Mol:BMMCLA--q002
From Metabolomics.JP
(Difference between revisions)
| Line 27: | Line 27: | ||
6 12 1 0 0 0 0 | 6 12 1 0 0 0 0 | ||
5 11 1 6 0 0 0 | 5 11 1 6 0 0 0 | ||
| − | S SKP | + | S SKP 7 |
ID BMMCLA--q002 | ID BMMCLA--q002 | ||
NAME 2-Dehydro-L-gulonolactone | NAME 2-Dehydro-L-gulonolactone | ||
| + | CAS_RN 7270-86-2 | ||
FORMULA C6H8O6 | FORMULA C6H8O6 | ||
EXACTMASS 176.032 | EXACTMASS 176.032 | ||
AVERAGEMASS 176.1241 | AVERAGEMASS 176.1241 | ||
| + | SMILES OC[C@H](O)[C@@H](O1)[C@H](O)C(=O)C(=O)1 | ||
SMILES OC[C@H](O)[C@@H](O1)[C@H](O)C(=O)C(=O)1 | SMILES OC[C@H](O)[C@@H](O1)[C@H](O)C(=O)C(=O)1 | ||
M END | M END | ||
Revision as of 12:34, 8 April 2010
Copyright: ARM project http://www.metabolome.jp/
12 12 0 0 1 0 0 0 0 0999 V2000
3.2601 0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 -0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 -0.6739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5691 -0.0861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5201 -0.3952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2633 0.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6723 1.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 -1.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2601 0.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7281 -1.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2143 -0.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 1 1 0 0 0 0
1 10 1 0 0 0 0
4 10 1 6 0 0 0
1 7 2 0 0 0 0
2 8 2 0 0 0 0
3 9 1 6 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 12 1 0 0 0 0
5 11 1 6 0 0 0
S SKP 7
ID BMMCLA--q002
NAME 2-Dehydro-L-gulonolactone
CAS_RN 7270-86-2
FORMULA C6H8O6
EXACTMASS 176.032
AVERAGEMASS 176.1241
SMILES OC[C@H](O)[C@@H](O1)[C@H](O)C(=O)C(=O)1
SMILES OC[C@H](O)[C@@H](O1)[C@H](O)C(=O)C(=O)1
M END
