Mol:FL1C1ANI0013
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
34 35 0 0 0 0 0 0 0 0999 V2000
1.1774 -0.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1774 -0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7337 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2900 -0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2900 -0.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7337 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0796 -0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4767 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6357 -1.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1966 -0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6357 -1.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1966 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7493 0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3019 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3019 -0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7493 -1.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8463 -0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7493 -1.9087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8544 0.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8544 -1.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4058 -0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9571 -1.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5084 -0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9571 -1.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7337 0.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2898 0.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2898 1.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7337 1.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8459 1.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8461 -1.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4010 -0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9547 -1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5084 -0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9547 -1.9238 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
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
17 5 1 0 0 0 0
18 16 1 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
6 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
4 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
S SKP 8
ID FL1C1ANI0013
KNApSAcK_ID C00007074
NAME Sophoradin
CAS_RN 23057-54-7
FORMULA C30H36O4
EXACTMASS 460.26135963999997
AVERAGEMASS 460.60444
SMILES c(c(O)1)(C(C=Cc(c2)cc(CC=C(C)C)c(c(CC=C(C)C)2)O)=O)ccc(c1CC=C(C)C)O
M END
