Mol:FL1C3CGS0012
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 46 0 0 0 0 0 0 0 0999 V2000
-0.4768 -0.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4768 -1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0772 -1.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6312 -1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6312 -0.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0772 -0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1850 -1.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7375 -1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2888 -1.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 -1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3773 -1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9157 -1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9157 -0.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3773 -0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 -0.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1850 -2.4652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0772 -2.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0305 -0.5481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4539 -0.5765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9617 -1.8780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4539 -1.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3990 0.5831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8311 0.2552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0113 0.8857 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.8311 1.5201 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.3990 1.8480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2189 1.2175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2332 2.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4767 1.7247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9205 1.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5937 0.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0668 1.0085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7206 0.5515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2220 0.7454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7023 0.7397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0905 1.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5998 0.9174 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.5119 1.0475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0474 0.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9363 0.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3210 1.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8694 1.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8552 1.8122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 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 11 2 0 0 0 0
11 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 10 1 0 0 0 0
7 16 2 0 0 0 0
3 17 1 0 0 0 0
1 18 1 0 0 0 0
13 19 1 0 0 0 0
20 2 1 0 0 0 0
12 21 1 0 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 26 1 0 0 0 0
26 27 1 1 0 0 0
27 22 1 1 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
27 30 1 0 0 0 0
24 31 1 0 0 0 0
23 18 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 32 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
35 41 1 0 0 0 0
41 30 1 0 0 0 0
37 42 1 0 0 0 0
42 43 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 42 43
M SBL 1 1 45
M SMT 1 CH2OH
M SVB 1 45 -3.8694 1.6445
S SKP 8
ID FL1C3CGS0012
KNApSAcK_ID C00007903
NAME Okanin 4'-gentiobioside
CAS_RN 120181-05-7
FORMULA C27H32O16
EXACTMASS 612.1690349759999
AVERAGEMASS 612.53338
SMILES C(O)(C3O)[C@H](O[C@@H](CO[C@@H]([C@H]4O)OC([C@@H]([C@H](O)4)O)CO)[C@@H](O)3)Oc(c2)c(O)c(c(c2)C(C=Cc(c1)ccc(c1O)O)=O)O
M END
