Mol:FL5FECGS0023
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
37 40 0 0 0 0 0 0 0 0999 V2000
-3.2844 -0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2844 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7281 -1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1718 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1718 -0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7281 0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6155 -1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0592 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0592 -0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6155 0.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6155 -1.7387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5031 0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0638 -0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6308 0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6308 0.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0638 1.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5031 0.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7281 -1.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0638 1.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1128 1.2313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0612 1.6327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.7604 1.1117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3388 1.2770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9208 1.1117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2217 1.6327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6432 1.4674 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.5025 1.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6847 1.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6557 1.3821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6417 0.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1418 1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9722 -0.7025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7941 -0.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1932 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6728 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0913 0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0913 -0.0348 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
16 19 1 0 0 0 0
20 15 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
20 22 1 0 0 0 0
1 30 1 0 0 0 0
30 31 1 0 0 0 0
2 32 1 0 0 0 0
32 33 1 0 0 0 0
8 34 1 0 0 0 0
34 35 1 0 0 0 0
24 36 1 0 0 0 0
36 37 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 36 37
M SBL 4 1 39
M SMT 4 CH2OH
M SVB 4 39 3.2844 1.0986
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 34 35
M SBL 3 1 37
M SMT 3 OCH3
M SVB 3 37 -0.8604 -1.1229
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 35
M SMT 2 OCH3
M SVB 2 35 -3.9989 -0.8252
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 -3.6417 0.3444
S SKP 8
ID FL5FECGS0023
KNApSAcK_ID C00005669
NAME Chrysosplenoside D
CAS_RN 25321-00-0
FORMULA C24H26O13
EXACTMASS 522.137340918
AVERAGEMASS 522.45544
SMILES O(C)c(c4OC)c(O)c(c3c4)C(C(OC)=C(O3)c(c1)ccc(O[C@@H](C2O)O[C@@H]([C@@H](C2O)O)CO)c1O)=O
M END
