Mol:FL5FAAGS0022
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
42 46 0 0 0 0 0 0 0 0999 V2000
-3.3489 1.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3489 0.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7926 0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2363 0.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2363 1.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7926 1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6800 0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1237 0.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1237 1.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6800 1.7902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6800 0.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5676 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 1.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5664 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5664 2.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 2.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5676 2.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7926 -0.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9050 1.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1332 2.7720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5958 0.2988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1417 -0.7592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7700 -1.1219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5706 -0.4244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.7700 0.2773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1417 0.6401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3410 -0.0574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1114 -0.0574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3031 -1.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6184 -1.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1908 -0.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2505 -1.6660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7661 -2.3466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5086 -2.0579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2251 -2.0502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7045 -1.5294 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.0549 -1.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9623 -2.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9341 -2.7721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2163 -2.1824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4614 -0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2739 0.1064 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
1 19 1 0 0 0 0
15 20 1 0 0 0 0
21 8 1 0 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 26 1 0 0 0 0
26 27 1 1 0 0 0
27 22 1 1 0 0 0
27 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
21 26 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
33 38 1 0 0 0 0
34 39 1 0 0 0 0
35 40 1 0 0 0 0
32 30 1 0 0 0 0
36 41 1 0 0 0 0
41 42 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 45
M SMT 1 CH2OH
M SVB 1 45 3.0028 -1.4895
S SKP 8
ID FL5FAAGS0022
KNApSAcK_ID C00005172
NAME Multiflorin B
CAS_RN 52657-01-9
FORMULA C27H30O15
EXACTMASS 594.15847029
AVERAGEMASS 594.5181
SMILES c(O)(c5)cc(c(c35)C(=O)C(=C(c(c4)ccc(c4)O)O3)O[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O[C@@H](O2)[C@H](O)[C@H](O)[C@@H](C2CO)O)C(C)1)O
M END
