Mol:FL3FAAGN0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-1.4170 0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4170 0.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8607 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3044 0.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3044 0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8607 1.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2519 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8082 0.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8082 0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2519 1.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2519 -0.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 1.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9313 0.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4982 1.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4982 1.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9313 2.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 1.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9731 1.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0651 2.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8607 -0.7282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5332 0.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0985 0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4726 0.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7861 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3075 0.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9469 0.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4216 0.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7761 0.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1139 -0.1926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7221 1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3782 2.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7221 0.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3783 0.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3783 -0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8566 -0.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8566 -1.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3783 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9000 -1.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9000 -0.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3783 -2.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4216 -1.4372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9833 1.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7802 1.2373 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 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 5 1 0 0 0 0
7 11 2 0 0 0 0
9 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
1 18 1 0 0 0 0
15 19 1 0 0 0 0
20 3 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
18 24 1 0 0 0 0
19 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 34 1 0 0 0 0
37 40 1 0 0 0 0
38 41 1 0 0 0 0
26 42 1 0 0 0 0
42 43 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 42 43
M SBL 1 1 46
M SMT 1 ^CH2OH
M SBV 1 46 -6.5025 4.1049
S SKP 8
ID FL3FAAGN0002
KNApSAcK_ID C00004184
NAME Apigenin 7-glucoside-4'-trans-caffeate
CAS_RN 20196-92-3
FORMULA C30H26O13
EXACTMASS 594.137340918
AVERAGEMASS 594.51964
SMILES C(Oc(c2)cc(O)c(C3=O)c(OC(c(c5)ccc(c5)OC(C=Cc(c4)ccc(O)c4O)=O)=C3)2)(C1O)OC(C(O)C1O)CO
M END
