Mol:FL5FABGI0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
48 52 0 0 0 0 0 0 0 0999 V2000
-3.8211 0.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8211 -0.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2648 -0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7085 -0.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7085 0.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2648 0.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1522 -0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5959 -0.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5959 0.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1522 0.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1522 -0.9996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0398 0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4728 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0942 0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0942 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4728 1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0398 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2648 -1.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0398 -0.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4320 0.6633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2648 1.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8209 1.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8209 2.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3770 2.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2648 2.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0417 -1.7840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5865 -2.1467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3871 -1.4492 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.5865 -0.7475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0417 -0.3847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1575 -1.0822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9279 -1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1196 -2.3862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4349 -2.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0074 -1.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0176 -0.7120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4600 -1.2960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0970 -1.0483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7117 -1.0416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2651 -0.5948 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.7077 -0.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7703 -1.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4621 -1.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7029 -1.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8698 1.8204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 1.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4419 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9097 0.5865 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
8 19 1 0 0 0 0
1 20 1 0 0 0 0
6 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
27 26 1 1 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 1 0 0 0
31 26 1 1 0 0 0
31 32 1 0 0 0 0
26 33 1 0 0 0 0
27 34 1 0 0 0 0
28 35 1 0 0 0 0
30 19 1 0 0 0 0
36 37 1 1 0 0 0
37 38 1 1 0 0 0
39 38 1 1 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 36 1 0 0 0 0
37 42 1 0 0 0 0
38 43 1 0 0 0 0
32 36 1 0 0 0 0
39 44 1 0 0 0 0
15 45 1 0 0 0 0
45 46 1 0 0 0 0
40 47 1 0 0 0 0
47 48 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 47 48
M SBL 2 1 51
M SMT 2 CH2OH
M SVB 2 51 3.6351 -0.5151
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 45 46
M SBL 1 1 49
M SMT 1 OCH3
M SVB 1 49 0.8698 1.8204
S SKP 8
ID FL5FABGI0004
KNApSAcK_ID C00005821
NAME Sagittatoside A
CAS_RN 118525-35-2
FORMULA C33H40O15
EXACTMASS 676.23672061
AVERAGEMASS 676.6617
SMILES C([C@H]1O)(O[C@H](O[C@@H]([C@H](O)5)[C@H](OC([C@H]5O)C)OC(C3=O)=C(c(c4)ccc(c4)OC)Oc(c32)c(c(cc(O)2)O)CC=C(C)C)[C@@H]([C@@H]1O)O)CO
M END
