Mol:FLIAE8NS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
23 26 0 0 0 0 0 0 0 0999 V2000
-1.2016 0.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2016 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7358 -0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2701 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2701 0.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7358 0.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1957 -0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6615 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6615 0.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1957 0.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1273 -0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5930 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1273 -0.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5930 -0.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0588 -0.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0588 -0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1957 -0.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7498 0.8192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0588 0.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7017 -0.0978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5930 0.6721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2276 -0.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5132 -0.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 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 5 1 0 0 0 0
8 11 1 0 0 0 0
11 12 2 0 0 0 0
11 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 12 1 0 0 0 0
7 17 2 0 0 0 0
1 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 2 1 0 0 0 0
12 21 1 0 0 0 0
3 22 1 0 0 0 0
22 23 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 22 23
M SBL 1 1 25
M SMT 1 OCH3
M SBV 1 25 -5.3296 4.3800
S SKP 8
ID FLIAE8NS0001
KNApSAcK_ID C00002509
NAME Betavulgarin;2'-Hydroxy-5-methoxy-6,7-methylenedioxyisoflavone
CAS_RN 51068-94-1
FORMULA C17H12O6
EXACTMASS 312.063388116
AVERAGEMASS 312.27358
SMILES COc(c21)c(C(=O)3)c(OC=C(c(c4)c(O)ccc4)3)cc(OCO2)1
M END
