| Properties | Image |
|---|
| MNX_ID | MNXM730782 |
 |
| reference | chebi:80448 |
| formula | C39H64N7O18P3S |
| global charge | 0 |
| mol weight | 1043.961 |
| InChIKey | JZIQDJLBFKTBAK-NGMBVTCHSA-N |
| InChI | InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-/t25-,26-,28+,32+,33+,34?,38+/m0/s1 |
| SMILES | CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CCCCCCCC(=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/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-/t25-,26-,28+,32+,33+,34?,38+/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4]/[CH:5]=[CH:9]\[CH2:13][C@H:26]1[C@@H:25]([CH2:12][CH2:10][CH2:7][CH2:6][CH2:8][CH2:11][CH2:14][C:30](=[O:49])[S:68][CH2:20][CH2:19][N:41]=[C:29]([CH2:17][CH2:18][N:42]=[C:37]([CH:34]([C:39]([CH3:2])([CH3:3])[CH2:22][O:61][P:67]([OH:58])(=[O:59])[O:64][P:66]([OH:56])(=[O:57])[O:60][CH2:21][C@@H:28]2[C@@H:33]([O:63][P:65]([OH:53])([OH:54])=[O:55])[C@@H:32]([OH:50])[C@H:38]([N:46]3[CH:24]=[N:45][C:31]4=[C:35]([NH2:40])[N:43]=[CH:23][N:44]=[C:36]43)[O:62]2)[OH:51])[OH:52])[OH:48])[CH2:15][CH2:16][C:27]1=[O:47] |
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