Mol:FL5FCCGL0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-2.4241 1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4241 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8678 0.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3115 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3115 1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8678 1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7552 0.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1989 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1989 1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7552 1.5614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7552 -0.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 1.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9242 1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4912 1.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4912 2.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9242 2.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 2.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8678 -0.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0580 2.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1953 0.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 -0.8182 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.3125 -0.4305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5255 -1.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3125 -1.9260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9839 -2.3137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7709 -1.5682 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.7910 -0.0982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -1.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3197 -3.2556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8611 -0.9201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5865 -0.9201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0651 -0.4157 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.8869 0.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1614 0.2917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6828 -0.2127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3499 0.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3019 -1.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7381 -1.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7813 -0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9242 3.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7813 1.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2812 2.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2058 -2.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2056 -2.7599 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
15 19 1 0 0 0 0
8 20 1 0 0 0 0
21 22 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 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 20 1 0 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 34 1 0 0 0 0
34 35 1 1 0 0 0
35 30 1 1 0 0 0
35 36 1 0 0 0 0
30 37 1 0 0 0 0
31 38 1 0 0 0 0
32 39 1 0 0 0 0
34 27 1 0 0 0 0
16 40 1 0 0 0 0
1 41 1 0 0 0 0
41 42 1 0 0 0 0
24 43 1 0 0 0 0
43 44 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 43 44
M SBL 2 1 47
M SMT 2 CH2OH
M SVB 2 47 0.7866 -2.6145
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 45
M SMT 1 OCH3
M SVB 1 45 -2.7813 1.859
S SKP 8
ID FL5FCCGL0002
KNApSAcK_ID C00005513
NAME Rhamnetin 3-neohesperidoside
CAS_RN 101330-77-2
FORMULA C28H32O16
EXACTMASS 624.1690349759999
AVERAGEMASS 624.54408
SMILES [C@@H]([C@H](O)1)([C@@H](C(C)O[C@@H]1OC([C@H](OC(=C4c(c5)cc(c(c5)O)O)C(c(c(O4)3)c(cc(c3)OC)O)=O)2)C(O)[C@@H](O)[C@@H](CO)O2)O)O
M END
