Mol:PR100666
From Metabolomics.JP
ACD/Labs04270909252D
42 46 0 0 1 0 0 0 0 0 1 V2000
5.0035 -11.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0035 -11.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8362 -12.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6688 -11.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6688 -11.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8362 -10.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1709 -10.5505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8362 -9.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1709 -12.4734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8362 -13.4349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0095 -14.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1769 -14.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1769 -15.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0095 -16.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8422 -15.7116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8422 -14.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3443 -14.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0095 -17.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4086 -12.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1769 -17.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3443 -16.1924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9473 -14.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9473 -15.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7799 -16.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6126 -15.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6126 -14.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7799 -14.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4452 -16.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2778 -15.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2778 -14.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4452 -14.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1105 -14.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9431 -14.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7758 -14.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7758 -13.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9431 -12.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1105 -13.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6084 -12.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1105 -16.1790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4452 -17.1404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7799 -17.1404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8790 -14.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 1 1 0 0 0 0
1 7 1 1 0 0 0
6 8 1 6 0 0 0
2 9 1 6 0 0 0
3 10 1 6 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 11 1 0 0 0 0
12 17 1 6 0 0 0
14 18 1 6 0 0 0
11 19 1 1 0 0 0
18 20 1 0 0 0 0
13 21 1 1 0 0 0
4 19 1 1 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 22 1 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 26 1 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 32 1 0 0 0 0
35 38 1 0 0 0 0
29 39 1 0 0 0 0
28 40 2 0 0 0 0
24 41 1 0 0 0 0
22 42 1 0 0 0 0
42 16 1 6 0 0 0
S SKP 7
CAS_RN 17353-03-6
NAME kaempferol-7-O-neohesperidoside
ID PR100666
FORMULA C27H30O15
EXACTMASS 594.15847029
AVERAGEMASS 594.5181
SMILES O(C5C)C(C(C(C5O)O)O)OC(C4O)C(OC(C4O)CO)Oc(c3)cc(O1)c(c3O)C(C(=C(c(c2)ccc(O)c2)1)O)=O
M END
