| Properties | Image |
|---|
| MNX_ID | MNXM527932 |
 |
| reference | chebi:90629 |
| formula | C40H78N12O12S |
| global charge | 0 |
| mol weight | 951.203 |
| InChIKey | CIPMKIHUGVGQTG-VFFZMTJFSA-N |
| InChI | InChI=1S/2C20H38N6O4.H2O4S/c2*1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22;1-5(2,3)4/h2*11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23);(H2,1,2,3,4)/t2*15-,16-,17-;/m00./s1 |
| SMILES | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N.CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N.O=S(=O)(O)O |
MNX internals
| InChI (mnx) | InChI=1/2C20H38N6O4.H2O4S/c2*1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22;1-5(2,3)4/h2*11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23);(H2,1,2,3,4)/t2*15-,16-,17-;/m00./s1 |
 |
| SMILES (mnx) | [CH3:1][CH:12]([CH3:2])[CH2:9][C@@H:16]([C:19](=[N:26][C@@H:17]([CH2:10][CH:13]([CH3:3])[CH3:4])[C:18](=[N:25][C@@H:15]([CH2:7][CH2:6][CH2:8][NH:23][C:20](=[NH:21])[NH2:22])[CH:11]=[O:27])[OH:29])[OH:30])[N:24]=[C:14]([CH3:5])[OH:28].[CH3:31][CH:42]([CH3:32])[CH2:39][C@@H:46]([C:49](=[N:56][C@@H:47]([CH2:40][CH:43]([CH3:33])[CH3:34])[C:48](=[N:55][C@@H:45]([CH2:37][CH2:36][CH2:38][NH:53][C:50](=[NH:51])[NH2:52])[CH:41]=[O:57])[OH:59])[OH:60])[N:54]=[C:44]([CH3:35])[OH:58].[OH:61][S:65]([OH:62])(=[O:63])=[O:64] |
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