| Properties | Image |
|---|
| MNX_ID | MNXM734422 |
 |
| reference | biggM:CE6191 |
| formula | C44H62N8O22P3S2 |
| global charge | -5 |
| mol weight | 1212.07 |
| InChIKey | KBFUWUDFICVJDA-LPQCEFMUSA-I |
| InChI | InChI=1S/C44H67N8O22P3S2/c1-44(2,25-71-77(68,69)74-76(66,67)70-23-30-37(73-75(63,64)65)36(58)42(72-30)52-27-51-35-39(46)49-26-50-40(35)52)38(59)41(60)48-20-19-32(54)47-21-22-78-34(57)18-13-11-9-7-5-3-4-6-8-10-12-16-31(79-24-28(45)43(61)62)29(53)15-14-17-33(55)56/h4-8,10,12-13,16,18,26-31,36-38,42,53,58-59H,3,9,11,14-15,17,19-25,45H2,1-2H3,(H,47,54)(H,48,60)(H,55,56)(H,61,62)(H,66,67)(H,68,69)(H2,46,49,50)(H2,63,64,65)/p-5/b6-4-,7-5-,10-8?,16-12?,18-13+/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)/C=C/CC/C=C\C/C=C\C=CC=C[C@@H](SC[C@@H]([NH3+])C(=O)[O-])[C@@H](O)CCCC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C44H67N8O22P3S2/c1-44(2,25-71-77(68,69)74-76(66,67)70-23-30-37(73-75(63,64)65)36(58)42(72-30)52-27-51-35-39(46)49-26-50-40(35)52)38(59)41(60)48-20-19-32(54)47-21-22-78-34(57)18-13-11-9-7-5-3-4-6-8-10-12-16-31(79-24-28(45)43(61)62)29(53)15-14-17-33(55)56/h4-8,10,12-13,16,18,26-31,36-38,42,53,58-59H,3,9,11,14-15,17,19-25,45H2,1-2H3,(H,47,54)(H,48,60)(H,55,56)(H,61,62)(H,66,67)(H,68,69)(H2,46,49,50)(H2,63,64,65)/b6-4-,7-5-,10-8+,16-12?,18-13+/t28-,29+,30-,31-,36+,37+,38?,42-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:44]([CH3:2])([CH2:25][O:71][P:77]([OH:68])(=[O:69])[O:74][P:76]([OH:66])(=[O:67])[O:70][CH2:23][C@@H:30]1[C@H:37]([O:73][P:75]([OH:63])([OH:64])=[O:65])[C@H:36]([OH:58])[C@H:42]([N:52]2[CH:27]=[N:51][C:35]3=[C:39]([NH2:46])[N:49]=[CH:26][N:50]=[C:40]32)[O:72]1)[CH:38]([C:41](=[N:48][CH2:20][CH2:19][C:32](=[N:47][CH2:21][CH2:22][S:78][C:34](/[CH:18]=[CH:13]/[CH2:11][CH2:9]/[CH:7]=[CH:5]\[CH2:3]/[CH:4]=[CH:6]\[CH:8]=[CH:10]\[CH:12]=[CH:16][C@H:31]([C@H:29]([CH2:15][CH2:14][CH2:17][C:33](=[O:55])[OH:56])[OH:53])[S:79][CH2:24][C@H:28]([C:43](=[O:61])[OH:62])[NH2:45])=[O:57])[OH:54])[OH:60])[OH:59] |
|