Mol:FL3FCCDS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-1.8324 -0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8324 -1.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2761 -1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7198 -1.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7198 -0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2761 -0.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1635 -1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3928 -1.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3928 -0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1635 -0.6485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1635 -2.4341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2761 -2.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0727 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6589 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2451 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2451 0.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6589 0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0727 0.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9567 0.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3858 -1.8566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8702 -2.4341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3545 -2.1247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6533 -2.2072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1483 -1.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7052 -2.0216 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.8976 -2.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5125 -2.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0452 -2.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6745 0.2884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3156 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2895 1.1586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5627 1.6409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9626 1.4291 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
4.0156 0.8468 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
4.7907 1.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2127 2.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4566 0.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5627 2.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6589 1.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7727 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9160 -0.6902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1896 -0.3509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6895 0.5152 0.0000 C 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
3 12 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
9 13 1 0 0 0 0
16 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
2 23 1 0 0 0 0
22 28 1 0 0 0 0
29 30 1 1 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 29 1 0 0 0 0
31 35 1 0 0 0 0
33 36 1 0 0 0 0
19 29 1 0 0 0 0
34 37 1 0 0 0 0
31 30 1 1 0 0 0
32 38 1 0 0 0 0
17 39 1 0 0 0 0
25 40 1 0 0 0 0
40 41 1 0 0 0 0
1 42 1 0 0 0 0
42 43 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 40 41
M SBL 2 1 44
M SMT 2 CH2OH
M SVB 2 44 -4.0581 -1.6353
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 42 43
M SBL 1 1 46
M SMT 1 OCH3
M SVB 1 46 -2.1896 -0.3509
S SKP 8
ID FL3FCCDS0002
KNApSAcK_ID C00006262
NAME Swertiajaponin 4'-O-rhamnoside
CAS_RN 87440-82-2
FORMULA C28H32O15
EXACTMASS 608.174120354
AVERAGEMASS 608.54468
SMILES O([C@@H](C(O)5)O[C@@H]([C@H](O)C5O)C)c(c1)c(O)cc(C(O2)=CC(=O)c(c3O)c(cc(OC)c3[C@H](O4)[C@H]([C@H]([C@H](C4CO)O)O)O)2)c1
M END
