| Properties | Image |
|---|
| MNX_ID | MNXM164903 |
 |
| reference | chebi:142976 |
| formula | C46H72N7O23P3S |
| global charge | -4 |
| mol weight | 1216.097 |
| InChIKey | GTZVPCXLFKVDJU-BPAGBPQKSA-J |
| InChI | InChI=1S/C46H76N7O23P3S/c1-27(20-31-38(59)37(58)30(22-71-31)13-11-12-28(2)29(3)54)21-34(56)70-18-10-8-6-7-9-14-35(57)80-19-17-48-33(55)15-16-49-44(62)41(61)46(4,5)24-73-79(68,69)76-78(66,67)72-23-32-40(75-77(63,64)65)39(60)45(74-32)53-26-52-36-42(47)50-25-51-43(36)53/h11-12,21,25-26,28-32,37-41,45,54,58-61H,6-10,13-20,22-24H2,1-5H3,(H,48,55)(H,49,62)(H,66,67)(H,68,69)(H2,47,50,51)(H2,63,64,65)/p-4/b12-11+,27-21+/t28-,29+,30+,31+,32-,37-,38+,39-,40-,41+,45-/m1/s1 |
| SMILES | C/C(=C\C(=O)OCCCCCCCC(=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-])C[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C46H76N7O23P3S/c1-27(20-31-38(59)37(58)30(22-71-31)13-11-12-28(2)29(3)54)21-34(56)70-18-10-8-6-7-9-14-35(57)80-19-17-48-33(55)15-16-49-44(62)41(61)46(4,5)24-73-79(68,69)76-78(66,67)72-23-32-40(75-77(63,64)65)39(60)45(74-32)53-26-52-36-42(47)50-25-51-43(36)53/h11-12,21,25-26,28-32,37-41,45,54,58-61H,6-10,13-20,22-24H2,1-5H3,(H,48,55)(H,49,62)(H,66,67)(H,68,69)(H2,47,50,51)(H2,63,64,65)/b12-11+,27-21+/t28-,29+,30+,31+,32-,37-,38+,39-,40-,41+,45-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1]/[C:27]([CH2:20][C@H:31]1[C@H:38]([OH:59])[C@H:37]([OH:58])[C@@H:30]([CH2:13]/[CH:11]=[CH:12]/[C@@H:28]([CH3:2])[C@H:29]([CH3:3])[OH:54])[CH2:22][O:71]1)=[CH:21]\[C:34](=[O:56])[O:70][CH2:18][CH2:10][CH2:8][CH2:6][CH2:7][CH2:9][CH2:14][C:35](=[O:57])[S:80][CH2:19][CH2:17][N:48]=[C:33]([CH2:15][CH2:16][N:49]=[C:44]([C@@H:41]([C:46]([CH3:4])([CH3:5])[CH2:24][O:73][P:79]([OH:68])(=[O:69])[O:76][P:78]([OH:66])(=[O:67])[O:72][CH2:23][C@@H:32]1[C@@H:40]([O:75][P:77]([OH:63])([OH:64])=[O:65])[C@@H:39]([OH:60])[C@H:45]([N:53]2[CH:26]=[N:52][C:36]3=[C:42]([NH2:47])[N:50]=[CH:25][N:51]=[C:43]32)[O:74]1)[OH:61])[OH:62])[OH:55] |
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