Mol:FL5FCDGL0004
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
45 48 0 0 0 0 0 0 0 0999 V2000
-4.3557 0.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3557 0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7994 -0.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2431 0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2431 0.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7994 1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6868 -0.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1305 0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1305 0.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6868 1.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6868 -0.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5744 1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0074 0.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4404 1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4404 1.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0074 2.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5744 1.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4824 -0.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5342 -1.0181 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.3095 -1.0181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7522 -1.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5618 -2.3132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2136 -2.3133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3436 -1.7741 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.0504 -0.4415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1941 -1.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3781 -2.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4257 2.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7994 -0.7715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2473 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6529 -3.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2781 -4.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8772 -3.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2780 -4.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6540 -5.1018 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.6540 -5.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0301 -6.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0300 -4.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2608 -5.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0301 -6.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5939 -5.8223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1587 0.7823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9340 1.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7240 2.7134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2826 3.6107 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
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
19 20 1 0 0 0 0
20 21 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
20 18 1 0 0 0 0
18 8 1 0 0 0 0
22 21 1 1 0 0 0
15 28 1 0 0 0 0
3 29 1 0 0 0 0
22 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
35 38 1 0 0 0 0
35 39 1 0 0 0 0
37 40 1 0 0 0 0
37 41 2 0 0 0 0
1 42 1 0 0 0 0
42 43 1 0 0 0 0
16 44 1 0 0 0 0
44 45 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 44 45
M SBL 3 1 47
M SMT 3 OCH3
M SVB 3 47 -0.724 2.7134
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 42 43
M SBL 2 1 45
M SMT 2 OCH3
M SVB 2 45 -4.9116 1.416
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 37 41 40
M SBL 1 1 40
M SMT 1 COOH
M SVB 1 40 4.2876 -2.0127
S SKP 8
ID FL5FCDGL0004
KNApSAcK_ID C00006019
NAME Rhamnazin 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]
CAS_RN 119725-29-0
FORMULA C29H32O16
EXACTMASS 636.1690349759999
AVERAGEMASS 636.5547799999999
SMILES C(O)(=O)CC(C)(O)CC(OC[C@H]([C@@H]1O)O[C@@H](OC(C(=O)2)=C(c(c4)ccc(O)c4OC)Oc(c3)c(c(cc(OC)3)O)2)C(C1O)O)=O
M END
</pre>
