Mol:PBX00011
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | OpenBabel10130914012D | + | OpenBabel10130914012D |
| − | + | ||
| − | 17 17 0 0 0 0 0 0 0 0999 V2000 | + | 17 17 0 0 0 0 0 0 0 0999 V2000 |
| − | 1273.6898-1255.5796 0.0000 C 0 0 0 0 0 | + | 1273.6898-1255.5796 0.0000 C 0 0 0 0 0 |
| − | 1408.4276-1022.2070 0.0000 C 0 0 0 0 0 | + | 1408.4276-1022.2070 0.0000 C 0 0 0 0 0 |
| − | 1273.6898 -788.8344 0.0000 O 0 0 0 0 0 | + | 1273.6898 -788.8344 0.0000 O 0 0 0 0 0 |
| − | 1677.9030-1022.2070 0.0000 O 0 0 0 0 0 | + | 1677.9030-1022.2070 0.0000 O 0 0 0 0 0 |
| − | 1812.6407 -788.8345 0.0000 C 0 0 0 0 0 | + | 1812.6407 -788.8345 0.0000 C 0 0 0 0 0 |
| − | 2082.1162 -788.8344 0.0000 C 0 0 0 0 0 | + | 2082.1162 -788.8344 0.0000 C 0 0 0 0 0 |
| − | 2216.8538 -555.4618 0.0000 N 0 0 0 0 0 | + | 2216.8538 -555.4618 0.0000 N 0 0 0 0 0 |
| − | 1983.4812 -420.7242 0.0000 C 0 0 0 0 0 | + | 1983.4812 -420.7242 0.0000 C 0 0 0 0 0 |
| − | 2450.2266 -690.1995 0.0000 C 0 0 0 0 0 | + | 2450.2266 -690.1995 0.0000 C 0 0 0 0 0 |
| − | 2351.5916 -322.0892 0.0000 C 0 0 0 0 0 | + | 2351.5916 -322.0892 0.0000 C 0 0 0 0 0 |
| − | 1004.2144-1255.5797 0.0000 C 0 0 0 0 0 | + | 1004.2144-1255.5797 0.0000 C 0 0 0 0 0 |
| − | 869.4767-1488.9524 0.0000 C 0 0 0 0 0 | + | 869.4767-1488.9524 0.0000 C 0 0 0 0 0 |
| − | 1004.2144-1722.3250 0.0000 C 0 0 0 0 0 | + | 1004.2144-1722.3250 0.0000 C 0 0 0 0 0 |
| − | 869.4767-1955.6975 0.0000 C 0 0 0 0 0 | + | 869.4767-1955.6975 0.0000 C 0 0 0 0 0 |
| − | 600.0012-1955.6975 0.0000 C 0 0 0 0 0 | + | 600.0012-1955.6975 0.0000 C 0 0 0 0 0 |
| − | 465.2635-1722.3250 0.0000 C 0 0 0 0 0 | + | 465.2635-1722.3250 0.0000 C 0 0 0 0 0 |
| − | 600.0012-1488.9524 0.0000 C 0 0 0 0 0 | + | 600.0012-1488.9524 0.0000 C 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 |
| − | 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 Cinnamoylcholine | + | NAME Cinnamoylcholine |
| + | ID PBX00011 | ||
| + | FORMULA C14H20NO2 | ||
| + | EXACTMASS 234.14940388899998 | ||
| + | AVERAGEMASS 234.31414 | ||
| + | SMILES O=C(OCCN(C)(C)C)C=Cc(c1)cccc1 | ||
M END | M END | ||
Latest revision as of 20:48, 21 February 2011
OpenBabel10130914012D 17 17 0 0 0 0 0 0 0 0999 V2000 1273.6898-1255.5796 0.0000 C 0 0 0 0 0 1408.4276-1022.2070 0.0000 C 0 0 0 0 0 1273.6898 -788.8344 0.0000 O 0 0 0 0 0 1677.9030-1022.2070 0.0000 O 0 0 0 0 0 1812.6407 -788.8345 0.0000 C 0 0 0 0 0 2082.1162 -788.8344 0.0000 C 0 0 0 0 0 2216.8538 -555.4618 0.0000 N 0 0 0 0 0 1983.4812 -420.7242 0.0000 C 0 0 0 0 0 2450.2266 -690.1995 0.0000 C 0 0 0 0 0 2351.5916 -322.0892 0.0000 C 0 0 0 0 0 1004.2144-1255.5797 0.0000 C 0 0 0 0 0 869.4767-1488.9524 0.0000 C 0 0 0 0 0 1004.2144-1722.3250 0.0000 C 0 0 0 0 0 869.4767-1955.6975 0.0000 C 0 0 0 0 0 600.0012-1955.6975 0.0000 C 0 0 0 0 0 465.2635-1722.3250 0.0000 C 0 0 0 0 0 600.0012-1488.9524 0.0000 C 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 16 17 2 0 0 0 M CHG 1 7 1 S SKP 6 NAME Cinnamoylcholine ID PBX00011 FORMULA C14H20NO2 EXACTMASS 234.14940388899998 AVERAGEMASS 234.31414 SMILES O=C(OCCN(C)(C)C)C=Cc(c1)cccc1 M END
