Mol:PBX00059
From Metabolomics.JP
OpenBabel10130914012D
41 45 0 0 0 0 0 0 0 0999 V2000
3.4676 -3.9973 0.0000 C 0 0 0 0 0
3.4676 -5.3298 0.0000 C 0 0 0 0 0
2.3117 -3.3391 0.0000 C 0 0 0 0 0
2.3117 -6.0040 0.0000 C 0 0 0 0 0
1.1719 -4.0294 0.0000 C 0 0 0 0 0
1.1719 -5.3619 0.0000 C 0 0 0 0 0
4.6234 -6.0361 0.0000 C 0 0 0 0 0
5.7793 -5.3619 0.0000 O 0 0 0 0 0
4.6395 -7.3364 0.0000 C 0 0 0 0 0
6.9512 -6.0040 0.0000 C 0 0 0 0 0
5.8114 -7.9946 0.0000 C 0 0 0 0 0
6.9672 -7.3204 0.0000 C 0 0 0 0 0
8.1070 -5.3458 0.0000 C 0 0 0 0 0
9.2468 -6.0040 0.0000 C 0 0 0 0 0
8.1070 -7.9946 0.0000 C 0 0 0 0 0
9.2308 -7.3204 0.0000 C 0 0 0 0 0
10.3706 -5.3458 0.0000 O 0 0 0 0 0
11.5264 -6.0040 0.0000 C 0 0 0 0 0
12.6823 -5.3298 0.0000 C 0 0 0 0 0
11.5425 -7.3043 0.0000 O 0 0 0 0 0
13.8542 -5.9719 0.0000 C 0 0 0 0 0
12.7144 -7.9625 0.0000 C 0 0 0 0 0
13.8702 -7.2883 0.0000 C 0 0 0 0 0
12.6983 -3.9973 0.0000 O 0 0 0 0 0
13.8542 -3.3231 0.0000 C 0 0 0 0 0
13.8542 -1.9906 0.0000 C 0 0 0 0 0
15.0100 -3.9813 0.0000 O 0 0 0 0 0
15.0100 -1.3164 0.0000 C 0 0 0 0 0
16.1498 -3.2910 0.0000 C 0 0 0 0 0
16.1498 -1.9585 0.0000 C 0 0 0 0 0
0.0000 -3.3391 0.0000 O 0 0 0 0 0
5.7953 -9.3271 0.0000 O 0 0 0 0 0
8.0910 -9.3271 0.0000 O 0 0 0 0 0
12.6983 -9.3271 0.0000 C 0 0 0 0 0
13.8542 -9.9853 0.0000 O 0 0 0 0 0
14.9940 -8.0107 0.0000 O 0 0 0 0 0
14.9940 -5.3458 0.0000 O 0 0 0 0 0
12.6983 -1.3324 0.0000 O 0 0 0 0 0
15.0100 0.0000 0.0000 O 0 0 0 0 0
17.3217 -1.3324 0.0000 O 0 0 0 0 0
17.3217 -3.9973 0.0000 C 0 0 0 0 0
1 2 1 0 0 0
1 3 2 0 0 0
2 4 2 0 0 0
2 7 1 0 0 0
3 5 1 0 0 0
4 6 1 0 0 0
5 6 2 0 0 0
5 31 1 0 0 0
7 8 1 0 0 0
7 9 1 0 0 0
8 10 1 0 0 0
9 11 1 0 0 0
10 12 2 0 0 0
10 13 1 0 0 0
11 12 1 0 0 0
11 32 2 0 0 0
12 15 1 0 0 0
13 14 2 0 0 0
14 16 1 0 0 0
14 17 1 0 0 0
15 16 2 0 0 0
15 33 1 0 0 0
17 18 1 0 0 0
18 19 1 0 0 0
18 20 1 0 0 0
19 21 1 0 0 0
19 24 1 0 0 0
20 22 1 0 0 0
21 23 1 0 0 0
21 37 1 0 0 0
22 23 1 0 0 0
22 34 1 0 0 0
23 36 1 0 0 0
24 25 1 0 0 0
25 26 1 0 0 0
25 27 1 0 0 0
26 28 1 0 0 0
26 38 1 0 0 0
27 29 1 0 0 0
28 30 1 0 0 0
28 39 1 0 0 0
29 30 1 0 0 0
29 41 1 0 0 0
30 40 1 0 0 0
34 35 1 0 0 0
S SKP 6
NAME Naringin
ID PBX00059
FORMULA C27H32O14
EXACTMASS 580.179205732
AVERAGEMASS 580.53458
SMILES O(C5C)C(C(C(C5O)O)O)OC(C4O)C(OC(C4O)CO)Oc(c3)cc(O1)c(c3O)C(CC(c(c2)ccc(O)c2)1)=O
M END
