Mol:FL2F19NC0001
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
33 37 0 0 0 0 0 0 0 0999 V2000
-0.4107 -1.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4107 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1456 -1.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7019 -1.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7019 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1456 -0.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2580 -0.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8250 -0.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3919 -0.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3919 0.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8250 0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2580 0.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1456 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7019 0.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9670 -0.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5233 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5233 -1.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9670 -1.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1006 0.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7394 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0007 -0.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8393 0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3167 1.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8730 1.0683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3919 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5319 0.3728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5865 1.3975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0101 1.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4838 2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0128 1.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0128 2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4511 1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3415 0.8263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 2 1 0 0 0 0
5 7 1 6 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 7 1 0 0 0 0
3 13 2 0 0 0 0
5 14 1 1 0 0 0
2 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 1 1 0 0 0 0
15 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 16 1 0 0 0 0
19 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 20 1 0 0 0 0
20 25 1 1 0 0 0
19 26 1 1 0 0 0
22 27 1 1 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
27 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
22 33 1 0 0 0 0
S SKP 8
ID FL2F19NC0001
KNApSAcK_ID C00008373
NAME Purpurin
CAS_RN 75775-33-6
FORMULA C23H22O6
EXACTMASS 394.141638436
AVERAGEMASS 394.41718000000003
SMILES c(c5)ccc(c5)C(O4)(CC(=O)c(c41)ccc(O3)c1C(C32[H])([H])C(OC(C)=O)([H])C(O2)(C)C)[H]
M END
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