Mol:FL5FGCGL0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
0.1995 -5.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8321 -5.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0518 -4.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6389 -4.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0063 -4.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2134 -4.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8586 -3.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4457 -2.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1869 -3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4066 -3.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3517 -3.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5997 -2.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3757 -1.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7966 -1.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4413 -1.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6652 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2444 -2.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0201 -5.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8751 -2.1718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3257 -0.8213 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.9381 -1.4927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6835 -1.2797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4335 -1.4927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8212 -0.8213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0757 -1.0343 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.5986 -1.0161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3445 -0.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3075 -0.9516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6840 -4.3818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3097 -2.2511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8620 -1.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5798 -0.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2737 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4075 -2.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8260 -4.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7878 -4.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7407 -5.8115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2711 -6.4434 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
1 18 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
21 19 1 0 0 0 0
19 8 1 0 0 0 0
23 22 1 1 0 0 0
3 29 1 0 0 0 0
16 30 1 0 0 0 0
15 31 1 0 0 0 0
31 32 1 0 0 0 0
23 33 1 0 0 0 0
33 34 1 0 0 0 0
6 35 1 0 0 0 0
35 36 1 0 0 0 0
2 37 1 0 0 0 0
37 38 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 33 34
M SBL 4 1 36
M SMT 4 CH2OH
M SVB 4 36 3.2737 -1.8375
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 37 38
M SBL 3 1 40
M SMT 3 OCH3
M SVB 3 40 -3.3075 -0.671
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 35 36
M SBL 2 1 38
M SMT 2 OCH3
M SVB 2 38 -1.7587 0.7741
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 OCH3
M SVB 1 34 1.889 1.1829
S SKP 8
ID FL5FGCGL0003
KNApSAcK_ID C00005787
NAME Isolimocitrol 3-glucoside
CAS_RN -
FORMULA C24H26O14
EXACTMASS 538.13225554
AVERAGEMASS 538.45484
SMILES OC([C@@H]1OC(C4=O)=C(Oc(c34)c(OC)c(c(c(O)3)OC)O)c(c2)ccc(c2O)OC)C([C@@H](O)[C@@H](CO)O1)O
M END
