Mol:FL7ARXGL0007
From Metabolomics.JP
(Difference between revisions)
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| − | 36 40 0 0 0 0 0 0 0 0999 V2000 | + | 36 40 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.4659 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4659 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4659 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4659 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7515 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7515 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0370 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0370 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0370 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0370 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7515 1.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7515 1.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3225 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3225 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3919 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3919 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3919 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3919 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3225 1.5787 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -0.3225 1.5787 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0579 1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0579 1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7724 1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7724 1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4869 1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4869 1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4869 2.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4869 2.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7724 2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7724 2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0579 2.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0579 2.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1210 2.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1210 2.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1210 1.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1210 1.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7515 -0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7515 -0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0370 -1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0370 -1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3225 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3225 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0255 -2.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0255 -2.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7350 -2.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7350 -2.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2995 -2.3153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2995 -2.3153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1690 -0.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1690 -0.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5015 -2.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5015 -2.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3247 -2.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3247 -2.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5973 -1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5973 -1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2288 -0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2288 -0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4055 -0.8071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4055 -0.8071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1328 -1.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1328 -1.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5593 -1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5593 -1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0614 -1.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0614 -1.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6322 -2.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6322 -2.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8592 -2.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8592 -2.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0323 -1.8954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0323 -1.8954 0.0000 O 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 1 0 0 0 0 | + | 4 5 1 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 2 0 0 0 0 | + | 4 7 2 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 2 0 0 0 0 | + | 10 5 2 0 0 0 0 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 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 |
| − | 14 17 1 0 0 0 0 | + | 14 17 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 21 2 0 0 0 0 | + | 20 21 2 0 0 0 0 |
| − | 21 7 1 0 0 0 0 | + | 21 7 1 0 0 0 0 |
| − | 20 22 1 0 0 0 0 | + | 20 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 |
| − | 8 25 1 0 0 0 0 | + | 8 25 1 0 0 0 0 |
| − | 26 27 1 1 0 0 0 | + | 26 27 1 1 0 0 0 |
| − | 27 28 1 1 0 0 0 | + | 27 28 1 1 0 0 0 |
| − | 29 28 1 1 0 0 0 | + | 29 28 1 1 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 26 1 0 0 0 0 | + | 31 26 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 26 34 1 0 0 0 0 | + | 26 34 1 0 0 0 0 |
| − | 27 35 1 0 0 0 0 | + | 27 35 1 0 0 0 0 |
| − | 28 36 1 0 0 0 0 | + | 28 36 1 0 0 0 0 |
| − | 29 25 1 0 0 0 0 | + | 29 25 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7ARXGL0007 | + | ID FL7ARXGL0007 |
| − | KNApSAcK_ID C00014871 | + | KNApSAcK_ID C00014871 |
| − | NAME 5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside | + | NAME 5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside |
| − | CAS_RN 680227-23-0 | + | CAS_RN 680227-23-0 |
| − | FORMULA C24H21O12 | + | FORMULA C24H21O12 |
| − | EXACTMASS 501.103301136 | + | EXACTMASS 501.103301136 |
| − | AVERAGEMASS 501.41634 | + | AVERAGEMASS 501.41634 |
| − | SMILES C(O3)(=Cc(c24)c(OC(O5)C(O)C(C(O)C(CO)5)O)c([o+1]c2cc(O)cc34)c(c1)ccc(c1)O)C(O)=O | + | SMILES C(O3)(=Cc(c24)c(OC(O5)C(O)C(C(O)C(CO)5)O)c([o+1]c2cc(O)cc34)c(c1)ccc(c1)O)C(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/
36 40 0 0 0 0 0 0 0 0999 V2000
-2.4659 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4659 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0370 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0370 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 1.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3225 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3919 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3919 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3225 1.5787 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.0579 1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7724 1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4869 1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4869 2.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7724 2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0579 2.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1210 2.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1210 1.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 -0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0370 -1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3225 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0255 -2.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7350 -2.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2995 -2.3153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1690 -0.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5015 -2.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3247 -2.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5973 -1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2288 -0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4055 -0.8071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1328 -1.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5593 -1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0614 -1.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6322 -2.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8592 -2.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0323 -1.8954 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 1 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
4 7 2 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 2 0 0 0 0
9 11 1 0 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
14 17 1 0 0 0 0
1 18 1 0 0 0 0
3 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 7 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
8 25 1 0 0 0 0
26 27 1 1 0 0 0
27 28 1 1 0 0 0
29 28 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 26 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
26 34 1 0 0 0 0
27 35 1 0 0 0 0
28 36 1 0 0 0 0
29 25 1 0 0 0 0
S SKP 8
ID FL7ARXGL0007
KNApSAcK_ID C00014871
NAME 5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside
CAS_RN 680227-23-0
FORMULA C24H21O12
EXACTMASS 501.103301136
AVERAGEMASS 501.41634
SMILES C(O3)(=Cc(c24)c(OC(O5)C(O)C(C(O)C(CO)5)O)c([o+1]c2cc(O)cc34)c(c1)ccc(c1)O)C(O)=O
M END
