Mol:FL5FAAGI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-0.5618 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5618 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0055 -0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5508 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5508 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0055 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1071 -0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6634 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6634 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1071 0.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1071 -0.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2195 0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7865 0.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3534 0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3534 1.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7865 1.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2195 1.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1179 0.9522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0055 -0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2195 -0.3323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9376 1.9257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4602 0.8045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0333 0.2409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4185 0.4800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8253 0.4864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2564 0.9176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8844 0.6921 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.0092 0.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6988 0.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0662 -0.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1179 -0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1179 -0.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6728 -1.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6728 -1.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2277 -0.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2265 -1.6131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1196 1.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0976 1.6266 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 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 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
1 18 1 0 0 0 0
3 19 1 0 0 0 0
8 20 1 0 0 0 0
15 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
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 18 1 0 0 0 0
2 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
27 37 1 0 0 0 0
37 38 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 37 38
M SBL 1 1 40
M SMT 1 CH2OH
M SVB 1 40 -3.1196 1.4179
S SKP 8
ID FL5FAAGI0001
KNApSAcK_ID C00005804
NAME Phellatin
CAS_RN 32507-68-9
FORMULA C26H30O12
EXACTMASS 534.173726424
AVERAGEMASS 534.5092
SMILES OC(C(=O)1)=C(c(c4)ccc(O)c4)Oc(c2)c1c(c(c2O[C@@H]([C@H]3O)OC(CO)[C@H](O)[C@@H]3O)CCC(C)(C)O)O
M END
