Mol:FL4DAAGP0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
37 41 0 0 0 0 0 0 0 0999 V2000
-2.4447 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9238 -0.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4029 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4029 0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9238 0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4447 0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8820 -0.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3611 -0.3135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3611 0.2879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8820 0.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8820 -1.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2186 0.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7473 0.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7473 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2186 1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8953 0.5752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1071 -0.8902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8047 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9238 -1.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4983 -0.6262 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.1056 -1.3063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8607 -1.0905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6204 -1.3063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0131 -0.6262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2580 -0.8419 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.7690 -0.8216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5689 -0.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3932 -0.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9238 1.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3943 1.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 1.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1717 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4461 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4461 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5896 -2.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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 2 0 0 0 0
6 1 1 0 0 0 0
3 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 4 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 6 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
6 18 1 0 0 0 0
8 19 1 1 0 0 0
15 20 1 0 0 0 0
2 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
23 19 1 0 0 0 0
5 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 18 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
25 36 1 0 0 0 0
36 37 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 36 37
M SBL 1 1 40
M SMT 1 CH2OH
M SVB 1 40 3.4461 -1.6357
S SKP 8
ID FL4DAAGP0001
KNApSAcK_ID C00008730
NAME Phellodendroside
CAS_RN 40451-69-2
FORMULA C26H30O11
EXACTMASS 518.1788118019999
AVERAGEMASS 518.5098
SMILES c(O)(c5)ccc(c5)[C@@H](O1)[C@@H](O[C@@H](C(O)4)O[C@@H]([C@@H](C(O)4)O)CO)C(c(c2O)c1c(C3)c(OC(C3)(C)C)c2)=O
M END
