| Properties | Image |
|---|
| MNX_ID | MNXM1556528 |
 |
| reference | keggD:D12919 |
| formula | C57H77N7O18 |
| global charge | 0 |
| mol weight | 1148.274 |
| InChIKey | OYYHJMUXFQIRBT-ZHSICCDKSA-N |
| InChI | InChI=1S/C57H77N7O18/c1-5-57(73)42-33-45-52-40(34-64(45)55(71)41(42)35-82-56(57)72)38-7-6-8-39-43(9-10-44(60-52)50(38)39)61-53(69)37(4)59-54(70)51(36(2)3)62-47(66)14-17-74-19-21-76-23-25-78-27-29-80-31-32-81-30-28-79-26-24-77-22-20-75-18-15-58-46(65)13-16-63-48(67)11-12-49(63)68/h9-12,33,36-37,51,73H,5-8,13-32,34-35H2,1-4H3,(H,58,65)(H,59,70)(H,61,69)(H,62,66)/t37-,51-,57-/m0/s1 |
| SMILES | CC[C@@]1(O)C(=O)OCC2=C1C=C1C3=NC4=CC=C(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN5C(=O)C=CC5=O)C(C)C)C5=C4C(=C3CN1C2=O)CCC5 |
MNX internals
| InChI (mnx) | InChI=1/C57H77N7O18/c1-5-57(73)42-33-45-52-40(34-64(45)55(71)41(42)35-82-56(57)72)38-7-6-8-39-43(9-10-44(60-52)50(38)39)61-53(69)37(4)59-54(70)51(36(2)3)62-47(66)14-17-74-19-21-76-23-25-78-27-29-80-31-32-81-30-28-79-26-24-77-22-20-75-18-15-58-46(65)13-16-63-48(67)11-12-49(63)68/h9-12,33,36-37,51,73H,5-8,13-32,34-35H2,1-4H3,(H,58,65)(H,59,70)(H,61,69)(H,62,66)/t37-,51-,57-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:5][C@:57]1([OH:73])[C:42]2=[C:41]([CH2:35][O:82][C:56]1=[O:72])[C:55](=[O:71])[N:64]1[CH2:34][C:40]3=[C:52]([C:45]1=[CH:33]2)[N:60]=[C:44]1[CH:10]=[CH:9][C:43]([N:61]=[C:53]([C@H:37]([CH3:4])[N:59]=[C:54]([C@H:51]([CH:36]([CH3:2])[CH3:3])[N:62]=[C:47]([CH2:14][CH2:17][O:74][CH2:19][CH2:21][O:76][CH2:23][CH2:25][O:78][CH2:27][CH2:29][O:80][CH2:31][CH2:32][O:81][CH2:30][CH2:28][O:79][CH2:26][CH2:24][O:77][CH2:22][CH2:20][O:75][CH2:18][CH2:15][N:58]=[C:46]([CH2:13][CH2:16][N:63]2[C:48](=[O:67])[CH:11]=[CH:12][C:49]2=[O:68])[OH:65])[OH:66])[OH:70])[OH:69])=[C:39]2[CH2:8][CH2:6][CH2:7][C:38]3=[C:50]21 |
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