Mol:FL1AAGGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-0.5792 0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5792 0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0984 1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6177 0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6177 0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0984 0.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0090 0.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3434 0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0090 1.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1368 1.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7851 0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9693 0.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5699 0.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8701 0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5699 1.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9693 1.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4696 0.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1353 -0.4060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8696 1.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0984 -0.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8696 -0.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9558 -0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5846 -1.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0501 -1.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5344 -1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9091 -0.7624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3768 -1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4696 -1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1633 -1.3789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7439 -1.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7752 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9783 -0.4385 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
1 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 2 1 0 0 0 0
4 10 1 0 0 0 0
8 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 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
15 18 1 0 0 0 0
7 19 2 0 0 0 0
16 20 1 0 0 0 0
6 21 1 0 0 0 0
14 22 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
26 21 1 0 0 0 0
28 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 ^CH2OH
M SBV 1 35 -7.5529 6.7739
S SKP 8
ID FL1AAGGS0001
KNApSAcK_ID C00008059
NAME Bractein
CAS_RN 22684-08-8
FORMULA C21H20O12
EXACTMASS 464.095476104
AVERAGEMASS 464.37629999999996
SMILES C(C1Oc(c42)cc(O)cc2oc(c4=O)=Cc(c3)cc(O)c(O)c3O)(O)C(O)C(O)C(O1)CO
M END
