Mol:FLIA1CGS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 48 0 0 0 0 0 0 0 0999 V2000
-0.1612 1.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3952 0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9515 1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5075 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5075 0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0843 -0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6610 0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6610 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0843 1.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3954 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9515 -0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0843 -0.7595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2374 -0.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2374 -0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7887 -1.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3401 -0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3401 -0.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7887 0.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1337 1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7625 0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2280 0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7123 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0871 1.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5547 0.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6476 0.8056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3412 0.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9218 0.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9211 -1.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5542 -1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8132 -1.1564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2993 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9282 -0.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3937 -0.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8779 -0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2527 0.2725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7203 0.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8132 -0.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5068 -0.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0874 -0.6221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1187 0.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3219 0.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9531 1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1562 1.5245 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 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
15 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 16 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 26 1 0 0 0 0
36 40 1 0 0 0 0
40 41 1 0 0 0 0
24 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 40 41
M SBL 1 1 45
M SMT 1 ^CH2OH
M SBV 1 45 -8.8456 4.6326
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 42 43
M SBL 2 1 47
M SMT 2 ^CH2OH
M SBV 2 47 -8.8456 4.6326
S SKP 8
ID FLIA1CGS0002
KNApSAcK_ID C00010086
NAME Pseudobaptigenin 7-O-laminaribioside
CAS_RN -
FORMULA C28H30O15
EXACTMASS 606.15847029
AVERAGEMASS 606.5288
SMILES C(C(Oc(c3)ccc(C(=O)4)c3OC=C4c(c6)cc(c(c6)5)OCO5)1)(O)C(OC(O2)C(C(C(C2CO)O)O)O)C(O)C(CO)O1
M END
