| Properties | Image |
|---|
| MNX_ID | MNXM157107 |
 |
| reference | metacycM:CPD-17167 |
| formula | C29H52N10O8 |
| global charge | 2 |
| mol weight | 668.797 |
| InChIKey | ZLIFOKMGWXMKQW-XWGDTHKKSA-P |
| InChI | InChI=1S/C29H50N10O8/c1-4-17(23(41)36-18(14-40)28(46)47)35-24(42)19-9-7-13-38(19)26(44)20-8-5-6-12-39(20)27(45)22(16(3)30)37-25(43)21(31)15(2)10-11-34-29(32)33/h4,15-16,18-22,40H,5-14,30-31H2,1-3H3,(H,35,42)(H,36,41)(H,37,43)(H,46,47)(H4,32,33,34)/p+2/b17-4-/t15?,16?,18?,19?,20?,21-,22-/m0/s1 |
| SMILES | C/C=C(\NC(=O)C1CCCN1C(=O)C1CCCCN1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])C(C)CCNC(N)=[NH2+])C(C)[NH3+])C(=O)NC(CO)C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C29H50N10O8/c1-4-17(23(41)36-18(14-40)28(46)47)35-24(42)19-9-7-13-38(19)26(44)20-8-5-6-12-39(20)27(45)22(16(3)30)37-25(43)21(31)15(2)10-11-34-29(32)33/h4,15-16,18-22,40H,5-14,30-31H2,1-3H3,(H,35,42)(H,36,41)(H,37,43)(H,46,47)(H4,32,33,34)/b17-4-/t15?,16?,18?,19?,20?,21-,22-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1]/[CH:4]=[C:17]([C:23](=[N:36]/[CH:18]([CH2:14][OH:40])[C:28](=[O:46])[OH:47])/[OH:41])\[N:35]=[C:24](\[CH:19]1[CH2:9][CH2:7][CH2:13][N:38]1[C:26]([CH:20]1[CH2:8][CH2:5][CH2:6][CH2:12][N:39]1[C:27]([C@H:22]([CH:16]([CH3:3])[NH2:30])[N:37]=[C:25]([C@H:21]([CH:15]([CH3:2])[CH2:10][CH2:11][NH:34][C:29](=[NH:32])[NH2:33])[NH2:31])[OH:43])=[O:45])=[O:44])[OH:42] |
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