Mol:FL7AAGGL0076
From Metabolomics.JP
FL7AAGGL0075.mol
ChemDraw12051216123D
36 40 0 0 0 0 0 0 0 0999 V2000
0.0330 -0.8250 -2.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6816 -0.4125 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3962 -0.8251 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6816 0.4126 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1107 -0.4124 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3962 -1.6502 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0331 0.8252 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3962 0.8251 -2.5962 O 0 3 0 0 0 6 0 0 0 0 0 0
-2.1107 0.4127 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8253 -0.8250 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1106 -2.0627 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0330 1.6502 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 0.4127 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8253 0.8252 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8253 -1.6501 -2.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5398 -0.4125 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1106 -2.8878 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 2.0627 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4620 0.8251 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5398 0.4127 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4620 1.6503 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 2.8878 -2.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2543 0.8252 -2.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1765 2.0628 -2.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1765 0.4126 -2.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2543 -1.6264 -2.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7446 -1.0966 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8794 -0.5141 2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4931 -1.1833 2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2359 -0.9710 2.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9837 -1.1833 2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3702 -0.5141 2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6271 -0.7264 2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1185 -0.5328 2.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9331 -0.1964 2.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1642 -0.7268 2.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
3 5 1 0
3 6 1 0
4 7 1 0
4 8 2 0
5 9 2 0
5 10 1 0
6 11 2 0
7 12 1 0
7 13 2 0
8 9 1 0
9 14 1 0
10 15 1 0
10 16 2 0
11 15 1 0
11 17 1 0
12 18 2 0
13 19 1 0
14 20 2 0
16 20 1 0
18 21 1 0
18 22 1 0
19 21 2 0
20 23 1 0
21 24 1 0
19 25 1 0
28 29 1 0
29 30 1 1
30 31 1 1
32 31 1 1
32 33 1 0
33 28 1 0
28 34 1 0
33 35 1 0
31 27 1 0
32 36 1 0
26 27 1 0
1 29 1 0
M CHG 1 8 1
S SKP 5
ID FL7AAGGL0076
FORMULA C24H23O12
EXACTMASS 503.1189512
AVERAGEMASS 503.43222
SMILES OCC(O1)C(O)C(O)C(O)C1Oc(c2c(c5)cc(O)c(O)c(O)5)c(C=4)c(c3OC(C)4)c(cc(O)c3)[o+1]2
M END
