Mol:FL3FACCS0060
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
42 46 0 0 0 0 0 0 0 0999 V2000
3.5040 0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 0.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0751 0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0751 -0.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 -1.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5040 -0.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3606 0.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6461 0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6461 -0.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3606 -1.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 -1.6559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3054 0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0198 0.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7343 0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7343 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0198 1.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3054 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4178 1.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3606 -1.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0444 0.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3958 0.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2072 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7945 -1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9962 -0.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2027 -1.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6153 -0.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4137 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5707 0.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6904 -0.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2432 -0.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2145 -1.5613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1176 0.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5296 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1176 1.8352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3534 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8303 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6553 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0678 1.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6553 0.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8303 0.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8917 1.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4178 0.6081 0.0000 C 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
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
38 41 1 0 0 0 0
32 28 1 0 0 0 0
35 36 2 0 0 0 0
35 40 1 0 0 0 0
41 42 1 0 0 0 0
S SKP 8
ID FL3FACCS0060
KNApSAcK_ID C00014102
NAME Perfoliatumin B;Isoorientin 6''-O-p-methoxybenzoate
CAS_RN 325772-32-5
FORMULA C29H26O13
EXACTMASS 582.137340918
AVERAGEMASS 582.5089399999999
SMILES c(c5O)(ccc(c5)C(O1)=CC(=O)c(c(O)2)c(cc(O)c2C(C4O)OC(C(C(O)4)O)COC(c(c3)ccc(OC)c3)=O)1)O
M END
