Mol:FLIF3LNF0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
29 34 0 0 0 0 0 0 0 0999 V2000
-1.3867 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3867 0.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4552 0.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4552 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 0.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0106 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4764 0.1522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4764 0.6900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0106 0.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9422 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4080 0.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4080 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9422 0.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9422 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4080 -0.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8737 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8737 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5198 -1.4496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0547 -1.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2734 -1.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4764 1.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4764 -0.4858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1901 -0.4036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9537 0.8419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2734 0.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9040 -0.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6881 1.5058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2964 2.4259 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 1 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
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 9 1 0 0 0 0
11 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 12 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 17 1 0 0 0 0
9 22 1 1 0 0 0
8 23 1 1 0 0 0
7 24 2 0 0 0 0
1 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 2 1 0 0 0 0
6 28 1 0 0 0 0
28 29 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 28 29
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 -0.6881 1.5058
S SKP 8
ID FLIF3LNF0001
KNApSAcK_ID C00002556
NAME Pachyrrhizone
CAS_RN 42485-00-7
FORMULA C20H14O7
EXACTMASS 366.073952802
AVERAGEMASS 366.32096
SMILES O(C)c(c26)c(o1)c(cc2C(=O)[C@@]([C@]5([H])O6)([H])c(c3)c(OC5)cc(O4)c(OC4)3)cc1
M END
