Mol:FL5FECGS0034
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-0.4104 -4.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0818 -4.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6854 -4.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7969 -3.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3048 -3.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2988 -3.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4006 -3.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5121 -2.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 -2.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4163 -2.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7842 -3.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1315 -1.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7467 -1.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8604 -0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3589 -0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7437 -0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6300 -1.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1773 -4.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4305 1.2034 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.1009 0.5339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7082 0.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2901 0.6823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7096 1.2557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0125 1.0381 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.8718 1.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2507 1.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4771 2.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0017 0.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4845 -0.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 0.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4518 -2.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3915 -2.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1139 -3.9711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0987 -3.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1207 -5.3026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6546 -5.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5946 0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9433 -0.2459 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
3 18 1 0 0 0 0
19 20 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 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 28 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
29 30 1 0 0 0 0
8 31 1 0 0 0 0
31 32 1 0 0 0 0
1 33 1 0 0 0 0
33 34 1 0 0 0 0
2 35 1 0 0 0 0
35 36 1 0 0 0 0
22 37 1 0 0 0 0
37 38 1 0 0 0 0
M STY 1 5 SUP
M SLB 1 5 5
M SAL 5 2 37 38
M SBL 5 1 40
M SMT 5 CH2OH
M SVB 5 40 3.6431 0.7091
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 35 36
M SBL 4 1 38
M SMT 4 OCH3
M SVB 4 38 -3.6431 -1.7009
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 -3.4167 0.1007
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 -0.6354 -1.3666
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 0.5722 1.3612
S SKP 8
ID FL5FECGS0034
KNApSAcK_ID C00005681
NAME Galactobuxin
CAS_RN 133362-61-5
FORMULA C25H28O13
EXACTMASS 536.152990982
AVERAGEMASS 536.48202
SMILES C(C(OC)=2)(=O)c(c(OC2c(c3)ccc(O[C@@H](C4O)O[C@@H]([C@@H](C(O)4)O)CO)c(OC)3)1)c(O)c(OC)c(c1)OC
M END
