Mol:FL5FAAGI0015
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-0.5793 -0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5793 -1.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0230 -1.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5333 -1.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5333 -0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0230 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0896 -1.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6459 -1.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6459 -0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0896 -0.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0896 -1.8888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 -0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 -0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3360 -0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3360 0.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 0.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 0.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0230 -2.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 -1.3878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1297 0.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0230 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5513 0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5513 1.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0788 1.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0237 1.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5513 2.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1354 -0.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5044 -0.1721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0527 -0.7683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4023 -0.5154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7241 -0.5877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2307 -0.0525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7998 -0.3528 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.1297 -0.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 -0.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0296 -1.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7971 0.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6605 0.6503 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
3 18 1 0 0 0 0
8 19 1 0 0 0 0
20 15 1 0 0 0 0
6 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
1 27 1 0 0 0 0
28 29 1 1 0 0 0
29 30 1 1 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 28 1 0 0 0 0
28 34 1 0 0 0 0
29 35 1 0 0 0 0
30 36 1 0 0 0 0
31 27 1 0 0 0 0
33 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 -2.5867 0.0979
S SKP 8
ID FL5FAAGI0015
KNApSAcK_ID C00005834
NAME Amurensin
CAS_RN 641-94-1
FORMULA C26H30O12
EXACTMASS 534.173726424
AVERAGEMASS 534.5092
SMILES C(Cc(c(O[C@@H]([C@H]4O)OC(CO)[C@H](O)[C@@H]4O)3)c(c(c(O)c3)1)OC(c(c2)ccc(O)c2)=C(O)C1=O)C(C)(C)O
M END
