Mol:FL4DAAGS0012
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 39 42 0 0 0 0 0 0 0 0999 V2000 | + | 39 42 0 0 0 0 0 0 0 0999 V2000 |
| − | 0.4898 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4898 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2099 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2099 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4810 -1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4810 -1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1938 -1.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1938 -1.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9094 -1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9094 -1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9207 -0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9207 -0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6225 -1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6225 -1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3406 -1.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3406 -1.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3474 -0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3474 -0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6407 0.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6407 0.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0857 0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0857 0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0946 1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0946 1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8137 1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8137 1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.5220 0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5220 0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.5157 0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5157 0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.7958 -0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7958 -0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6076 -2.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6076 -2.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1938 -2.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1938 -2.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2185 0.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2185 0.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.1017 1.3265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.1017 1.3265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0290 -1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0290 -1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9126 0.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9126 0.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5000 -0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5000 -0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7017 -0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7017 -0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9082 -0.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9082 -0.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3208 0.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3208 0.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1192 0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1192 0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2761 0.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2761 0.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7560 1.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7560 1.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3958 -0.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3958 -0.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9487 -0.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9487 -0.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8731 -0.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8731 -0.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5227 1.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5227 1.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5227 2.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5227 2.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1154 1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1154 1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1154 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1154 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.8103 1.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.8103 1.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.4990 1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.4990 1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -6.1017 1.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -6.1017 1.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 1 3 1 0 0 0 0 | + | 1 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 2 1 0 0 0 0 | + | 6 2 1 0 0 0 0 |
| − | 5 7 1 0 0 0 0 | + | 5 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 6 1 0 0 0 0 | + | 10 6 1 0 0 0 0 |
| − | 9 11 1 6 0 0 0 | + | 9 11 1 6 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 4 18 1 0 0 0 0 | + | 4 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 8 21 1 1 0 0 0 | + | 8 21 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 22 30 1 0 0 0 0 | + | 22 30 1 0 0 0 0 |
| − | 23 31 1 0 0 0 0 | + | 23 31 1 0 0 0 0 |
| − | 24 32 1 0 0 0 0 | + | 24 32 1 0 0 0 0 |
| − | 25 19 1 0 0 0 0 | + | 25 19 1 0 0 0 0 |
| − | 29 33 1 0 0 0 0 | + | 29 33 1 0 0 0 0 |
| − | 33 34 2 0 0 0 0 | + | 33 34 2 0 0 0 0 |
| − | 33 35 1 0 0 0 0 | + | 33 35 1 0 0 0 0 |
| − | 35 36 2 0 0 0 0 | + | 35 36 2 0 0 0 0 |
| − | 35 37 1 0 0 0 0 | + | 35 37 1 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL4DAAGS0012 | + | ID FL4DAAGS0012 |
| − | KNApSAcK_ID C00014406 | + | KNApSAcK_ID C00014406 |
| − | NAME (2R,3R)-3,5,7,4'-Tetrahydroxyflavanone 7-(6-[4-Hydroxy-2-methylenebutanoyl]glucoside) | + | NAME (2R,3R)-3,5,7,4'-Tetrahydroxyflavanone 7-(6-[4-Hydroxy-2-methylenebutanoyl]glucoside) |
| − | CAS_RN 348087-79-6 | + | CAS_RN 348087-79-6 |
| − | FORMULA C26H28O13 | + | FORMULA C26H28O13 |
| − | EXACTMASS 548.152990982 | + | EXACTMASS 548.152990982 |
| − | AVERAGEMASS 548.49272 | + | AVERAGEMASS 548.49272 |
| − | SMILES Oc(c4)ccc(c4)C(C(O)3)Oc(c(C3=O)1)cc(OC(O2)C(O)C(O)C(C2COC(C(=C)CCO)=O)O)cc1O | + | SMILES Oc(c4)ccc(c4)C(C(O)3)Oc(c(C3=O)1)cc(OC(O2)C(O)C(O)C(C2COC(C(=C)CCO)=O)O)cc1O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
39 42 0 0 0 0 0 0 0 0999 V2000
0.4898 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2099 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4810 -1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1938 -1.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9094 -1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9207 -0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6225 -1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3406 -1.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3474 -0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6407 0.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0857 0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0946 1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8137 1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5220 0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5157 0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7958 -0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6076 -2.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1938 -2.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2185 0.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1017 1.3265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0290 -1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9126 0.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5000 -0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7017 -0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9082 -0.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3208 0.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1192 0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2761 0.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7560 1.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3958 -0.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9487 -0.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8731 -0.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5227 1.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5227 2.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1154 1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1154 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8103 1.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4990 1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1017 1.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 2 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 6 1 0 0 0 0
9 11 1 6 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
7 17 2 0 0 0 0
4 18 1 0 0 0 0
1 19 1 0 0 0 0
14 20 1 0 0 0 0
8 21 1 1 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
22 30 1 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
25 19 1 0 0 0 0
29 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
S SKP 8
ID FL4DAAGS0012
KNApSAcK_ID C00014406
NAME (2R,3R)-3,5,7,4'-Tetrahydroxyflavanone 7-(6-[4-Hydroxy-2-methylenebutanoyl]glucoside)
CAS_RN 348087-79-6
FORMULA C26H28O13
EXACTMASS 548.152990982
AVERAGEMASS 548.49272
SMILES Oc(c4)ccc(c4)C(C(O)3)Oc(c(C3=O)1)cc(OC(O2)C(O)C(O)C(C2COC(C(=C)CCO)=O)O)cc1O
M END
