| Properties | Image |
MNX_ID | MNXM105399 |
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reference | keggD:D08025 |
formula | C10H18N3NaO6S |
global charge | 0 |
mol weight | 331.326 |
InChIKey | JOHWJZOCWZYVES-USPAICOZSA-N |
InChI | InChI=1S/C10H17N3O6S.Na.H/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;;/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);;/t5-,6-;;/m0../s1 |
SMILES | N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.[NaH] |
MNX internals
InChI (mnx) | InChI=1/C10H17N3O6S.Na.H/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;;/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);;/t5-,6-;;/m0../s1 |
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SMILES (mnx) | [CH2:1]([CH2:2][C:7](=[N:13][C@@H:6]([CH2:4][SH:20])[C:9](=[N:12][CH2:3][C:8](=[O:15])[OH:16])[OH:17])[OH:14])[C@@H:5]([C:10](=[O:18])[OH:19])[NH2:11].[H].[Na:21] |
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