Mol:FL7AAAGL0027
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
53 58 0 0 0 0 0 0 0 0999 V2000
-1.5627 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5627 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0064 0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0064 1.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1062 0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6625 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6625 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1062 1.5732 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.2186 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7856 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3525 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3525 2.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7856 2.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2186 2.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1188 1.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9194 2.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0064 -0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0786 -0.1110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2360 0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9352 -0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5137 -0.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0956 -0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3965 0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8180 0.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6773 0.0394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0562 0.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8306 -0.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6472 -0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3302 -0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9590 -1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4245 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 -0.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2835 -0.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7511 -0.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8440 -0.8213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5376 -1.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1182 -1.3209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8378 -1.0432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5484 -1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0332 -1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7389 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2496 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9604 -1.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3820 -1.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0928 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3820 -2.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9604 -2.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5153 -2.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8440 -2.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1496 0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3527 -0.1025 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 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 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 11 1 0 0 0 0
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
20 8 1 0 0 0 0
21 22 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 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
24 30 1 0 0 0 0
22 20 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 19 1 0 0 0 0
30 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 44 1 0 0 0 0
47 50 1 0 0 0 0
41 51 2 0 0 0 0
36 52 1 0 0 0 0
52 53 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 52 53
M SBL 1 1 57
M SMT 1 ^CH2OH
M SBV 1 57 -7.1545 6.8212
S SKP 8
ID FL7AAAGL0027
KNApSAcK_ID C00006766
NAME Bisdemalonylmonardaein
CAS_RN 167936-45-0
FORMULA C36H37O17
EXACTMASS 741.203074758
AVERAGEMASS 741.66878
SMILES OC(C1O)C(CO)OC(Oc(c24)cc(cc([o+1]c(c(OC(O5)C(O)C(C(O)C5COC(=O)C=Cc(c6)ccc(c6)O)O)c4)c(c3)ccc(c3)O)2)O)C1O
M END
