Mol:FL7AAAGA0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
31 34 0 0 0 0 0 0 0 0999 V2000
0.0002 -5.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6327 -5.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8524 -4.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4395 -3.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1930 -4.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4128 -4.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6592 -3.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2463 -2.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3862 -3.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6060 -3.6124 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.7990 -2.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5752 -1.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 -1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6407 -1.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8646 -2.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 -2.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0614 -1.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2195 -5.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4848 -4.3735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8944 -1.9783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3450 -0.6278 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.9574 -1.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7028 -1.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4528 -1.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8405 -0.6278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0950 -0.8408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.6251 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4020 -0.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8405 0.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2742 -1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4207 -2.6132 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 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 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 11 1 0 0 0 0
14 17 1 0 0 0 0
1 18 1 0 0 0 0
3 19 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
20 8 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 CH2OH
M SVB 1 33 3.2742 -1.624
S SKP 8
ID FL7AAAGA0001
KNApSAcK_ID C00006629
NAME Fragarin
CAS_RN 574-57-2
FORMULA C21H21O10
EXACTMASS 433.113471892
AVERAGEMASS 433.38544
SMILES c(c4)(ccc(O)c4)c(c(O[C@@H](C(O)3)O[C@H](CO)[C@H](O)C3O)1)[o+1]c(c2)c(c(cc(O)2)O)c1
M END
