| Properties | Image |
|---|
| MNX_ID | MNXM734415 |
 |
| reference | biggM:CE6184 |
| formula | C39H55N7O21P3S |
| global charge | -5 |
| mol weight | 1082.886 |
| InChIKey | CQLBXHGTJMWNLT-YKCOLWQXSA-I |
| InChI | InChI=1S/C39H60N7O21P3S/c1-39(2,22-64-70(61,62)67-69(59,60)63-21-27-33(66-68(56,57)58)32(53)38(65-27)46-24-45-31-35(40)43-23-44-36(31)46)34(54)37(55)42-18-17-28(49)41-19-20-71-30(52)16-9-5-8-13-25(47)11-6-3-4-7-12-26(48)14-10-15-29(50)51/h3-8,11-12,23-27,32-34,38,47-48,53-54H,9-10,13-22H2,1-2H3,(H,41,49)(H,42,55)(H,50,51)(H,59,60)(H,61,62)(H2,40,43,44)(H2,56,57,58)/p-5/b4-3+,8-5-,11-6+,12-7-/t25-,26+,27-,32+,33+,34?,38-/m1/s1 |
| SMILES | CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H](O)[C@H]1OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCCSC(=O)CC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C39H60N7O21P3S/c1-39(2,22-64-70(61,62)67-69(59,60)63-21-27-33(66-68(56,57)58)32(53)38(65-27)46-24-45-31-35(40)43-23-44-36(31)46)34(54)37(55)42-18-17-28(49)41-19-20-71-30(52)16-9-5-8-13-25(47)11-6-3-4-7-12-26(48)14-10-15-29(50)51/h3-8,11-12,23-27,32-34,38,47-48,53-54H,9-10,13-22H2,1-2H3,(H,41,49)(H,42,55)(H,50,51)(H,59,60)(H,61,62)(H2,40,43,44)(H2,56,57,58)/b4-3+,8-5-,11-6+,12-7-/t25-,26+,27-,32+,33+,34?,38-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:39]([CH3:2])([CH2:22][O:64][P:70]([OH:61])(=[O:62])[O:67][P:69]([OH:59])(=[O:60])[O:63][CH2:21][C@@H:27]1[C@H:33]([O:66][P:68]([OH:56])([OH:57])=[O:58])[C@H:32]([OH:53])[C@H:38]([N:46]2[CH:24]=[N:45][C:31]3=[C:35]([NH2:40])[N:43]=[CH:23][N:44]=[C:36]32)[O:65]1)[CH:34]([C:37](=[N:42][CH2:18][CH2:17][C:28](=[N:41][CH2:19][CH2:20][S:71][C:30]([CH2:16][CH2:9]/[CH:5]=[CH:8]\[CH2:13][C@@H:25](/[CH:11]=[CH:6]/[CH:3]=[CH:4]/[CH:7]=[CH:12]\[C@@H:26]([CH2:14][CH2:10][CH2:15][C:29](=[O:50])[OH:51])[OH:48])[OH:47])=[O:52])[OH:49])[OH:55])[OH:54] |
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