Mol:FL3FACCS0058
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
3.8267 0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1122 0.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3978 0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3978 -0.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1122 -1.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8267 -0.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6833 0.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9688 0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9688 -0.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6833 -1.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1122 -1.6559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6281 0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3425 0.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0570 0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0570 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3425 1.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6281 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7405 1.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6833 -1.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2783 0.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7185 0.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8845 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4718 -1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6735 -0.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1200 -1.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2926 -0.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0910 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2480 0.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3677 -0.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9205 -0.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8918 -1.5613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7949 0.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2069 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7949 1.8352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0307 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4427 0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2666 0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6791 1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5041 1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9166 0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5041 -0.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6791 -0.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7405 0.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9160 1.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 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 1 0 0 0 0
6 1 2 0 0 0 0
3 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 4 1 0 0 0 0
5 11 2 0 0 0 0
1 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
10 19 1 0 0 0 0
8 20 1 0 0 0 0
14 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
27 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
25 9 1 0 0 0 0
31 24 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 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 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 37 1 0 0 0 0
40 43 1 0 0 0 0
39 44 1 0 0 0 0
32 28 1 0 0 0 0
S SKP 8
ID FL3FACCS0058
KNApSAcK_ID C00014100
NAME Isoorientin 6''-O-caffeate
CAS_RN 172377-88-7
FORMULA C30H26O14
EXACTMASS 610.13225554
AVERAGEMASS 610.51904
SMILES c(c5)c(cc(O)c(O)5)C(=C4)Oc(c3)c(C(=O)4)c(c(c3O)C(C1O)OC(COC(=O)C=Cc(c2)ccc(O)c2O)C(C1O)O)O
M END
