| Properties | Image |
|---|
| MNX_ID | MNXM164783 |
 |
| reference | metacycM:CPD-19326 |
| formula | C90H151N4O32P3 |
| global charge | -2 |
| mol weight | 1894.116 |
| InChIKey | RQEAFBMKGINMCI-UMAOVAJJSA-L |
| InChI | InChI=1S/C90H153N4O32P3/c1-54(2)27-17-28-55(3)29-18-30-56(4)31-19-32-57(5)33-20-34-58(6)35-21-36-59(7)37-22-38-60(8)39-23-40-61(9)41-24-42-62(10)43-25-44-63(11)45-26-46-64(12)47-48-116-128(111,112)126-129(113,114)125-89-76(93-67(15)98)85(74(91)65(13)119-89)123-90-84(108)83(107)80(104)73(122-90)53-118-127(109,110)117-52-70(101)78(102)69(100)51-115-87-77(94-68(16)99)86(81(105)72(50-96)120-87)124-88-75(92-66(14)97)82(106)79(103)71(49-95)121-88/h27,29,31,33,35,37,39,41,43,45,47,65,69-90,95-96,100-108H,17-26,28,30,32,34,36,38,40,42,44,46,48-53,91H2,1-16H3,(H,92,97)(H,93,98)(H,94,99)(H,109,110)(H,111,112)(H,113,114)/p-2/b55-29+,56-31+,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-,64-47-/t65-,69+,70-,71-,72-,73-,74+,75-,76-,77-,78+,79+,80-,81+,82-,83+,84-,85+,86-,87-,88-,89+,90+/m1/s1 |
| SMILES | CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])OC[C@H]3O[C@@H](O[C@H]4[C@@H]([NH3+])[C@@H](C)O[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]4NC(C)=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C90H153N4O32P3/c1-54(2)27-17-28-55(3)29-18-30-56(4)31-19-32-57(5)33-20-34-58(6)35-21-36-59(7)37-22-38-60(8)39-23-40-61(9)41-24-42-62(10)43-25-44-63(11)45-26-46-64(12)47-48-116-128(111,112)126-129(113,114)125-89-76(93-67(15)98)85(74(91)65(13)119-89)123-90-84(108)83(107)80(104)73(122-90)53-118-127(109,110)117-52-70(101)78(102)69(100)51-115-87-77(94-68(16)99)86(81(105)72(50-96)120-87)124-88-75(92-66(14)97)82(106)79(103)71(49-95)121-88/h27,29,31,33,35,37,39,41,43,45,47,65,69-90,95-96,100-108H,17-26,28,30,32,34,36,38,40,42,44,46,48-53,91H2,1-16H3,(H,92,97)(H,93,98)(H,94,99)(H,109,110)(H,111,112)(H,113,114)/b55-29+,56-31+,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-,64-47-/t65-,69+,70-,71-,72-,73-,74+,75-,76-,77-,78+,79+,80-,81+,82-,83+,84-,85+,86-,87-,88-,89+,90+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:54]([CH3:2])=[CH:27][CH2:17][CH2:28]/[C:55]([CH3:3])=[CH:29]/[CH2:18][CH2:30]/[C:56]([CH3:4])=[CH:31]/[CH2:19][CH2:32]/[C:57]([CH3:5])=[CH:33]\[CH2:20][CH2:34]/[C:58]([CH3:6])=[CH:35]\[CH2:21][CH2:36]/[C:59]([CH3:7])=[CH:37]\[CH2:22][CH2:38]/[C:60]([CH3:8])=[CH:39]\[CH2:23][CH2:40]/[C:61]([CH3:9])=[CH:41]\[CH2:24][CH2:42]/[C:62]([CH3:10])=[CH:43]\[CH2:25][CH2:44]/[C:63]([CH3:11])=[CH:45]\[CH2:26][CH2:46]/[C:64]([CH3:12])=[CH:47]\[CH2:48][O:116][P:128]([OH:111])(=[O:112])[O:126][P:129]([OH:113])(=[O:114])[O:125][C@H:89]1[C@H:76]([N:93]=[C:67]([CH3:15])[OH:98])[C@@H:85]([O:123][C@H:90]2[C@H:84]([OH:108])[C@@H:83]([OH:107])[C@H:80]([OH:104])[C@@H:73]([CH2:53][O:118][P:127]([OH:109])(=[O:110])[O:117][CH2:52][C@H:70]([C@H:78]([C@H:69]([CH2:51][O:115][C@H:87]3[C@H:77]([N:94]=[C:68]([CH3:16])[OH:99])[C@@H:86]([O:124][C@@H:88]4[C@H:75]([N:92]=[C:66]([CH3:14])[OH:97])[C@@H:82]([OH:106])[C@@H:79]([OH:103])[C@@H:71]([CH2:49][OH:95])[O:121]4)[C@@H:81]([OH:105])[C@@H:72]([CH2:50][OH:96])[O:120]3)[OH:100])[OH:102])[OH:101])[O:122]2)[C@@H:74]([NH2:91])[C@@H:65]([CH3:13])[O:119]1 |
|