| Properties | Image |
|---|
| MNX_ID | MNXM148315 |
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| reference | metacycM:CPD-17165 |
| formula | C23H38N9O6 |
| global charge | 1 |
| mol weight | 536.614 |
| InChIKey | INRNKHHTEKJDTA-JKXRSWOVSA-O |
| InChI | InChI=1S/C23H37N9O6/c1-11(2)10-13(24)19(33)31-17(12(3)6-8-28-22(26)27)20(34)29-14-4-5-16(38-18(14)21(35)36)32-9-7-15(25)30-23(32)37/h4-5,7,9,11-14,16-18H,6,8,10,24H2,1-3H3,(H,29,34)(H,31,33)(H,35,36)(H2,25,30,37)(H4,26,27,28)/p+1/t12?,13-,14-,16+,17-,18-/m0/s1 |
| SMILES | CC(C)C[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@H]1C=C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1C(=O)[O-])C(C)CCNC(N)=[NH2+] |
MNX internals
| InChI (mnx) | InChI=1/C23H37N9O6/c1-11(2)10-13(24)19(33)31-17(12(3)6-8-28-22(26)27)20(34)29-14-4-5-16(38-18(14)21(35)36)32-9-7-15(25)30-23(32)37/h4-5,7,9,11-14,16-18H,6,8,10,24H2,1-3H3,(H,29,34)(H,31,33)(H,35,36)(H2,25,30,37)(H4,26,27,28)/t12?,13-,14-,16+,17-,18-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH:11]([CH3:2])[CH2:10][C@@H:13]([C:19](=[N:31][C@@H:17]([CH:12]([CH3:3])[CH2:6][CH2:8][NH:28][C:22](=[NH:26])[NH2:27])[C:20](=[N:29][C@H:14]1[CH:4]=[CH:5][C@H:16]([N:32]2[CH:9]=[CH:7][C:15](=[NH:25])[N:30]=[C:23]2[OH:37])[O:38][C@@H:18]1[C:21](=[O:35])[OH:36])[OH:34])[OH:33])[NH2:24] |
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