Mol:FLIAAAGS0011
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
42 46 0 0 0 0 0 0 0 0999 V2000
-0.5548 1.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0015 0.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5578 1.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1139 0.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1139 0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6907 -0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2674 0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2674 0.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6907 1.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0017 0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5578 -0.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6907 -0.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8437 -0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8437 -0.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3951 -1.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9464 -0.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9464 -0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3951 0.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4978 -1.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6999 0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3537 0.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8551 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3354 0.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7236 0.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2329 0.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5403 0.4156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 0.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5694 -0.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5746 -0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1606 -1.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1292 -0.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5961 -0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1495 -0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5992 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0489 -0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0489 -1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5992 -1.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1495 -1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4978 -1.4657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5473 -0.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4385 1.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7240 1.0537 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 1 0 0 0 0
7 8 2 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
6 12 2 0 0 0 0
7 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 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
16 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
23 1 1 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 33 1 0 0 0 0
36 39 1 0 0 0 0
11 40 1 0 0 0 0
25 41 1 0 0 0 0
41 42 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 45
M SMT 1 ^CH2OH
M SBV 1 45 -6.4682 2.9603
S SKP 8
ID FLIAAAGS0011
KNApSAcK_ID C00010164
NAME Genistein 7-O-(2''-p-coumaroylglucoside)
CAS_RN 106915-84-8
FORMULA C30H26O12
EXACTMASS 578.1424262959999
AVERAGEMASS 578.5202400000001
SMILES C(O4)(C(OC(=O)C=Cc(c5)ccc(c5)O)C(C(C4CO)O)O)Oc(c1)cc(O3)c(C(C(=C3)c(c2)ccc(c2)O)=O)c1O
M END
