| Properties | Image |
|---|
| MNX_ID | MNXM8234 |
 |
| reference | metacycM:CPD-14416 |
| formula | C30H53N15O13 |
| global charge | 0 |
| mol weight | 831.846 |
| InChIKey | SHZNCSVWZLZUED-QQCJEOGWSA-N |
| InChI | InChI=1S/C30H53N15O13/c31-13(10-19(46)41-14(24(51)52)4-1-7-38-28(32)33)22(49)44-17(11-20(47)42-15(25(53)54)5-2-8-39-29(34)35)23(50)45-18(27(57)58)12-21(48)43-16(26(55)56)6-3-9-40-30(36)37/h13-18H,1-12,31H2,(H,41,46)(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H4,32,33,38)(H4,34,35,39)(H4,36,37,40)/t13-,14-,15-,16-,17-,18-/m0/s1 |
| SMILES | NC(=[NH2+])NCCC[C@H](NC(=O)C[C@H](NC(=O)[C@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])NC(=O)[C@@H]([NH3+])CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-])C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C30H53N15O13/c31-13(10-19(46)41-14(24(51)52)4-1-7-38-28(32)33)22(49)44-17(11-20(47)42-15(25(53)54)5-2-8-39-29(34)35)23(50)45-18(27(57)58)12-21(48)43-16(26(55)56)6-3-9-40-30(36)37/h13-18H,1-12,31H2,(H,41,46)(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H4,32,33,38)(H4,34,35,39)(H4,36,37,40)/t13-,14-,15-,16-,17-,18-/m0/s1 |
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| SMILES (mnx) | [CH2:1]([CH2:4][C@@H:14]([C:24](=[O:51])[OH:52])[N:41]=[C:19]([CH2:10][C@@H:13]([C:22](=[N:44][C@@H:17]([CH2:11][C:20](=[N:42][C@@H:15]([CH2:5][CH2:2][CH2:8][NH:39][C:29](=[NH:34])[NH2:35])[C:25](=[O:53])[OH:54])[OH:47])[C:23](=[N:45][C@@H:18]([CH2:12][C:21](=[N:43][C@@H:16]([CH2:6][CH2:3][CH2:9][NH:40][C:30](=[NH:36])[NH2:37])[C:26](=[O:55])[OH:56])[OH:48])[C:27](=[O:57])[OH:58])[OH:50])[OH:49])[NH2:31])[OH:46])[CH2:7][NH:38][C:28](=[NH:32])[NH2:33] |
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