Mol:PBX00008
From Metabolomics.JP
(Difference between revisions)
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| − | OpenBabel10130914012D | + | OpenBabel10130914012D |
| − | + | ||
| − | 19 19 0 0 0 0 0 0 0 0999 V2000 | + | 19 19 0 0 0 0 0 0 0 0999 V2000 |
| − | 1174.3208 -295.5875 0.0000 C 0 0 0 0 0 | + | 1174.3208 -295.5875 0.0000 C 0 0 0 0 0 |
| − | 931.9622 -155.6617 0.0000 O 0 0 0 0 0 | + | 931.9622 -155.6617 0.0000 O 0 0 0 0 0 |
| − | 1416.6794 -155.6614 0.0000 O 0 0 0 0 0 | + | 1416.6794 -155.6614 0.0000 O 0 0 0 0 0 |
| − | 1659.0381 -295.5872 0.0000 C 0 0 0 0 0 | + | 1659.0381 -295.5872 0.0000 C 0 0 0 0 0 |
| − | 1901.3967 -155.6614 0.0000 C 0 0 0 0 0 | + | 1901.3967 -155.6614 0.0000 C 0 0 0 0 0 |
| − | 2143.7554 -295.5870 0.0000 N 0 0 0 0 0 | + | 2143.7554 -295.5870 0.0000 N 0 0 0 0 0 |
| − | 2003.8296 -537.9457 0.0000 C 0 0 0 0 0 | + | 2003.8296 -537.9457 0.0000 C 0 0 0 0 0 |
| − | 2283.6812 -53.2284 0.0000 C 0 0 0 0 0 | + | 2283.6812 -53.2284 0.0000 C 0 0 0 0 0 |
| − | 2386.1140 -435.5128 0.0000 C 0 0 0 0 0 | + | 2386.1140 -435.5128 0.0000 C 0 0 0 0 0 |
| − | 1174.3208 -575.4390 0.0000 C 0 0 0 0 0 | + | 1174.3208 -575.4390 0.0000 C 0 0 0 0 0 |
| − | 931.9622 -715.3649 0.0000 C 0 0 0 0 0 | + | 931.9622 -715.3649 0.0000 C 0 0 0 0 0 |
| − | 1174.3208-1135.1423 0.0000 C 0 0 0 0 0 | + | 1174.3208-1135.1423 0.0000 C 0 0 0 0 0 |
| − | 1174.3208-1414.9939 0.0000 C 0 0 0 0 0 | + | 1174.3208-1414.9939 0.0000 C 0 0 0 0 0 |
| − | 931.9620-1554.9198 0.0000 C 0 0 0 0 0 | + | 931.9620-1554.9198 0.0000 C 0 0 0 0 0 |
| − | 689.6035-1414.9939 0.0000 C 0 0 0 0 0 | + | 689.6035-1414.9939 0.0000 C 0 0 0 0 0 |
| − | 689.6035-1135.1423 0.0000 C 0 0 0 0 0 | + | 689.6035-1135.1423 0.0000 C 0 0 0 0 0 |
| − | 931.9622 -995.2165 0.0000 C 0 0 0 0 0 | + | 931.9622 -995.2165 0.0000 C 0 0 0 0 0 |
| − | 931.9622-1834.7715 0.0000 O 0 0 0 0 0 | + | 931.9622-1834.7715 0.0000 O 0 0 0 0 0 |
| − | 447.2448-1554.9198 0.0000 O 0 0 0 0 0 | + | 447.2448-1554.9198 0.0000 O 0 0 0 0 0 |
| − | 1 2 2 0 0 0 | + | 1 2 2 0 0 0 |
| − | 1 3 1 0 0 0 | + | 1 3 1 0 0 0 |
| − | 1 10 1 0 0 0 | + | 1 10 1 0 0 0 |
| − | 3 4 1 0 0 0 | + | 3 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 |
| − | 6 8 1 0 0 0 | + | 6 8 1 0 0 0 |
| − | 6 9 1 0 0 0 | + | 6 9 1 0 0 0 |
| − | 10 11 2 0 0 0 | + | 10 11 2 0 0 0 |
| − | 11 17 1 0 0 0 | + | 11 17 1 0 0 0 |
| − | 12 13 1 0 0 0 | + | 12 13 1 0 0 0 |
| − | 12 17 2 0 0 0 | + | 12 17 2 0 0 0 |
| − | 13 14 2 0 0 0 | + | 13 14 2 0 0 0 |
| − | 14 15 1 0 0 0 | + | 14 15 1 0 0 0 |
| − | 14 18 1 0 0 0 | + | 14 18 1 0 0 0 |
| − | 15 16 2 0 0 0 | + | 15 16 2 0 0 0 |
| − | 15 19 1 0 0 0 | + | 15 19 1 0 0 0 |
| − | 16 17 1 0 0 0 | + | 16 17 1 0 0 0 |
| − | M CHG 1 6 1 | + | M CHG 1 6 1 |
| − | S SKP | + | S SKP 6 |
| − | NAME Caffeoylcholine | + | NAME Caffeoylcholine |
| + | ID PBX00008 | ||
| + | FORMULA C14H20NO4 | ||
| + | EXACTMASS 266.139233133 | ||
| + | AVERAGEMASS 266.31294 | ||
| + | SMILES O=C(OCCN(C)(C)C)C=Cc(c1)cc(O)c(O)c1 | ||
M END | M END | ||
Latest revision as of 20:48, 21 February 2011
OpenBabel10130914012D 19 19 0 0 0 0 0 0 0 0999 V2000 1174.3208 -295.5875 0.0000 C 0 0 0 0 0 931.9622 -155.6617 0.0000 O 0 0 0 0 0 1416.6794 -155.6614 0.0000 O 0 0 0 0 0 1659.0381 -295.5872 0.0000 C 0 0 0 0 0 1901.3967 -155.6614 0.0000 C 0 0 0 0 0 2143.7554 -295.5870 0.0000 N 0 0 0 0 0 2003.8296 -537.9457 0.0000 C 0 0 0 0 0 2283.6812 -53.2284 0.0000 C 0 0 0 0 0 2386.1140 -435.5128 0.0000 C 0 0 0 0 0 1174.3208 -575.4390 0.0000 C 0 0 0 0 0 931.9622 -715.3649 0.0000 C 0 0 0 0 0 1174.3208-1135.1423 0.0000 C 0 0 0 0 0 1174.3208-1414.9939 0.0000 C 0 0 0 0 0 931.9620-1554.9198 0.0000 C 0 0 0 0 0 689.6035-1414.9939 0.0000 C 0 0 0 0 0 689.6035-1135.1423 0.0000 C 0 0 0 0 0 931.9622 -995.2165 0.0000 C 0 0 0 0 0 931.9622-1834.7715 0.0000 O 0 0 0 0 0 447.2448-1554.9198 0.0000 O 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 10 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 17 2 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 M CHG 1 6 1 S SKP 6 NAME Caffeoylcholine ID PBX00008 FORMULA C14H20NO4 EXACTMASS 266.139233133 AVERAGEMASS 266.31294 SMILES O=C(OCCN(C)(C)C)C=Cc(c1)cc(O)c(O)c1 M END
