| Properties | Image |
|---|
| MNX_ID | MNXM1106938 |
 |
| reference | keggC:C16333 |
| formula | C37H60N7O19P3S |
| global charge | 0 |
| mol weight | 1031.906 |
| InChIKey | OMDQVIUYDJAWHX-GCCFKKQCSA-N |
| InChI | InChI=1S/C37H60N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-24,26,30-32,36,45,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/b6-5-/t22-,23?,24-,26+,30+,31+,32-,36+/m0/s1 |
| SMILES | CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CCCC(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/C37H60N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-24,26,30-32,36,45,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/b6-5-/t22-,23?,24-,26+,30+,31+,32-,36+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4]/[CH:5]=[CH:6]\[CH2:10][C@H:24]1[C@@H:22]([CH2:8][CH2:7][CH2:9][CH:23]([CH2:17][C:28](=[O:48])[S:67][CH2:16][CH2:15][N:39]=[C:27]([CH2:13][CH2:14][N:40]=[C:35]([C@@H:32]([C:37]([CH3:2])([CH3:3])[CH2:19][O:60][P:66]([OH:57])(=[O:58])[O:63][P:65]([OH:55])(=[O:56])[O:59][CH2:18][C@@H:26]2[C@@H:31]([O:62][P:64]([OH:52])([OH:53])=[O:54])[C@@H:30]([OH:49])[C@H:36]([N:44]3[CH:21]=[N:43][C:29]4=[C:33]([NH2:38])[N:41]=[CH:20][N:42]=[C:34]43)[O:61]2)[OH:50])[OH:51])[OH:47])[OH:45])[CH2:11][CH2:12][C:25]1=[O:46] |
|