| Properties | Image |
|---|
| MNX_ID | MNXM1371910 |
 |
| reference | keggC:C16468 |
| formula | C28H44N7O17P3S |
| global charge | 0 |
| mol weight | 875.681 |
| InChIKey | IFMYVRQEHQTINS-MEOYLLPMSA-N |
| InChI | InChI=1S/C28H44N7O17P3S/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/h5-7,14-15,17,21-23,27,38-39H,8-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/b7-5+/t17-,21-,22-,23+,27-/m1/s1 |
| SMILES | CC(C)=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O |
MNX internals
| InChI (mnx) | InChI=1/C28H44N7O17P3S/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/h5-7,14-15,17,21-23,27,38-39H,8-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/b7-5+/t17-,21-,22-,23+,27-/m1/s1 |
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| SMILES (mnx) | [CH:1](=[CH:2]\[CH:3]=[C:4](/[CH3:5])[CH3:6])\[C:7]([CH2:8][CH2:9][CH2:10][CH2:11][C:12]([CH2:13][CH2:14][CH2:15][C:16]([CH:17]([C:18]([CH2:19][CH2:20][C:27](=[CH2:28])([NH2:29])[S:56][P:53]([O:52][NH:35][n:32]1[n:31]([O:37][O:38]([OH:39])([OH:40])=[O:41])[n:30]([OH:36])[n:34]([O:44]2[O:43]3=[O:42]([O:46]=[O:45]2)[O:47]([OH:51])=[O:48][O:49]=[O:50]3)[nH:33]1)([PH2:54])=[PH:55])([CH3:25])[CH3:26])[CH3:24])=[CH2:23])=[CH2:22])=[CH2:21] |
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