Mol:PBX00012
From Metabolomics.JP
(Difference between revisions)
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| − | OpenBabel10130914012D | + | OpenBabel10130914012D |
| − | + | ||
| − | 18 18 0 0 0 0 0 0 0 0999 V2000 | + | 18 18 0 0 0 0 0 0 0 0999 V2000 |
| − | 1273.6899-1220.5446 0.0000 C 0 0 0 0 0 | + | 1273.6899-1220.5446 0.0000 C 0 0 0 0 0 |
| − | 1408.4276 -987.1720 0.0000 C 0 0 0 0 0 | + | 1408.4276 -987.1720 0.0000 C 0 0 0 0 0 |
| − | 1273.6899 -753.7996 0.0000 O 0 0 0 0 0 | + | 1273.6899 -753.7996 0.0000 O 0 0 0 0 0 |
| − | 1677.9028 -987.1721 0.0000 O 0 0 0 0 0 | + | 1677.9028 -987.1721 0.0000 O 0 0 0 0 0 |
| − | 1812.6405 -753.7996 0.0000 C 0 0 0 0 0 | + | 1812.6405 -753.7996 0.0000 C 0 0 0 0 0 |
| − | 2082.1160 -753.7996 0.0000 C 0 0 0 0 0 | + | 2082.1160 -753.7996 0.0000 C 0 0 0 0 0 |
| − | 2216.8535 -520.4270 0.0000 N 0 0 0 0 0 | + | 2216.8535 -520.4270 0.0000 N 0 0 0 0 0 |
| − | 1983.4811 -385.6895 0.0000 C 0 0 0 0 0 | + | 1983.4811 -385.6895 0.0000 C 0 0 0 0 0 |
| − | 2450.2261 -655.1647 0.0000 C 0 0 0 0 0 | + | 2450.2261 -655.1647 0.0000 C 0 0 0 0 0 |
| − | 2351.5913 -287.0545 0.0000 C 0 0 0 0 0 | + | 2351.5913 -287.0545 0.0000 C 0 0 0 0 0 |
| − | 1004.2146-1220.5447 0.0000 C 0 0 0 0 0 | + | 1004.2146-1220.5447 0.0000 C 0 0 0 0 0 |
| − | 869.4769-1453.9171 0.0000 C 0 0 0 0 0 | + | 869.4769-1453.9171 0.0000 C 0 0 0 0 0 |
| − | 1004.2146-1687.2897 0.0000 C 0 0 0 0 0 | + | 1004.2146-1687.2897 0.0000 C 0 0 0 0 0 |
| − | 869.4769-1920.6622 0.0000 C 0 0 0 0 0 | + | 869.4769-1920.6622 0.0000 C 0 0 0 0 0 |
| − | 600.0016-1920.6621 0.0000 C 0 0 0 0 0 | + | 600.0016-1920.6621 0.0000 C 0 0 0 0 0 |
| − | 465.2639-1687.2897 0.0000 C 0 0 0 0 0 | + | 465.2639-1687.2897 0.0000 C 0 0 0 0 0 |
| − | 600.0016-1453.9172 0.0000 C 0 0 0 0 0 | + | 600.0016-1453.9172 0.0000 C 0 0 0 0 0 |
| − | 465.2639-2154.0347 0.0000 O 0 0 0 0 0 | + | 465.2639-2154.0347 0.0000 O 0 0 0 0 0 |
| − | 1 2 1 0 0 0 | + | 1 2 1 0 0 0 |
| − | 1 11 2 0 0 0 | + | 1 11 2 0 0 0 |
| − | 2 3 2 0 0 0 | + | 2 3 2 0 0 0 |
| − | 2 4 1 0 0 0 | + | 2 4 1 0 0 0 |
| − | 4 5 1 0 0 0 | + | 4 5 1 0 0 0 |
| − | 5 6 1 0 0 0 | + | 5 6 1 0 0 0 |
| − | 6 7 1 0 0 0 | + | 6 7 1 0 0 0 |
| − | 7 8 1 0 0 0 | + | 7 8 1 0 0 0 |
| − | 7 9 1 0 0 0 | + | 7 9 1 0 0 0 |
| − | 7 10 1 0 0 0 | + | 7 10 1 0 0 0 |
| − | 11 12 1 0 0 0 | + | 11 12 1 0 0 0 |
| − | 12 13 2 0 0 0 | + | 12 13 2 0 0 0 |
| − | 12 17 1 0 0 0 | + | 12 17 1 0 0 0 |
| − | 13 14 1 0 0 0 | + | 13 14 1 0 0 0 |
| − | 14 15 2 0 0 0 | + | 14 15 2 0 0 0 |
| − | 15 16 1 0 0 0 | + | 15 16 1 0 0 0 |
| − | 15 18 1 0 0 0 | + | 15 18 1 0 0 0 |
| − | 16 17 2 0 0 0 | + | 16 17 2 0 0 0 |
| − | M CHG 1 7 1 | + | M CHG 1 7 1 |
| − | S SKP | + | S SKP 6 |
| − | NAME 4-Coumaroylcholine | + | NAME 4-Coumaroylcholine |
| + | ID PBX00012 | ||
| + | FORMULA C14H20NO3 | ||
| + | EXACTMASS 250.144318511 | ||
| + | AVERAGEMASS 250.31354000000002 | ||
| + | SMILES O=C(OCCN(C)(C)C)C=Cc(c1)ccc(O)c1 | ||
M END | M END | ||
Latest revision as of 20:48, 21 February 2011
OpenBabel10130914012D 18 18 0 0 0 0 0 0 0 0999 V2000 1273.6899-1220.5446 0.0000 C 0 0 0 0 0 1408.4276 -987.1720 0.0000 C 0 0 0 0 0 1273.6899 -753.7996 0.0000 O 0 0 0 0 0 1677.9028 -987.1721 0.0000 O 0 0 0 0 0 1812.6405 -753.7996 0.0000 C 0 0 0 0 0 2082.1160 -753.7996 0.0000 C 0 0 0 0 0 2216.8535 -520.4270 0.0000 N 0 0 0 0 0 1983.4811 -385.6895 0.0000 C 0 0 0 0 0 2450.2261 -655.1647 0.0000 C 0 0 0 0 0 2351.5913 -287.0545 0.0000 C 0 0 0 0 0 1004.2146-1220.5447 0.0000 C 0 0 0 0 0 869.4769-1453.9171 0.0000 C 0 0 0 0 0 1004.2146-1687.2897 0.0000 C 0 0 0 0 0 869.4769-1920.6622 0.0000 C 0 0 0 0 0 600.0016-1920.6621 0.0000 C 0 0 0 0 0 465.2639-1687.2897 0.0000 C 0 0 0 0 0 600.0016-1453.9172 0.0000 C 0 0 0 0 0 465.2639-2154.0347 0.0000 O 0 0 0 0 0 1 2 1 0 0 0 1 11 2 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 M CHG 1 7 1 S SKP 6 NAME 4-Coumaroylcholine ID PBX00012 FORMULA C14H20NO3 EXACTMASS 250.144318511 AVERAGEMASS 250.31354000000002 SMILES O=C(OCCN(C)(C)C)C=Cc(c1)ccc(O)c1 M END
