| Properties | Image |
|---|
| MNX_ID | MNXM1106940 |
 |
| reference | keggC:C16329 |
| formula | C39H64N7O19P3S |
| global charge | 0 |
| mol weight | 1059.96 |
| InChIKey | PDDHCVXPABQISO-VKZQHDIOSA-N |
| InChI | InChI=1S/C39H64N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-26,28,32-34,38,47,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/b7-5-/t24-,25?,26-,28+,32+,33+,34-,38+/m0/s1 |
| SMILES | CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](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/C39H64N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-26,28,32-34,38,47,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/b7-5-/t24-,25?,26-,28+,32+,33+,34-,38+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4]/[CH:5]=[CH:7]\[CH2:12][C@H:26]1[C@@H:24]([CH2:10][CH2:8][CH2:6][CH2:9][CH2:11][CH:25]([CH2:19][C:30](=[O:50])[S:69][CH2:18][CH2:17][N:41]=[C:29]([CH2:15][CH2:16][N:42]=[C:37]([C@@H:34]([C:39]([CH3:2])([CH3:3])[CH2:21][O:62][P:68]([OH:59])(=[O:60])[O:65][P:67]([OH:57])(=[O:58])[O:61][CH2:20][C@@H:28]2[C@@H:33]([O:64][P:66]([OH:54])([OH:55])=[O:56])[C@@H:32]([OH:51])[C@H:38]([N:46]3[CH:23]=[N:45][C:31]4=[C:35]([NH2:40])[N:43]=[CH:22][N:44]=[C:36]43)[O:63]2)[OH:52])[OH:53])[OH:49])[OH:47])[CH2:13][CH2:14][C:27]1=[O:48] |
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