| Properties | Image |
|---|
| MNX_ID | MNXM10308 |
 |
| reference | metacycM:CPD-22 |
| formula | C36H48N7O20P |
| global charge | -4 |
| mol weight | 929.783 |
| InChIKey | ZACHBVVMSPINJQ-XVKAKHOPSA-J |
| InChI | InChI=1S/C36H52N7O20P/c1-15(26-16(2)39-31-27(43(26)14-44)33(55)42-36(37)41-31)38-18-5-3-17(4-6-18)11-20(45)28(51)21(46)12-60-35-30(53)29(52)23(62-35)13-61-64(58,59)63-22(8-10-25(49)50)32(54)40-19(34(56)57)7-9-24(47)48/h3-6,14-16,19-23,26,28-30,35,38,45-46,51-53H,7-13H2,1-2H3,(H,40,54)(H,47,48)(H,49,50)(H,56,57)(H,58,59)(H4,37,39,41,42,55)/p-4/t15-,16+,19+,20+,21-,22+,23-,26+,28+,29-,30-,35+/m1/s1 |
| SMILES | C[C@@H]1NC2=C(C(=O)NC(N)=N2)N(C=O)[C@H]1[C@@H](C)NC1=CC=C(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)C=C1 |
MNX internals
| InChI (mnx) | InChI=1/C36H52N7O20P/c1-15(26-16(2)39-31-27(43(26)14-44)33(55)42-36(37)41-31)38-18-5-3-17(4-6-18)11-20(45)28(51)21(46)12-60-35-30(53)29(52)23(62-35)13-61-64(58,59)63-22(8-10-25(49)50)32(54)40-19(34(56)57)7-9-24(47)48/h3-6,14-16,19-23,26,28-30,35,38,45-46,51-53H,7-13H2,1-2H3,(H,40,54)(H,47,48)(H,49,50)(H,56,57)(H,58,59)(H4,37,39,41,42,55)/t15-,16+,19+,20+,21-,22+,23-,26+,28+,29-,30-,35+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:15]([C@H:26]1[C@H:16]([CH3:2])[NH:39][C:31]2=[C:27]([C:33]([OH:55])=[N:42][C:36](=[NH:37])[NH:41]2)[N:43]1[CH:14]=[O:44])[NH:38][C:18]1=[CH:6][CH:4]=[C:17]([CH2:11][C@@H:20]([C@@H:28]([C@@H:21]([CH2:12][O:60][C@@H:35]2[C@H:30]([OH:53])[C@H:29]([OH:52])[C@@H:23]([CH2:13][O:61][P:64]([OH:58])(=[O:59])[O:63][C@@H:22]([CH2:8][CH2:10][C:25](=[O:49])[OH:50])[C:32](=[N:40][C@@H:19]([CH2:7][CH2:9][C:24](=[O:47])[OH:48])[C:34](=[O:56])[OH:57])[OH:54])[O:62]2)[OH:46])[OH:51])[OH:45])[CH:3]=[CH:5]1 |
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