| Properties | Image |
|---|
| MNX_ID | MNXM167755 |
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| reference | sabiorkM:26971 |
| formula | C12H14NNaO5S |
| global charge | 0 |
| mol weight | 307.303 |
| InChIKey | ZQOULZVQOIBHEE-VUKDEKJYSA-M |
| InChI | InChI=1S/C12H15NO5S.Na/c1-5(14)7-10(15)13-8(6-3-2-4-18-6)9(12(16)17)19-11(7)13;/h5-7,11,14H,2-4H2,1H3,(H,16,17);/q;+1/p-1/t5-,6-,7+,11-;/m1./s1 |
| SMILES | C[C@@H](O)[C@H]1C(=O)N2C([C@H]3CCCO3)=C(C(=O)[O-])S[C@H]12.[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C12H15NO5S.Na/c1-5(14)7-10(15)13-8(6-3-2-4-18-6)9(12(16)17)19-11(7)13;/h5-7,11,14H,2-4H2,1H3,(H,16,17);/q;+1/t5-,6-,7+,11-;/m1./s1 |
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| SMILES (mnx) | [CH3:1][C@H:5]([C@H:7]1[C:10](=[O:15])[N:13]2[C:8]([C@H:6]3[CH2:3][CH2:2][CH2:4][O:18]3)=[C:9]([C:12](=[O:16])[OH:17])[S:19][C@H:11]12)[OH:14].[Na+:20] |
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