Mol:FL3FCACS0017
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
0.5921 0.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5921 -0.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1484 -0.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7047 -0.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7047 0.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1484 0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2610 -0.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 -0.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 0.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2610 0.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2610 -1.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1484 -1.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4971 0.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0834 0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6696 0.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6696 1.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0834 1.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4971 1.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3812 1.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9613 -0.6086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4457 -1.1861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9300 -0.8768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2288 -0.9593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7238 -0.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2807 -0.7736 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.4731 -0.9041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0880 -1.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6207 -1.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8694 -1.0624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3538 -1.6399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8382 -1.3305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1369 -1.4130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6319 -0.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1888 -1.2274 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-5.3812 -1.3579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9962 -1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5288 -1.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3483 -0.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4915 0.5577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2564 -0.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3997 0.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2348 0.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2652 1.7630 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
30 31 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
29 35 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 26 1 0 0 0 0
25 38 1 0 0 0 0
38 39 1 0 0 0 0
34 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 3 SUP
M SLB 1 3 3
M SAL 3 2 40 41
M SBL 3 1 44
M SMT 3 CH2OH
M SVB 3 44 -4.5418 -0.8411
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 38 39
M SBL 2 1 42
M SMT 2 CH2OH
M SVB 2 42 -1.6337 -0.3874
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 0.2348 0.897
S SKP 8
ID FL3FCACS0017
KNApSAcK_ID C00006265
NAME Zivulgarin
CAS_RN 108657-24-5
FORMULA C28H32O15
EXACTMASS 608.174120354
AVERAGEMASS 608.54468
SMILES c(c5)c(ccc5O)C(O1)=CC(c(c(O)2)c(cc(OC)c2[C@@H]([C@H]4O)OC([C@@H]([C@@H]4O)O[C@H](O3)[C@H]([C@@H](O)[C@H](C3CO)O)O)CO)1)=O
M END
