| Properties | Image |
|---|
| MNX_ID | MNXM11357 |
 |
| reference | metacycM:CPD-12580 |
| formula | C17H23N3O12 |
| global charge | -2 |
| mol weight | 461.38 |
| InChIKey | VUKVSABSXJCFCP-UHFFFAOYSA-L |
| InChI | InChI=1S/C17H25N3O12/c18-9(13(24)25)2-4-19-10(21)7-16(30,14(26)27)8-12(23)32-6-5-20-11(22)1-3-17(20,31)15(28)29/h9,30-31H,1-8,18H2,(H,19,21)(H,24,25)(H,26,27)(H,28,29)/p-2 |
| SMILES | [NH3+]C(CCNC(=O)CC(O)(CC(=O)OCCN1C(=O)CCC1(O)C(=O)[O-])C(=O)[O-])C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C17H25N3O12/c18-9(13(24)25)2-4-19-10(21)7-16(30,14(26)27)8-12(23)32-6-5-20-11(22)1-3-17(20,31)15(28)29/h9,30-31H,1-8,18H2,(H,19,21)(H,24,25)(H,26,27)(H,28,29)/t9?,16?,17? |
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| SMILES (mnx) | [CH2:1]1[CH2:3][C:17]([C:15](=[O:28])[OH:29])([OH:31])[N:20]([CH2:5][CH2:6][O:32][C:12]([CH2:8][C:16]([CH2:7][C:10](=[N:19][CH2:4][CH2:2][CH:9]([C:13](=[O:24])[OH:25])[NH2:18])[OH:21])([C:14](=[O:26])[OH:27])[OH:30])=[O:23])[C:11]1=[O:22] |
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