Mol:FL5FEAGL0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-1.4492 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4492 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8928 -0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3365 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3365 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8928 0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2198 -0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7761 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7761 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2198 0.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2198 -0.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3322 0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8991 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4661 0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4661 1.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8991 1.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3322 1.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0052 0.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2095 -0.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0329 1.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8928 -1.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0052 -0.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9879 -1.0418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5708 -1.5925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9701 -1.3589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3905 -1.3526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8117 -0.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3372 -1.2087 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.6521 -0.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9646 -2.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6259 -1.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6383 -0.2921 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.3375 -0.8132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9160 -0.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4980 -0.8132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7988 -0.2921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2203 -0.4574 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.0796 -0.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2619 0.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2329 -0.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3009 -0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1288 -0.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6976 -1.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6976 -1.9305 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
20 15 1 0 0 0 0
3 21 1 0 0 0 0
2 22 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
26 22 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 1 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
32 38 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
33 19 1 0 0 0 0
28 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 2 SUP
M SLB 1 2 2
M SAL 2 2 43 44
M SBL 2 1 47
M SMT 2 CH2OH
M SVB 2 47 3.8509 -0.7865
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 45
M SMT 1 CH2OH
M SVB 1 45 -3.091 -0.7666
S SKP 8
ID FL5FEAGL0002
KNApSAcK_ID C00005308
NAME 6-Hydroxykaempferol 3,6-diglucoside
CAS_RN 142674-16-6
FORMULA C27H30O17
EXACTMASS 626.148299534
AVERAGEMASS 626.5169000000001
SMILES c(C(=C4O[C@@H](C(O)5)O[C@@H]([C@@H](C(O)5)O)CO)Oc(c3C4=O)cc(O)c(c3O)O[C@H](O2)[C@@H](O)[C@@H](O)[C@@H](O)C2CO)(c1)ccc(c1)O
M END
