| Properties | Image |
|---|
| MNX_ID | MNXM1100549 |
 |
| reference | metacycM:CPD-16960 |
| formula | C31H43N6O16P |
| global charge | -2 |
| mol weight | 786.685 |
| InChIKey | LPIWYGCHPICAME-DQEUQOBYSA-L |
| InChI | InChI=1S/C31H45N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,3,8-12H2,1-2H3,(H6-,32,34,35,36,40,41,45,46,47,48,49)/p-2/t13-,14?,17+,18-,19+,20-,22?,24+,25-,26-,30+/m1/s1 |
| SMILES | C=[N+]1C2=C(N=C(N)NC2=O)NC(C)C1[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)[O-])[C@@H](O)[C@H]2O)C=C1 |
MNX internals
| InChI (mnx) | InChI=1/C31H45N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,3,8-12H2,1-2H3,(H6-,32,34,35,36,40,41,45,46,47,48,49)/t13-,14?,17+,18-,19+,20-,22?,24+,25-,26-,30+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:13]([CH:22]1[CH:14]([CH3:2])[NH:34][C:27]2=[C:23]([C:28]([OH:45])=[N:36][C:31](=[NH:32])[NH:35]2)[N+:37]1=[CH2:3])[NH:33][C:16]1=[CH:7][CH:5]=[C:15]([CH2:10][C@@H:17]([C@@H:24]([C@@H:18]([CH2:11][O:50][C@@H:30]2[C@H:26]([OH:44])[C@H:25]([OH:43])[C@@H:20]([CH2:12][O:51][P:54]([O-:48])(=[O:49])[O:53][C@@H:19]([CH2:8][CH2:9][C:21](=[O:40])[OH:41])[C:29](=[O:46])[OH:47])[O:52]2)[OH:39])[OH:42])[OH:38])[CH:4]=[CH:6]1 |
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