| Properties | Image |
|---|
| MNX_ID | MNXM163944 |
 |
| reference | chebi:146202 |
| formula | C48H72N7O18P3S |
| global charge | -4 |
| mol weight | 1160.124 |
| InChIKey | QHTNQHCVKNUPEI-BKUXIBRWSA-J |
| InChI | InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 |
| SMILES | C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=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-] |
MNX internals
| InChI (mnx) | InChI=1/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/t27-,28-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C@H:27]([CH2:8][CH2:7][CH2:9][C@@H:28]([CH3:2])[C:45](=[O:61])[S:77][CH2:21][CH2:20][N:50]=[C:36]([CH2:16][CH2:19][N:51]=[C:43]([C@@H:40]([C:46]([CH3:3])([CH3:4])[CH2:24][O:70][P:76]([OH:67])(=[O:68])[O:73][P:75]([OH:65])(=[O:66])[O:69][CH2:23][C@@H:35]1[C@@H:39]([O:72][P:74]([OH:62])([OH:63])=[O:64])[C@@H:38]([OH:58])[C@H:44]([N:55]2[CH:26]=[N:54][C:37]3=[C:41]([NH2:49])[N:52]=[CH:25][N:53]=[C:42]32)[O:71]1)[OH:59])[OH:60])[OH:57])[C@H:32]1[CH2:12][CH2:13][C@H:33]2[C@@H:31]3[CH2:11][CH2:10][C:29]4=[CH:22][C:30](=[O:56])[CH2:14][CH2:17][C@:47]4([CH3:5])[C@H:34]3[CH2:15][CH2:18][C@:48]12[CH3:6] |
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