Mol:FL3FCACS0032
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
1.2411 -0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5266 -0.5460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1878 -0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1878 -1.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5266 -2.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2411 -1.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9023 -0.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6168 -0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6168 -1.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9023 -2.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5266 -2.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7569 -0.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4714 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4714 0.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7569 0.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 0.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1549 0.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9023 -2.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3072 -0.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9441 -0.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2131 2.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7501 1.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2876 0.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2380 0.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7009 0.7677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1633 1.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6629 1.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5610 2.3386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8293 2.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7501 2.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7251 0.9087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7279 1.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1972 0.8599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4427 2.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4455 2.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1549 1.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1521 0.9039 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
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8 20 1 0 0 0 0
20 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
28 29 1 0 0 0 0
22 30 1 0 0 0 0
23 31 1 0 0 0 0
7 25 1 0 0 0 0
32 33 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
34 24 1 0 0 0 0
31 33 1 0 0 0 0
S SKP 8
ID FL3FCACS0032
KNApSAcK_ID C00014095
NAME Isoswertisin 3''-O-(2'''-methylbutyrate)
CAS_RN 681152-40-9
FORMULA C27H30O11
EXACTMASS 530.1788118019999
AVERAGEMASS 530.5205000000001
SMILES O=C(c24)C=C(Oc2c(c(OC)cc4O)C(O3)C(C(OC(C(CC)C)=O)C(C(CO)3)O)O)c(c1)ccc(O)c1
M END
