Mol:FL5FEAGL0008
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
36 39 0 0 0 0 0 0 0 0999 V2000
-1.4013 -4.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7809 -4.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3267 -3.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4930 -3.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1134 -3.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5676 -3.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0387 -2.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2050 -2.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8254 -2.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2797 -2.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4450 -2.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9917 -1.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5287 -0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6982 -0.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3305 -0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7934 -0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6240 -1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4943 -1.7613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2261 -0.5012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8384 -1.1726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5839 -0.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3339 -1.1726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7216 -0.5012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9761 -0.7142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.4990 -0.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2781 -0.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4071 -0.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4999 0.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0541 -5.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4334 -5.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0915 -4.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0575 -4.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6392 -4.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6051 -4.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1606 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3034 -2.4929 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
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
2 29 1 0 0 0 0
29 30 1 0 0 0 0
1 31 1 0 0 0 0
31 32 1 0 0 0 0
3 33 1 0 0 0 0
33 34 1 0 0 0 0
22 35 1 0 0 0 0
35 36 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 35 36
M SBL 4 1 38
M SMT 4 CH2OH
M SVB 4 38 3.1606 -1.5031
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 33 34
M SBL 3 1 36
M SMT 3 OCH3
M SVB 3 36 -2.5728 -0.924
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 34
M SMT 2 OCH3
M SVB 2 34 -3.0499 0.8188
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 -3.4071 -0.3509
S SKP 8
ID FL5FEAGL0008
KNApSAcK_ID C00005333
NAME Candidol 3-glucoside
CAS_RN 141304-80-5
FORMULA C24H26O12
EXACTMASS 506.142426296
AVERAGEMASS 506.45604
SMILES OC([C@@H]1OC(=C3c(c4)ccc(c4)O)C(c(c2O3)c(OC)c(OC)c(c2)OC)=O)C([C@@H](O)[C@@H](CO)O1)O
M END
