Mol:FL63CIGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
36 39 0 0 0 0 0 0 0 0999 V2000
-1.1976 0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1976 -0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6796 -0.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1616 -0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1616 0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6796 0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3564 -0.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8744 -0.2053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8744 0.3928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3564 0.6918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3924 0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9147 0.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4370 0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4370 1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9147 1.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3924 1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4370 1.2949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3924 -0.5044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6796 -1.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6557 -1.3633 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2845 -1.8533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7500 -1.6454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2342 -1.6399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6090 -1.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0766 -1.5118 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.3158 -1.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8631 -1.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4437 -2.1595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1755 2.1595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5958 3.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5548 1.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0548 1.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3030 0.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1690 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2828 -0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2372 -0.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 6 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
17 14 1 0 0 0 0
8 18 1 1 0 0 0
3 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
22 28 1 0 0 0 0
23 19 1 0 0 0 0
15 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
13 33 1 0 0 0 0
33 34 1 0 0 0 0
25 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 -2.2828 -0.5919
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 2.6013 0.4856
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 -1.5548 1.0115
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 2.1755 2.1595
S SKP 8
ID FL63CIGS0001
KNApSAcK_ID C00008863
NAME Plumerubroside
CAS_RN 131189-52-1
FORMULA C24H30O12
EXACTMASS 510.173726424
AVERAGEMASS 510.4878
SMILES c(c42)(c(cc(c4)OC)O[C@@H]([C@H]3O)OC([C@H](O)[C@@H]3O)CO)C[C@H](O)[C@H](O2)c(c1)cc(c(c(OC)1)O)OC
M END
