| Properties | Image |
|---|
| MNX_ID | MNXM736782 |
 |
| reference | biggM:CE6189 |
| formula | C44H62N8O23P3S2 |
| global charge | -5 |
| mol weight | 1228.069 |
| InChIKey | HSPIWFCPBFIZFA-YXOUQQAOSA-I |
| InChI | InChI=1S/C44H67N8O23P3S2/c1-44(2,24-72-78(69,70)75-77(67,68)71-22-30-37(74-76(64,65)66)36(59)42(73-30)52-26-51-35-39(46)49-25-50-40(35)52)38(60)41(61)48-18-17-32(55)47-19-20-79-34(58)21-27(53)13-10-8-6-4-3-5-7-9-11-15-31(80-23-28(45)43(62)63)29(54)14-12-16-33(56)57/h3,5-9,11,15,25-26,28-31,36-38,42,54,59-60H,4,10,12-14,16-24,45H2,1-2H3,(H,47,55)(H,48,61)(H,56,57)(H,62,63)(H,67,68)(H,69,70)(H2,46,49,50)(H2,64,65,66)/p-5/b5-3-,8-6-,9-7+,15-11+/t28-,29+,30-,31-,36+,37+,38?,42-/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(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H]([NH3+])C(=O)[O-])[C@@H](O)CCCC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C44H67N8O23P3S2/c1-44(2,24-72-78(69,70)75-77(67,68)71-22-30-37(74-76(64,65)66)36(59)42(73-30)52-26-51-35-39(46)49-25-50-40(35)52)38(60)41(61)48-18-17-32(55)47-19-20-79-34(58)21-27(53)13-10-8-6-4-3-5-7-9-11-15-31(80-23-28(45)43(62)63)29(54)14-12-16-33(56)57/h3,5-9,11,15,25-26,28-31,36-38,42,54,59-60H,4,10,12-14,16-24,45H2,1-2H3,(H,47,55)(H,48,61)(H,56,57)(H,62,63)(H,67,68)(H,69,70)(H2,46,49,50)(H2,64,65,66)/b5-3-,8-6-,9-7+,15-11+/t28-,29+,30-,31-,36+,37+,38?,42-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:44]([CH3:2])([CH2:24][O:72][P:78]([OH:69])(=[O:70])[O:75][P:77]([OH:67])(=[O:68])[O:71][CH2:22][C@@H:30]1[C@H:37]([O:74][P:76]([OH:64])([OH:65])=[O:66])[C@H:36]([OH:59])[C@H:42]([N:52]2[CH:26]=[N:51][C:35]3=[C:39]([NH2:46])[N:49]=[CH:25][N:50]=[C:40]32)[O:73]1)[CH:38]([C:41](=[N:48][CH2:18][CH2:17][C:32](=[N:47][CH2:19][CH2:20][S:79][C:34]([CH2:21][C:27]([CH2:13][CH2:10]/[CH:8]=[CH:6]\[CH2:4]/[CH:3]=[CH:5]\[CH:7]=[CH:9]\[CH:11]=[CH:15]\[C@H:31]([C@H:29]([CH2:14][CH2:12][CH2:16][C:33](=[O:56])[OH:57])[OH:54])[S:80][CH2:23][C@H:28]([C:43](=[O:62])[OH:63])[NH2:45])=[O:53])=[O:58])[OH:55])[OH:61])[OH:60] |
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