| Properties | Image |
|---|
| MNX_ID | MNXM738154 |
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| reference | chebi:80513 |
| formula | C28H46N7O17P3S |
| global charge | 0 |
| mol weight | 877.697 |
| InChIKey | BEYYLHUMFMWPLH-AXEMQUGESA-N |
| InChI | InChI=1S/C28H46N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h6,14-15,17,21-23,27,38-39H,5,7-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23?,27-/m1/s1 |
| SMILES | CC(C)=CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)(O)O |
MNX internals
| InChI (mnx) | InChI=1/C28H46N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h6,14-15,17,21-23,27,38-39H,5,7-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23?,27-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:16]([CH3:2])=[CH:6][CH2:5][CH2:7][C:19](=[O:37])[S:56][CH2:11][CH2:10][N:30]=[C:18]([CH2:8][CH2:9][N:31]=[C:26]([CH:23]([C:28]([CH3:3])([CH3:4])[CH2:13][O:49][P:55]([OH:46])(=[O:47])[O:52][P:54]([OH:44])(=[O:45])[O:48][CH2:12][C@@H:17]1[C@@H:22]([O:51][P:53]([OH:41])([OH:42])=[O:43])[C@@H:21]([OH:38])[C@H:27]([N:35]2[CH:15]=[N:34][C:20]3=[C:24]([NH2:29])[N:32]=[CH:14][N:33]=[C:25]32)[O:50]1)[OH:39])[OH:40])[OH:36] |
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