| Properties | Image |
|---|
| MNX_ID | MNXM1128542 |
 |
| reference | chebi:166976 |
| formula | C43H59N8O22P3S |
| global charge | -4 |
| mol weight | 1164.968 |
| InChIKey | JCDSEEFGQRURNN-LRZHQNEJSA-J |
| InChI | InChI=1S/C43H63N8O22P3S/c1-23(68-42-28(52)17-29(24(2)69-42)71-41(58)26-18-47-27-11-7-6-10-25(26)27)9-5-8-12-32(54)77-16-15-45-31(53)13-14-46-39(57)36(56)43(3,4)20-67-76(64,65)73-75(62,63)66-19-30-35(72-74(59,60)61)34(55)40(70-30)51-22-50-33-37(44)48-21-49-38(33)51/h6-7,10-11,18,21-24,28-30,34-36,40,42,47,52,55-56H,5,8-9,12-17,19-20H2,1-4H3,(H,45,53)(H,46,57)(H,62,63)(H,64,65)(H2,44,48,49)(H2,59,60,61)/p-4/t23-,24+,28-,29-,30-,34-,35-,36+,40-,42-/m1/s1 |
| SMILES | C[C@H](CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])O[C@@H]1O[C@@H](C)[C@H](OC(=O)C2=CNC3=C2C=CC=C3)C[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C43H63N8O22P3S/c1-23(68-42-28(52)17-29(24(2)69-42)71-41(58)26-18-47-27-11-7-6-10-25(26)27)9-5-8-12-32(54)77-16-15-45-31(53)13-14-46-39(57)36(56)43(3,4)20-67-76(64,65)73-75(62,63)66-19-30-35(72-74(59,60)61)34(55)40(70-30)51-22-50-33-37(44)48-21-49-38(33)51/h6-7,10-11,18,21-24,28-30,34-36,40,42,47,52,55-56H,5,8-9,12-17,19-20H2,1-4H3,(H,45,53)(H,46,57)(H,62,63)(H,64,65)(H2,44,48,49)(H2,59,60,61)/t23-,24+,28-,29-,30-,34-,35-,36+,40-,42-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C@H:23]([CH2:9][CH2:5][CH2:8][CH2:12][C:32](=[O:54])[S:77][CH2:16][CH2:15][N:45]=[C:31]([CH2:13][CH2:14][N:46]=[C:39]([C@@H:36]([C:43]([CH3:3])([CH3:4])[CH2:20][O:67][P:76]([OH:64])(=[O:65])[O:73][P:75]([OH:62])(=[O:63])[O:66][CH2:19][C@@H:30]1[C@@H:35]([O:72][P:74]([OH:59])([OH:60])=[O:61])[C@@H:34]([OH:55])[C@H:40]([N:51]2[CH:22]=[N:50][C:33]3=[C:37]([NH2:44])[N:48]=[CH:21][N:49]=[C:38]32)[O:70]1)[OH:56])[OH:57])[OH:53])[O:68][C@H:42]1[C@H:28]([OH:52])[CH2:17][C@@H:29]([O:71][C:41]([C:26]2=[CH:18][NH:47][C:27]3=[CH:11][CH:7]=[CH:6][CH:10]=[C:25]23)=[O:58])[C@H:24]([CH3:2])[O:69]1 |
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