| Properties | Image |
|---|
| MNX_ID | MNXM31844 |
 |
| reference | hmdb:HMDB0013640 |
| formula | C40H71N6O18P3S |
| global charge | 0 |
| mol weight | 1049.021 |
| InChIKey | OUPPHAYXPJVNAY-UHFFFAOYSA-N |
| InChI | InChI=1S/C40H71N6O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(47)24-32(49)68-23-22-42-31(48)19-21-44-38(52)36(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-30-35(63-65(53,54)55)34(50)39(62-30)46-27-45-33-29(46)18-20-43-37(33)41/h18,20,27-28,30,34-36,39,47,50-51H,4-17,19,21-26H2,1-3H3,(H2,41,43)(H,42,48)(H,44,52)(H,56,57)(H,58,59)(H2,53,54,55) |
| SMILES | CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C2C=CN=C3N)C(O)C1OP(=O)(O)O |
MNX internals
| InChI (mnx) | InChI=1/C40H71N6O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(47)24-32(49)68-23-22-42-31(48)19-21-44-38(52)36(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-30-35(63-65(53,54)55)34(50)39(62-30)46-27-45-33-29(46)18-20-43-37(33)41/h18,20,27-28,30,34-36,39,47,50-51H,4-17,19,21-26H2,1-3H3,(H2,41,43)(H,42,48)(H,44,52)(H,56,57)(H,58,59)(H2,53,54,55)/t28?,30?,34?,35?,36?,39? |
 |
| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH:28]([CH2:24][C:32](=[O:49])[S:68][CH2:23][CH2:22][N:42]=[C:31]([CH2:19][CH2:21][N:44]=[C:38]([CH:36]([C:40]([CH3:2])([CH3:3])[CH2:26][O:61][P:67]([OH:58])(=[O:59])[O:64][P:66]([OH:56])(=[O:57])[O:60][CH2:25][CH:30]1[CH:35]([O:63][P:65]([OH:53])([OH:54])=[O:55])[CH:34]([OH:50])[CH:39]([N:46]2[CH:27]=[N:45][C:33]3=[C:29]2[CH:18]=[CH:20][NH:43][C:37]3=[NH:41])[O:62]1)[OH:51])[OH:52])[OH:48])[OH:47] |
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