Mol:FLIE1AGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
31 35 0 0 0 0 0 0 0 0999 V2000
-1.0335 0.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4772 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0791 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6352 0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6352 -0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2119 -0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7887 -0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7887 0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2119 0.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4770 -0.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0791 -0.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3650 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3650 -1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9164 -1.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4677 -1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4677 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9164 -0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0191 -1.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1786 0.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8324 0.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3338 0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8142 0.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2023 0.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7116 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0191 0.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3722 0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0481 -0.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 -1.0473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3044 0.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9172 1.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2028 0.9532 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 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 4 1 0 0 0 0
2 10 1 0 0 0 0
10 11 2 0 0 0 0
11 5 1 0 0 0 0
7 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 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
15 18 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 1 1 0 0 0 0
6 28 1 0 0 0 0
28 13 1 0 0 0 0
8 29 2 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 34
M SMT 1 ^CH2OH
M SBV 1 34 -6.9470 2.8598
S SKP 8
ID FLIE1AGS0001
KNApSAcK_ID C00010191
NAME Coumestrol 3-O-glucoside;Coumestrin
CAS_RN 92631-72-6
FORMULA C21H18O10
EXACTMASS 430.089996796
AVERAGEMASS 430.36162
SMILES c(O)(c1)ccc(c32)c(oc2c(c5)c(cc(c5)OC(O4)C(O)C(O)C(O)C4CO)OC3=O)1
M END
