Mol:FLIA3AGS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-0.3559 1.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2004 0.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7567 1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3128 0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3128 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8895 -0.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4662 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4662 0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8895 1.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2006 0.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7567 -0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8895 -0.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0426 -0.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0426 -0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5939 -1.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1453 -0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1453 -0.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5939 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4598 0.7973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1136 0.3403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6150 0.5341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0954 0.5284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4835 0.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9928 0.7061 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.8468 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4404 -0.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3293 0.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4728 -1.8519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9002 -1.8804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7282 -1.3739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3897 -0.9795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9155 -1.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1028 -1.5528 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.7887 -2.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7806 -2.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1772 -1.4633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8330 -1.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5952 -1.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0114 -1.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8774 -1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2624 1.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6242 2.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0347 1.5741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4712 2.4738 0.0000 C 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 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 4 1 0 0 0 0
2 10 1 0 0 0 0
10 11 2 0 0 0 0
11 5 1 0 0 0 0
6 12 2 0 0 0 0
7 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 1 1 0 0 0 0
28 29 1 1 0 0 0
29 30 1 1 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 28 1 0 0 0 0
28 34 1 0 0 0 0
29 35 1 0 0 0 0
30 36 1 0 0 0 0
31 26 1 0 0 0 0
33 37 1 0 0 0 0
37 38 1 0 0 0 0
16 39 1 0 0 0 0
39 40 1 0 0 0 0
24 41 1 0 0 0 0
41 42 1 0 0 0 0
3 43 1 0 0 0 0
43 44 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 41 42
M SBL 4 1 45
M SMT 4 CH2OH
M SVB 4 45 -2.2624 1.4332
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 37 38
M SBL 3 1 41
M SMT 3 CH2OH
M SVB 3 41 -4.4693 0.6082
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 43 44
M SBL 2 1 47
M SMT 2 OCH3
M SVB 2 47 1.0347 1.5741
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 39 40
M SBL 1 1 43
M SMT 1 OCH3
M SVB 1 43 4.3394 -1.1616
S SKP 8
ID FLIA3AGS0003
KNApSAcK_ID C00010096
NAME 8-O-Methylretusin 7-O-laminaribioside
CAS_RN 56222-46-9
FORMULA C29H34O15
EXACTMASS 622.189770418
AVERAGEMASS 622.5712599999999
SMILES O([C@@H]([C@H]5O)OC([C@@H]([C@H](O)5)O)CO)[C@H]([C@H](O)1)[C@H](C(O[C@H]1Oc(c4OC)ccc(c24)C(C(c(c3)ccc(OC)c3)=CO2)=O)CO)O
M END
