| Properties | Image |
|---|
| MNX_ID | MNXM1132701 |
 |
| reference | metacycM:CPD-24052 |
| formula | C90H143N2O32P2 |
| global charge | -3 |
| mol weight | 1827.064 |
| InChIKey | WUHDKSYDQDOTNO-VSBYEZPISA-K |
| InChI | InChI=1S/C90H146N2O32P2/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)47-48-114-125(109,110)124-126(111,112)123-86-75(92-66(14)97)83(77(102)72(51-94)117-86)120-88-81(106)85(78(103)73(52-95)119-88)122-90(89(107)108)49-70(116-87-80(105)79(104)76(101)71(50-93)118-87)74(91-65(13)96)84(121-90)82(115-68(16)99)69(100)53-113-67(15)98/h27,29,31,33,35,37,39,41,43,45,47,69-88,93-95,100-106H,17-26,28,30,32,34,36,38,40,42,44,46,48-53H2,1-16H3,(H,91,96)(H,92,97)(H,107,108)(H,109,110)(H,111,112)/p-3/b55-29+,56-31+,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-,64-47-/t69-,70+,71-,72-,73-,74-,75-,76+,77+,78+,79+,80-,81-,82-,83-,84-,85+,86-,87+,88+,90+/m1/s1 |
| SMILES | CC(=O)N[C@H]1[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)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)[O-])C[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@H](O)COC(C)=O)O2)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C90H146N2O32P2/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)47-48-114-125(109,110)124-126(111,112)123-86-75(92-66(14)97)83(77(102)72(51-94)117-86)120-88-81(106)85(78(103)73(52-95)119-88)122-90(89(107)108)49-70(116-87-80(105)79(104)76(101)71(50-93)118-87)74(91-65(13)96)84(121-90)82(115-68(16)99)69(100)53-113-67(15)98/h27,29,31,33,35,37,39,41,43,45,47,69-88,93-95,100-106H,17-26,28,30,32,34,36,38,40,42,44,46,48-53H2,1-16H3,(H,91,96)(H,92,97)(H,107,108)(H,109,110)(H,111,112)/b55-29+,56-31+,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-,64-47-/t69-,70+,71-,72-,73-,74-,75-,76+,77+,78+,79+,80-,81-,82-,83-,84-,85+,86-,87+,88+,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:114][P:125]([OH:109])(=[O:110])[O:124][P:126]([OH:111])(=[O:112])[O:123][C@@H:86]1[C@H:75]([N:92]=[C:66]([CH3:14])[OH:97])[C@@H:83]([O:120][C@H:88]2[C@H:81]([OH:106])[C@@H:85]([O:122][C@:90]3([C:89](=[O:107])[OH:108])[CH2:49][C@H:70]([O:116][C@@H:87]4[C@H:80]([OH:105])[C@@H:79]([OH:104])[C@@H:76]([OH:101])[C@@H:71]([CH2:50][OH:93])[O:118]4)[C@@H:74]([N:91]=[C:65]([CH3:13])[OH:96])[C@H:84]([C@@H:82]([C@@H:69]([CH2:53][O:113][C:67]([CH3:15])=[O:98])[OH:100])[O:115][C:68]([CH3:16])=[O:99])[O:121]3)[C@@H:78]([OH:103])[C@@H:73]([CH2:52][OH:95])[O:119]2)[C@@H:77]([OH:102])[C@@H:72]([CH2:51][OH:94])[O:117]1 |
|