Mol:FL7AAGGL0072
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
52 58 0 0 0 0 0 0 0 0999 V2000
0.1950 0.4125 -7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5195 0.8250 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2340 0.4125 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5195 1.6500 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9485 0.8250 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2340 -0.4125 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1950 2.0626 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2340 2.0625 -7.9733 O 0 3 0 0 0 5 0 0 0 0 0 0
-1.9485 1.6500 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6630 0.4125 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9486 -0.8250 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1949 2.8875 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9095 1.6501 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6630 2.0625 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6630 -0.4125 -7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3775 0.8250 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9485 -1.6500 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9095 3.3000 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6239 2.0625 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3774 1.6500 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2341 -2.0625 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6631 -2.0625 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6239 2.8875 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9094 4.1250 -7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3384 1.6500 -7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0919 2.0625 -7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2341 -2.8876 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6630 -2.8875 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3384 3.3000 -7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9486 -3.3000 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9486 -4.1250 -7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0919 -0.2666 -6.4550 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6701 -1.7173 7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0565 -1.0480 7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3136 -1.2604 7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5659 -1.0480 7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1794 -1.7173 7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9225 -1.5050 7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6604 -2.6897 7.5436 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4475 -2.2956 7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3856 -1.5046 7.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9012 -1.1358 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4293 0.3271 -4.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5641 0.9096 -2.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1778 0.2404 -2.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9207 0.4527 -2.7813 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6683 0.2404 -2.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0548 0.9096 -2.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3118 0.6973 -2.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8033 0.8909 -3.2109 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6177 1.2272 -2.7813 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8487 0.6969 -2.7813 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 2 0
7 13 1 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 1 0
13 19 2 0
14 20 2 0
16 20 1 0
17 21 2 0
17 22 1 0
18 23 2 0
18 24 1 0
19 23 1 0
19 25 1 0
20 26 1 0
21 27 1 0
22 28 2 0
23 29 1 0
27 30 2 0
28 30 1 0
30 31 1 0
34 33 1 1
34 35 1 0
35 36 1 0
37 36 1 0
37 38 1 1
38 33 1 1
33 39 1 0
38 40 1 0
37 41 1 0
36 42 1 0
32 34 1 0
44 45 1 0
45 46 1 1
46 47 1 1
48 47 1 1
48 49 1 0
49 44 1 0
44 50 1 0
49 51 1 0
47 43 1 0
48 52 1 0
32 43 1 0
45 1 1 0
M CHG 1 8 1
S SKP 9
AUTODRAW FALSE
ID FL7AAGGL0072
KNApSAcK_ID
NAME Pyranodelphinin C
CAS_RN 487021-50-1
FORMULA C35H35O17
EXACTMASS 727.187424694
AVERAGEMASS 727.6422
SMILES C(O4)(c(c7)ccc(O)c7)=Cc(c53)c(c(c(c6)cc(O)c(O)c6O)[o+1]c3cc(cc45)O)OC(C1O)OC(COC(C2O)OC(C(O)C2O)C)C(O)C(O)1
M END
