| Properties | Image |
|---|
| MNX_ID | MNXM734286 |
 |
| reference | biggM:CE6228 |
| formula | C40H56N8O22P3S2 |
| global charge | -5 |
| mol weight | 1157.978 |
| InChIKey | FSCROZZUFXOEMF-FJUWKRMCSA-I |
| InChI | InChI=1S/C40H61N8O22P3S2/c1-40(2,21-67-73(64,65)70-72(62,63)66-19-26-33(69-71(59,60)61)32(54)38(68-26)48-23-47-31-35(42)45-22-46-36(31)48)34(55)37(56)44-16-15-28(50)43-17-18-74-30(53)14-9-7-5-3-4-6-8-12-27(75-20-24(41)39(57)58)25(49)11-10-13-29(51)52/h3-9,12,22-27,32-34,38,49,54-55H,10-11,13-21,41H2,1-2H3,(H,43,50)(H,44,56)(H,51,52)(H,57,58)(H,62,63)(H,64,65)(H2,42,45,46)(H2,59,60,61)/p-5/b5-3-,6-4+,9-7?,12-8?/t24-,25+,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=C\C=C[C@@H](SC[C@@H]([NH3+])C(=O)[O-])[C@@H](O)CCCC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C40H61N8O22P3S2/c1-40(2,21-67-73(64,65)70-72(62,63)66-19-26-33(69-71(59,60)61)32(54)38(68-26)48-23-47-31-35(42)45-22-46-36(31)48)34(55)37(56)44-16-15-28(50)43-17-18-74-30(53)14-9-7-5-3-4-6-8-12-27(75-20-24(41)39(57)58)25(49)11-10-13-29(51)52/h3-9,12,22-27,32-34,38,49,54-55H,10-11,13-21,41H2,1-2H3,(H,43,50)(H,44,56)(H,51,52)(H,57,58)(H,62,63)(H,64,65)(H2,42,45,46)(H2,59,60,61)/b5-3-,6-4+,9-7+,12-8+/t24-,25+,26-,27-,32+,33+,34?,38-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:40]([CH3:2])([CH2:21][O:67][P:73]([OH:64])(=[O:65])[O:70][P:72]([OH:62])(=[O:63])[O:66][CH2:19][C@@H:26]1[C@H:33]([O:69][P:71]([OH:59])([OH:60])=[O:61])[C@H:32]([OH:54])[C@H:38]([N:48]2[CH:23]=[N:47][C:31]3=[C:35]([NH2:42])[N:45]=[CH:22][N:46]=[C:36]32)[O:68]1)[CH:34]([C:37](=[N:44][CH2:16][CH2:15][C:28](=[N:43][CH2:17][CH2:18][S:74][C:30]([CH2:14]/[CH:9]=[CH:7]/[CH:5]=[CH:3]\[CH:4]=[CH:6]\[CH:8]=[CH:12]\[C@H:27]([C@H:25]([CH2:11][CH2:10][CH2:13][C:29](=[O:51])[OH:52])[OH:49])[S:75][CH2:20][C@H:24]([C:39](=[O:57])[OH:58])[NH2:41])=[O:53])[OH:50])[OH:56])[OH:55] |
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