Mol:FL5FABGL0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-1.0923 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0923 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5360 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0203 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0203 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5360 0.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5766 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1329 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1329 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5766 0.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5766 -1.3324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6890 0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2560 0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8229 0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8229 1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2560 1.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6890 1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6484 0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5663 -0.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5360 -1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8095 -0.4979 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.5087 -1.0189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0872 -0.8536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6692 -1.0189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9701 -0.4979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3915 -0.6632 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.2509 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4330 -0.1886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4041 -0.7485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3717 0.4207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8561 -0.2599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1136 0.0288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3971 0.0366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9177 0.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5673 0.2145 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.7913 0.4574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6599 -0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6881 -0.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4569 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1713 1.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8688 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8688 -2.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7676 1.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7228 1.3925 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
1 18 1 0 0 0 0
8 19 1 0 0 0 0
3 20 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
22 19 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 1 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 18 1 0 0 0 0
15 39 1 0 0 0 0
39 40 1 0 0 0 0
24 41 1 0 0 0 0
41 42 1 0 0 0 0
35 43 1 0 0 0 0
43 44 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 43 44
M SBL 3 1 47
M SMT 3 CH2OH
M SVB 3 47 -3.7676 1.0967
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 41 42
M SBL 2 1 45
M SMT 2 CH2OH
M SVB 2 45 4.0222 -0.9922
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 39 40
M SBL 1 1 43
M SMT 1 OCH3
M SVB 1 43 3.4569 1.4737
S SKP 8
ID FL5FABGL0002
KNApSAcK_ID C00005291
NAME Kaempferide 3,7-diglucoside
CAS_RN 89764-19-2
FORMULA C28H32O16
EXACTMASS 624.1690349759999
AVERAGEMASS 624.54408
SMILES Oc(c4)c(C2=O)c(cc4O[C@H](O5)[C@@H](O)[C@@H](O)[C@@H](O)C(CO)5)OC(=C(O[C@H](O3)C(C(O)[C@H]([C@H]3CO)O)O)2)c(c1)ccc(c1)OC
M END
