| Properties | Image |
|---|
| MNX_ID | MNXM166027 |
 |
| reference | biggM:CE5168 |
| formula | C48H76N7O21P3S |
| global charge | -4 |
| mol weight | 1212.153 |
| InChIKey | PXHZOQNODUPJKC-WYPPBEQDSA-J |
| InChI | InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25+,26?,27+,28-,29?,30?,31-,32+,33-,34-,36?,38+,39+,40?,44-,47?,48-/m0/s1 |
| SMILES | C[C@@H](CC[C@H](O)[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(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@@H]1CCC2C3C(C[C@H](O)[C@]21C)C1(C)CC[C@@H](O)CC1C[C@H]3O |
MNX internals
| InChI (mnx) | InChI=1/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25+,26?,27+,28-,29?,30?,31-,32+,33-,34-,36?,38+,39+,40?,44-,47?,48-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@@H:24]([CH2:7][CH2:10][C@@H:31]([C@@H:25]([CH3:2])[C:45](=[O:64])[S:80][CH2:16][CH2:15][N:50]=[C:35]([CH2:12][CH2:14][N:51]=[C:43]([CH:40]([C:46]([CH3:3])([CH3:4])[CH2:21][O:73][P:79]([OH:70])(=[O:71])[O:76][P:78]([OH:68])(=[O:69])[O:72][CH2:20][C@H:33]1[C@@H:39]([O:75][P:77]([OH:65])([OH:66])=[O:67])[C@@H:38]([OH:61])[C@@H:44]([N:55]2[CH:23]=[N:54][C:37]3=[C:41]([NH2:49])[N:52]=[CH:22][N:53]=[C:42]32)[O:74]1)[OH:62])[OH:63])[OH:60])[OH:57])[C@@H:28]1[CH2:8][CH2:9][CH:29]2[CH:36]3[CH:30]([CH2:19][C@H:34]([OH:59])[C@@:48]12[CH3:6])[C:47]1([CH3:5])[CH2:13][CH2:11][C@@H:27]([OH:56])[CH2:17][CH:26]1[CH2:18][C@H:32]3[OH:58] |
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