Mol:FL3FA9GS0006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
41 45 0 0 0 0 0 0 0 0999 V2000
1.1218 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1218 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6781 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2344 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2344 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6781 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7907 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3470 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3470 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7907 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7907 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9031 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4701 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0370 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0370 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4701 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9031 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6781 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5657 0.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7441 0.2081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2883 -0.3935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6319 -0.1383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0014 -0.1315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4588 0.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0330 0.0258 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.3751 -0.1562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9988 -0.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2558 -0.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1984 3.2478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4915 2.5521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9423 2.1114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6198 1.5663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4512 2.1950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0008 2.5409 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.8294 3.6121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8767 3.1502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3010 1.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3128 0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9108 1.4570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6338 2.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6338 3.4586 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 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
1 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 19 1 0 0 0 0
29 30 1 1 0 0 0
30 31 1 1 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 29 1 0 0 0 0
29 35 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
25 38 1 0 0 0 0
38 39 1 0 0 0 0
39 32 1 0 0 0 0
34 40 1 0 0 0 0
40 41 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 SVB 1 44 -3.5919 0.8094
S SKP 8
ID FL3FA9GS0006
KNApSAcK_ID C00004114
NAME Chrysin 7-gentiobioside
CAS_RN 88640-89-5
FORMULA C27H30O14
EXACTMASS 578.163555668
AVERAGEMASS 578.5187000000001
SMILES C(CO[C@@H]([C@H]5O)OC([C@@H]([C@H](O)5)O)CO)(O1)[C@H](O)[C@@H]([C@H](O)[C@H](Oc(c4)cc(c2c(O)4)OC(c(c3)cccc3)=CC2=O)1)O
M END
