Mol:FL3FAACS0041
From Metabolomics.JP
(Difference between revisions)
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| − | 36 40 2 0 0 0 0 | + | 36 40 2 0 0 0 0 |
| − | 36 41 1 0 0 0 0 | + | 36 41 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FAACS0041 | + | ID FL3FAACS0041 |
| − | KNApSAcK_ID C00006349 | + | KNApSAcK_ID C00006349 |
| − | NAME Vitexin 6''-(3-hydroxy-3-methylglutarate) | + | NAME Vitexin 6''-(3-hydroxy-3-methylglutarate) |
| − | CAS_RN 154639-29-9 | + | CAS_RN 154639-29-9 |
| − | FORMULA C27H28O14 | + | FORMULA C27H28O14 |
| − | EXACTMASS 576.147905604 | + | EXACTMASS 576.147905604 |
| − | AVERAGEMASS 576.50282 | + | 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 | + | 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 | M END | ||
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Latest revision as of 09:00, 14 March 2009
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
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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
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1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
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4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
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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
