Mol:FLIHALNP0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
27 30 0 0 0 0 0 0 0 0999 V2000
-1.4742 0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4742 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9179 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3616 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3616 0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9179 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7510 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7510 0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 0.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 -0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9019 -1.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4966 -0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4966 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9019 0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0303 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0303 0.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 0.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9019 0.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0908 -1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5864 0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5864 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5864 1.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0908 0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3544 -0.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6399 -0.8602 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 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
8 11 1 0 0 0 0
11 12 2 0 0 0 0
12 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 11 1 0 0 0 0
2 17 1 0 0 0 0
1 18 1 0 0 0 0
9 19 2 0 0 0 0
16 20 1 0 0 0 0
14 21 1 0 0 0 0
18 22 1 0 0 0 0
22 23 1 0 0 0 0
23 17 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
3 26 1 0 0 0 0
26 27 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 26 27
M SBL 1 1 29
M SMT 1 OCH3
M SBV 1 29 -6.4234 4.1871
S SKP 8
ID FLIHALNP0001
KNApSAcK_ID C00010041
NAME Isoglycycoumarin
CAS_RN 117038-82-1
FORMULA C21H20O6
EXACTMASS 368.125988372
AVERAGEMASS 368.37989999999996
SMILES C(=C(c(c4)c(O)cc(O)c4)3)c(c(OC(=O)3)1)c(c(C2)c(OC(C2)(C)C)c1)OC
M END
