Mol:FL1CELNS0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
31 33 0 0 0 0 0 0 0 0999 V2000
-2.3731 0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3731 -0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8168 -0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2605 -0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2605 0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8168 0.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7042 -0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1479 -0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4082 -0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9643 -0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5253 -0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0863 -0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0863 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5253 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9643 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7042 -1.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9840 0.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3616 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9840 -0.5224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0912 -0.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 -1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9523 -0.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8183 -1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9523 0.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8183 1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 1.2222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2444 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2532 -0.8056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5388 -1.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7044 0.6395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0101 0.2270 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 11 2 0 0 0 0
11 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 10 1 0 0 0 0
7 16 2 0 0 0 0
1 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 2 1 0 0 0 0
11 20 1 0 0 0 0
20 21 1 0 0 0 0
12 22 1 0 0 0 0
22 23 1 0 0 0 0
13 24 1 0 0 0 0
24 25 1 0 0 0 0
14 26 1 0 0 0 0
26 27 1 0 0 0 0
3 28 1 0 0 0 0
28 29 1 0 0 0 0
5 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 6 SUP
M SLB 1 6 6
M SAL 6 2 30 31
M SBL 6 1 32
M SMT 6 OCH3
M SVB 6 32 -0.7044 0.6395
M STY 1 5 SUP
M SLB 1 5 5
M SAL 5 2 28 29
M SBL 5 1 30
M SMT 5 OCH3
M SVB 5 30 -2.2532 -0.8056
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 26 27
M SBL 4 1 28
M SMT 4 OCH3
M SVB 4 28 1.8057 1.2222
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 24 25
M SBL 3 1 26
M SMT 3 OCH3
M SVB 3 26 2.6471 0.6477
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 22 23
M SBL 2 1 24
M SMT 2 OCH3
M SVB 2 24 2.2899 -0.5301
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 20 21
M SBL 1 1 22
M SMT 1 OCH3
M SVB 1 22 1.0912 -0.8097
S SKP 8
ID FL1CELNS0005
KNApSAcK_ID C00007033
NAME 2,3,4,5,2',6'-Hexamethoxy-3',4'-methylenedioxychalcone
CAS_RN 121697-06-1
FORMULA C22H24O9
EXACTMASS 432.14203236599997
AVERAGEMASS 432.42056
SMILES c(O1)(c3)c(c(c(c(OC)3)C(=O)C=Cc(c2)c(OC)c(c(c2OC)OC)OC)OC)OC1
M END
