Mol:PR100803
From Metabolomics.JP
ACD/Labs04270908592D
42 46 0 0 1 0 0 0 0 0 1 V2000
9.6023 -8.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6023 -9.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4320 -9.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2617 -9.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2617 -8.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4320 -7.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4320 -10.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6023 -10.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6023 -11.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7725 -12.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7725 -13.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6023 -13.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4320 -13.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4320 -12.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4320 -6.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7725 -9.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9428 -11.9182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9428 -13.8344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2617 -13.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6023 -14.7925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7725 -7.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0915 -7.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9212 -8.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9212 -9.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7510 -9.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5807 -9.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5807 -8.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7510 -7.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4105 -9.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2402 -9.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2402 -8.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4105 -7.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7510 -10.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4105 -10.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0700 -7.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8997 -8.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7295 -7.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7295 -6.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8997 -6.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0700 -6.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5621 -6.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3947 -6.6486 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 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 1 1 0 0 0 0
3 7 1 6 0 0 0
8 7 1 0 0 0 0
9 8 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 9 1 0 0 0 0
6 15 1 1 0 0 0
2 16 1 1 0 0 0
10 17 1 1 0 0 0
11 18 1 1 0 0 0
13 19 1 1 0 0 0
12 20 1 6 0 0 0
1 21 1 6 0 0 0
5 22 1 6 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 23 1 0 0 0 0
26 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 27 1 0 0 0 0
25 33 1 0 0 0 0
29 34 2 0 0 0 0
31 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 35 1 0 0 0 0
38 41 1 0 0 0 0
41 42 1 0 0 0 0
S SKP 7
CAS_RN 480-36-4
NAME Linarin
ID PR100803
FORMULA C28H32O14
EXACTMASS 592.179205732
AVERAGEMASS 592.54528
SMILES c(O)(c3)c(C(=O)2)c(cc3OC(O4)C(O)C(O)C(O)C(COC(O5)C(O)C(C(C5C)O)O)4)OC(=C2)c(c1)ccc(OC)c1
M END
