Mol:FL7ACDGL0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
-2.0298 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0298 -0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4735 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9172 -0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9172 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4735 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3609 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1954 -0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1954 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3609 0.7226 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.7515 0.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3185 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8855 0.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8855 1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3185 1.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7515 1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7515 1.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4735 -1.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5161 -1.5379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1699 -1.9949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6713 -1.8010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1516 -1.8068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5398 -1.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0491 -1.6290 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.9031 -1.3144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4967 -2.4251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3856 -2.2806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6115 -0.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1144 -0.9854 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.8461 -1.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3619 -1.3026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8809 -1.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1492 -0.9854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6333 -1.1328 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.7498 -0.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6704 -0.7097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5692 -0.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7361 -1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7148 -2.9681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6019 2.2806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0433 3.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2521 -0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2069 -0.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3870 1.0201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8870 1.8861 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 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
3 18 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 18 1 0 0 0 0
28 8 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 1 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 29 1 0 0 0 0
29 35 1 0 0 0 0
34 36 1 0 0 0 0
33 37 1 0 0 0 0
30 28 1 0 0 0 0
32 38 1 0 0 0 0
38 39 1 0 0 0 0
15 40 1 0 0 0 0
40 41 1 0 0 0 0
24 42 1 0 0 0 0
42 43 1 0 0 0 0
1 44 1 0 0 0 0
44 45 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 42 43
M SBL 4 1 46
M SMT 4 CH2OH
M SVB 4 46 -3.2521 -0.7291
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 38 39
M SBL 3 1 42
M SMT 3 CH2OH
M SVB 3 42 3.1888 -1.4781
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 44 45
M SBL 2 1 48
M SMT 2 OCH3
M SVB 2 48 -2.387 1.0201
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 40 41
M SBL 1 1 44
M SMT 1 OCH3
M SVB 1 44 1.6019 2.2806
S SKP 8
ID FL7ACDGL0001
KNApSAcK_ID C00006693
NAME Rosinin
CAS_RN 20016-74-4
FORMULA C29H35O16
EXACTMASS 639.192510072
AVERAGEMASS 639.5785999999999
SMILES c(c5)(c2c(cc5OC)O[C@@H]([C@@H](O)4)OC(CO)[C@H](O)[C@H](O)4)[o+1]c(c(O[C@@H](C(O)3)O[C@@H]([C@H](O)C3O)CO)c2)c(c1)cc(OC)c(O)c1
M END
