Mol:FL1CACNP0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
40 43 0 0 0 0 0 0 0 0999 V2000
2.5722 0.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5722 0.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1285 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6848 0.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6848 0.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1285 0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4390 0.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9953 -0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8829 -0.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3220 0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8829 -0.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3220 0.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2307 0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 0.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2307 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2307 -0.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3358 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3358 0.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8746 0.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8746 1.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3220 1.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2307 1.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0486 2.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2732 1.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9533 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5256 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0978 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0978 -1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5256 -1.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9533 -1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5256 0.3558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6694 -0.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2409 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6694 0.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6694 -1.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5256 -2.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3818 -1.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2409 0.9712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2409 -0.3133 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 1 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
2 8 1 0 0 0 0
10 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 10 1 0 0 0 0
16 17 1 0 0 0 0
15 18 1 0 0 0 0
14 19 1 0 0 0 0
12 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 13 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
18 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 26 1 0 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
29 36 1 0 0 0 0
30 37 1 0 0 0 0
31 38 1 0 0 0 0
5 39 1 0 0 0 0
4 40 1 0 0 0 0
S SKP 8
ID FL1CACNP0001
KNApSAcK_ID C00007160
NAME 3,4-Dihydroxyrottlerin
CAS_RN 24650-82-6
FORMULA C30H28O10
EXACTMASS 548.168247116
AVERAGEMASS 548.53732
SMILES C(c(c4)ccc(c4O)O)=CC(c(c2O)c(c1c(O)c2Cc(c3O)c(O)c(c(c(C(C)=O)3)O)C)OC(C)(C)C=C1)=O
M END
