| Properties | Image |
|---|
| MNX_ID | MNXM149107 |
 |
| reference | metacycM:methanofuran-d |
| formula | C49H62N9O23 |
| global charge | -5 |
| mol weight | 1145.075 |
| InChIKey | SVNKGCXYEYYHLT-POFDKVPJSA-I |
| InChI | InChI=1S/C49H67N9O23/c50-22-28-21-26(24-81-28)23-80-27-3-1-25(2-4-27)19-20-52-36(59)13-6-30(44(68)69)54-38(61)15-8-32(46(72)73)56-40(63)17-10-34(48(76)77)58-42(65)18-11-35(49(78)79)57-41(64)16-9-33(47(74)75)55-39(62)14-7-31(45(70)71)53-37(60)12-5-29(51)43(66)67/h1-4,21,24,29-35H,5-20,22-23,50-51H2,(H,52,59)(H,53,60)(H,54,61)(H,55,62)(H,56,63)(H,57,64)(H,58,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)/p-5/t29-,30-,31-,32-,33-,34-,35-/m0/s1 |
| SMILES | [NH3+]CC1=CC(COC2=CC=C(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C2)=CO1 |
MNX internals
| InChI (mnx) | InChI=1/C49H67N9O23/c50-22-28-21-26(24-81-28)23-80-27-3-1-25(2-4-27)19-20-52-36(59)13-6-30(44(68)69)54-38(61)15-8-32(46(72)73)56-40(63)17-10-34(48(76)77)58-42(65)18-11-35(49(78)79)57-41(64)16-9-33(47(74)75)55-39(62)14-7-31(45(70)71)53-37(60)12-5-29(51)43(66)67/h1-4,21,24,29-35H,5-20,22-23,50-51H2,(H,52,59)(H,53,60)(H,54,61)(H,55,62)(H,56,63)(H,57,64)(H,58,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)/t29-,30-,31-,32-,33-,34-,35-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:3][C:27]([O:80][CH2:23][C:26]2=[CH:24][O:81][C:28]([CH2:22][NH2:50])=[CH:21]2)=[CH:4][CH:2]=[C:25]1[CH2:19][CH2:20][N:52]=[C:36]([CH2:13][CH2:6][C@@H:30]([C:44](=[O:68])[OH:69])[N:54]=[C:38]([CH2:15][CH2:8][C@@H:32]([C:46](=[O:72])[OH:73])[N:56]=[C:40]([CH2:17][CH2:10][C@@H:34]([C:48](=[O:76])[OH:77])[N:58]=[C:42]([CH2:18][CH2:11][C@@H:35]([C:49](=[O:78])[OH:79])[N:57]=[C:41]([CH2:16][CH2:9][C@@H:33]([C:47](=[O:74])[OH:75])[N:55]=[C:39]([CH2:14][CH2:7][C@@H:31]([C:45](=[O:70])[OH:71])[N:53]=[C:37]([CH2:12][CH2:5][C@@H:29]([C:43](=[O:66])[OH:67])[NH2:51])[OH:60])[OH:62])[OH:64])[OH:65])[OH:63])[OH:61])[OH:59] |
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