 0
42 43 1 0 0 0 0
36 44 1 0 0 0 0
44 45 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 44 45
M SBL 2 1 48
M SMT 2 CH2OH
M SVB 2 48 1.5171 -1.0944
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 42 43
M SBL 1 1 46
M SMT 1 OCH3
M SVB 1 46 1.207 2.7214
S SKP 8
ID FL5FADGL0009
KNApSAcK_ID C00005546
NAME Isorhamnetin 3-gentiobioside
CAS_RN 17429-69-5
FORMULA C28H32O17
EXACTMASS 640.163949598
AVERAGEMASS 640.54348
SMILES O=C(c23)C(O[C@@H](C(O)4)O[C@H](CO[C@@H]([C@@H](O)5)OC(CO)[C@H](O)[C@@H]5O)[C@H](O)C4O)=C(Oc2cc(O)cc3O)c(c1)cc(OC)c(O)c1
M END
