Mol:FL5FFAGS0013
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-0.2369 -0.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2369 -1.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3194 -1.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8757 -1.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8757 -0.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3194 -0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4320 -1.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9883 -1.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9883 -0.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4320 -0.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4320 -1.8865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6888 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2558 -0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8228 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8228 0.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2558 1.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6888 0.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3194 -2.0278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4296 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5516 -1.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9014 -0.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3194 0.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8156 0.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2856 1.0662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8792 1.2147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.3078 1.6563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.8378 1.3504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2442 1.2018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5294 1.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3078 2.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5931 0.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6140 1.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8563 -0.3587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2134 -0.6296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8060 -0.1220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3022 0.1761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8833 0.3319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2029 -0.1760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.4296 -0.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7662 -0.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2133 -0.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1315 0.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6013 0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6013 0.5332 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
20 8 1 0 0 0 0
4 3 1 0 0 0 0
1 21 1 0 0 0 0
6 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
27 29 1 0 0 0 0
26 30 1 0 0 0 0
28 31 1 0 0 0 0
25 32 1 0 0 0 0
24 22 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 1 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 33 1 0 0 0 0
33 39 1 0 0 0 0
34 40 1 0 0 0 0
35 41 1 0 0 0 0
36 42 1 0 0 0 0
42 31 1 0 0 0 0
38 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 SVB 1 47 -3.6013 0.5259
S SKP 8
ID FL5FFAGS0013
KNApSAcK_ID C00005349
NAME Herbacetin 8-gentiobioside
CAS_RN 69640-76-2
FORMULA C27H30O17
EXACTMASS 626.148299534
AVERAGEMASS 626.5169000000001
SMILES c(O1)(c3O[C@@H](O4)C(O)C(O)[C@H](O)[C@H](CO[C@@H]([C@H]5O)OC([C@@H]([C@H](O)5)O)CO)4)c(c(cc(O)3)O)C(C(=C1c(c2)ccc(O)c2)O)=O
M END
