Mol:FL3FAACS0041
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
41 44 0 0 0 0 0 0 0 0999 V2000
-0.0202 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0202 -1.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5361 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0924 -1.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0924 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5361 -0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6487 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2050 -1.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2050 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6487 -0.3944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6487 -2.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7611 -0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3281 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8951 -0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8951 0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3281 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7611 0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4619 0.5874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5361 -2.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5763 -0.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0682 0.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6361 0.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4559 0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6361 1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0682 1.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2483 1.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4305 2.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6361 2.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4835 1.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8735 0.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0165 1.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6015 1.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1862 1.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7709 1.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3543 1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9366 1.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6015 2.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7709 2.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7709 0.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9366 2.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4619 1.2518 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
15 18 1 0 0 0 0
3 19 1 0 0 0 0
1 20 1 0 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 1 0 0 0
26 21 1 1 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
26 29 1 0 0 0 0
23 30 1 0 0 0 0
22 6 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
32 37 2 0 0 0 0
34 38 1 0 0 0 0
34 39 1 0 0 0 0
36 40 2 0 0 0 0
36 41 1 0 0 0 0
S SKP 8
ID FL3FAACS0041
KNApSAcK_ID C00006349
NAME Vitexin 6''-(3-hydroxy-3-methylglutarate)
CAS_RN 154639-29-9
FORMULA C27H28O14
EXACTMASS 576.147905604
AVERAGEMASS 576.50282
SMILES c(c24)(O)cc(c(c2OC(=CC4=O)c(c3)ccc(O)c3)C(O1)C(O)C(O)C(C1COC(CC(CC(O)=O)(C)O)=O)O)O
M END
