Mol:FL5F1GNS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
26 29 0 0 0 0 0 0 0 0999 V2000
-2.2827 -0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2827 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7264 -1.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1701 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1701 -0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7264 0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6138 -1.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0575 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0575 -0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6138 0.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6138 -1.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4986 0.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0655 -0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6325 0.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6325 0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0655 1.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4986 0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2552 -0.0887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6400 0.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2552 0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8085 -1.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6745 -1.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8063 1.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5816 1.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6400 0.4113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1401 1.2773 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 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
14 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 15 1 0 0 0 0
8 21 1 0 0 0 0
21 22 1 0 0 0 0
16 23 1 0 0 0 0
23 24 1 0 0 0 0
1 25 1 0 0 0 0
25 26 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 25 26
M SBL 3 1 28
M SMT 3 OCH3
M SVB 3 28 -2.64 0.4113
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 23 24
M SBL 2 1 26
M SMT 2 OCH3
M SVB 2 26 1.3489 1.6718
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 21 22
M SBL 1 1 24
M SMT 1 OCH3
M SVB 1 24 0.1527 -1.0348
S SKP 8
ID FL5F1GNS0002
KNApSAcK_ID C00005049
NAME Kanugin
CAS_RN 574-03-8
FORMULA C19H16O7
EXACTMASS 356.089602866
AVERAGEMASS 356.32614
SMILES c(c12)c(C(O4)=C(C(c(c43)ccc(OC)c3)=O)OC)cc(c1OCO2)OC
M END
