Mol:PBX00029
From Metabolomics.JP
(Difference between revisions)
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| − | OpenBabel10130914012D | + | OpenBabel10130914012D |
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| − | 14 13 0 0 0 0 0 0 0 0999 V2000 | + | 14 13 0 0 0 0 0 0 0 0999 V2000 |
| − | 1155.6317-1111.1910 0.0000 N 0 0 0 0 0 | + | 1155.6317-1111.1910 0.0000 N 0 0 0 0 0 |
| − | 1155.6317-1283.2957 0.0000 C 0 0 0 0 0 | + | 1155.6317-1283.2957 0.0000 C 0 0 0 0 0 |
| − | 1006.5847-1369.3479 0.0000 C 0 0 0 0 0 | + | 1006.5847-1369.3479 0.0000 C 0 0 0 0 0 |
| − | 857.5377-1283.2957 0.0000 O 0 0 0 0 0 | + | 857.5377-1283.2957 0.0000 O 0 0 0 0 0 |
| − | 1006.5847-1541.4525 0.0000 O 0 0 0 0 0 | + | 1006.5847-1541.4525 0.0000 O 0 0 0 0 0 |
| − | 1304.6787-1369.3479 0.0000 C 0 0 0 0 0 | + | 1304.6787-1369.3479 0.0000 C 0 0 0 0 0 |
| − | 1453.7256-1283.2957 0.0000 S 0 0 0 0 0 | + | 1453.7256-1283.2957 0.0000 S 0 0 0 0 0 |
| − | 1602.7726-1369.3479 0.0000 S 0 0 0 0 0 | + | 1602.7726-1369.3479 0.0000 S 0 0 0 0 0 |
| − | 1751.8196-1283.2957 0.0000 C 0 0 0 0 0 | + | 1751.8196-1283.2957 0.0000 C 0 0 0 0 0 |
| − | 1900.8666-1369.3479 0.0000 C 0 0 0 0 0 | + | 1900.8666-1369.3479 0.0000 C 0 0 0 0 0 |
| − | 1900.8666-1541.4525 0.0000 C 0 0 0 0 0 | + | 1900.8666-1541.4525 0.0000 C 0 0 0 0 0 |
| − | 1751.8196-1627.5049 0.0000 O 0 0 0 0 0 | + | 1751.8196-1627.5049 0.0000 O 0 0 0 0 0 |
| − | 2049.9136-1627.5049 0.0000 O 0 0 0 0 0 | + | 2049.9136-1627.5049 0.0000 O 0 0 0 0 0 |
| − | 2049.9136-1283.2957 0.0000 N 0 0 0 0 0 | + | 2049.9136-1283.2957 0.0000 N 0 0 0 0 0 |
| − | 1 2 1 0 0 0 | + | 1 2 1 0 0 0 |
| − | 2 3 1 0 0 0 | + | 2 3 1 0 0 0 |
| − | 2 6 1 0 0 0 | + | 2 6 1 0 0 0 |
| − | 3 4 2 0 0 0 | + | 3 4 2 0 0 0 |
| − | 3 5 1 0 0 0 | + | 3 5 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 |
| − | 8 9 1 0 0 0 | + | 8 9 1 0 0 0 |
| − | 9 10 1 0 0 0 | + | 9 10 1 0 0 0 |
| − | 10 11 1 0 0 0 | + | 10 11 1 0 0 0 |
| − | 10 14 1 0 0 0 | + | 10 14 1 0 0 0 |
| − | 11 12 1 0 0 0 | + | 11 12 1 0 0 0 |
| − | 11 13 2 0 0 0 | + | 11 13 2 0 0 0 |
| − | S SKP | + | S SKP 6 |
| − | NAME Cystine | + | NAME Cystine |
| + | ID PBX00029 | ||
| + | FORMULA C6H12N2O4S2 | ||
| + | EXACTMASS 240.02384826199997 | ||
| + | AVERAGEMASS 240.30256 | ||
| + | SMILES OC(=O)C(N)CSSCC(N)C(O)=O | ||
M END | M END | ||
Latest revision as of 20:48, 21 February 2011
OpenBabel10130914012D 14 13 0 0 0 0 0 0 0 0999 V2000 1155.6317-1111.1910 0.0000 N 0 0 0 0 0 1155.6317-1283.2957 0.0000 C 0 0 0 0 0 1006.5847-1369.3479 0.0000 C 0 0 0 0 0 857.5377-1283.2957 0.0000 O 0 0 0 0 0 1006.5847-1541.4525 0.0000 O 0 0 0 0 0 1304.6787-1369.3479 0.0000 C 0 0 0 0 0 1453.7256-1283.2957 0.0000 S 0 0 0 0 0 1602.7726-1369.3479 0.0000 S 0 0 0 0 0 1751.8196-1283.2957 0.0000 C 0 0 0 0 0 1900.8666-1369.3479 0.0000 C 0 0 0 0 0 1900.8666-1541.4525 0.0000 C 0 0 0 0 0 1751.8196-1627.5049 0.0000 O 0 0 0 0 0 2049.9136-1627.5049 0.0000 O 0 0 0 0 0 2049.9136-1283.2957 0.0000 N 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 S SKP 6 NAME Cystine ID PBX00029 FORMULA C6H12N2O4S2 EXACTMASS 240.02384826199997 AVERAGEMASS 240.30256 SMILES OC(=O)C(N)CSSCC(N)C(O)=O M END
