Mol:FL5FFCNS0028
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 30 32 0 0 0 0 0 0 0 0999 V2000 | + | 30 32 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.7642 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7642 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7642 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7642 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2079 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2079 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6516 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6516 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6516 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6516 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2079 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2079 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0953 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0953 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4610 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4610 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4610 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4610 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0953 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0953 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0953 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0953 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0171 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0171 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5841 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5841 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1510 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1510 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1510 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1510 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5841 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5841 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0171 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0171 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0171 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0171 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2079 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2079 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5841 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5841 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2079 0.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2079 0.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6998 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6998 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5883 1.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5883 1.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2080 1.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2080 1.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8396 2.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8396 2.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1110 2.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1110 2.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4679 -0.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4679 -0.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4527 0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4527 0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7178 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7178 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4323 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4323 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
| − | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 8 18 1 0 0 0 0 | + | 8 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 6 21 1 0 0 0 0 | + | 6 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 1 27 1 0 0 0 0 | + | 1 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 15 29 1 0 0 0 0 | + | 15 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 29 30 | + | M SAL 2 2 29 30 |
| − | M SBL 2 1 31 | + | M SBL 2 1 31 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 31 2.7178 1.127 | + | M SVB 2 31 2.7178 1.127 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 27 28 | + | M SAL 1 2 27 28 |
| − | M SBL 1 1 29 | + | M SBL 1 1 29 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 29 -2.1215 0.4428 | + | M SVB 1 29 -2.1215 0.4428 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FFCNS0028 | + | ID FL5FFCNS0028 |
| − | KNApSAcK_ID C00004940 | + | KNApSAcK_ID C00004940 |
| − | NAME Gossypetin 7,4'-dimethyl ether 8-butyrate | + | NAME Gossypetin 7,4'-dimethyl ether 8-butyrate |
| − | CAS_RN 69306-86-1 | + | CAS_RN 69306-86-1 |
| − | FORMULA C21H20O9 | + | FORMULA C21H20O9 |
| − | EXACTMASS 416.11073223799997 | + | EXACTMASS 416.11073223799997 |
| − | AVERAGEMASS 416.37809999999996 | + | AVERAGEMASS 416.37809999999996 |
| − | SMILES COc(c3)c(c(c(c(O)3)1)OC(c(c2)cc(O)c(OC)c2)=C(C1=O)O)OC(=O)CCC | + | SMILES COc(c3)c(c(c(c(O)3)1)OC(c(c2)cc(O)c(OC)c2)=C(C1=O)O)OC(=O)CCC |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
30 32 0 0 0 0 0 0 0 0999 V2000
-1.7642 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7642 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6516 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6516 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0953 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0953 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0953 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0171 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5841 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1510 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1510 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5841 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0171 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0171 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5841 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 0.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6998 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5883 1.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2080 1.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8396 2.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 2.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4679 -0.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4527 0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7178 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4323 0.7145 0.0000 C 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
8 18 1 0 0 0 0
3 19 1 0 0 0 0
16 20 1 0 0 0 0
6 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
1 27 1 0 0 0 0
27 28 1 0 0 0 0
15 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 29 30
M SBL 2 1 31
M SMT 2 OCH3
M SVB 2 31 2.7178 1.127
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 27 28
M SBL 1 1 29
M SMT 1 OCH3
M SVB 1 29 -2.1215 0.4428
S SKP 8
ID FL5FFCNS0028
KNApSAcK_ID C00004940
NAME Gossypetin 7,4'-dimethyl ether 8-butyrate
CAS_RN 69306-86-1
FORMULA C21H20O9
EXACTMASS 416.11073223799997
AVERAGEMASS 416.37809999999996
SMILES COc(c3)c(c(c(c(O)3)1)OC(c(c2)cc(O)c(OC)c2)=C(C1=O)O)OC(=O)CCC
M END
