| Properties | Image |
|---|
| MNX_ID | MNXM744502 |
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| reference | biggM:CE4832 |
| formula | C45H68N7O18P3S |
| global charge | -4 |
| mol weight | 1120.059 |
| InChIKey | NNEPPYNERZEJEE-UPRGOYRGSA-J |
| InChI | InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t33-,34-,38+,39+,40?,44-/m0/s1 |
| SMILES | CCCCCC=CCC=CCC=CCC=CCC=CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] |
MNX internals
| InChI (mnx) | InChI=1/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b9-8?,12-11?,15-14?,18-17?,21-20?/t33-,34-,38+,39+,40?,44-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH:8]=[CH:9][CH2:10][CH:11]=[CH:12][CH2:13][CH:14]=[CH:15][CH2:16][CH:17]=[CH:18][CH2:19][CH:20]=[CH:21][CH2:22][CH2:23][C@@H:33]([CH2:28][C:36](=[O:55])[S:74][CH2:27][CH2:26][N:47]=[C:35]([CH2:24][CH2:25][N:48]=[C:43]([CH:40]([C:45]([CH3:2])([CH3:3])[CH2:30][O:67][P:73]([OH:64])(=[O:65])[O:70][P:72]([OH:62])(=[O:63])[O:66][CH2:29][C@H:34]1[C@@H:39]([O:69][P:71]([OH:59])([OH:60])=[O:61])[C@@H:38]([OH:56])[C@@H:44]([N:52]2[CH:32]=[N:51][C:37]3=[C:41]([NH2:46])[N:49]=[CH:31][N:50]=[C:42]32)[O:68]1)[OH:57])[OH:58])[OH:54])[OH:53] |
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