| Properties | Image |
|---|
| MNX_ID | MNXM1132738 |
 |
| reference | metacycM:CPD-24101 |
| formula | C91H149N3O31P2 |
| global charge | -2 |
| mol weight | 1843.131 |
| InChIKey | TWWREJABFCRNIW-CFPRDXJXSA-L |
| InChI | InChI=1S/C91H151N3O31P2/c1-53(2)27-17-28-54(3)29-18-30-55(4)31-19-32-56(5)33-20-34-57(6)35-21-36-58(7)37-22-38-59(8)39-23-40-60(9)41-24-42-61(10)43-25-44-62(11)45-26-46-63(12)47-48-114-126(110,111)125-127(112,113)124-89-74(94-67(16)101)85(77(104)69(50-96)117-89)122-90-81(108)80(107)84(71(52-98)119-90)120-88-73(93-66(15)100)79(106)83(70(51-97)118-88)121-91-82(109)86(75(102)64(13)115-91)123-87-72(92-65(14)99)78(105)76(103)68(49-95)116-87/h27,29,31,33,35,37,39,41,43,45,47,64,68-91,95-98,102-109H,17-26,28,30,32,34,36,38,40,42,44,46,48-52H2,1-16H3,(H,92,99)(H,93,100)(H,94,101)(H,110,111)(H,112,113)/p-2/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-/t64-,68+,69+,70+,71+,72+,73+,74+,75-,76-,77-,78+,79+,80+,81+,82+,83+,84-,85+,86+,87-,88+,89+,90-,91-/m0/s1 |
| SMILES | CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)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]3NC(C)=O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C91H151N3O31P2/c1-53(2)27-17-28-54(3)29-18-30-55(4)31-19-32-56(5)33-20-34-57(6)35-21-36-58(7)37-22-38-59(8)39-23-40-60(9)41-24-42-61(10)43-25-44-62(11)45-26-46-63(12)47-48-114-126(110,111)125-127(112,113)124-89-74(94-67(16)101)85(77(104)69(50-96)117-89)122-90-81(108)80(107)84(71(52-98)119-90)120-88-73(93-66(15)100)79(106)83(70(51-97)118-88)121-91-82(109)86(75(102)64(13)115-91)123-87-72(92-65(14)99)78(105)76(103)68(49-95)116-87/h27,29,31,33,35,37,39,41,43,45,47,64,68-91,95-98,102-109H,17-26,28,30,32,34,36,38,40,42,44,46,48-52H2,1-16H3,(H,92,99)(H,93,100)(H,94,101)(H,110,111)(H,112,113)/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-/t64-,68+,69+,70+,71+,72+,73+,74+,75-,76-,77-,78+,79+,80+,81+,82+,83+,84-,85+,86+,87-,88+,89+,90-,91-/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:53]([CH3:2])=[CH:27][CH2:17][CH2:28]/[C:54]([CH3:3])=[CH:29]/[CH2:18][CH2:30]/[C:55]([CH3:4])=[CH:31]/[CH2:19][CH2:32]/[C:56]([CH3:5])=[CH:33]\[CH2:20][CH2:34]/[C:57]([CH3:6])=[CH:35]\[CH2:21][CH2:36]/[C:58]([CH3:7])=[CH:37]\[CH2:22][CH2:38]/[C:59]([CH3:8])=[CH:39]\[CH2:23][CH2:40]/[C:60]([CH3:9])=[CH:41]\[CH2:24][CH2:42]/[C:61]([CH3:10])=[CH:43]\[CH2:25][CH2:44]/[C:62]([CH3:11])=[CH:45]\[CH2:26][CH2:46]/[C:63]([CH3:12])=[CH:47]\[CH2:48][O:114][P:126]([OH:110])(=[O:111])[O:125][P:127]([OH:112])(=[O:113])[O:124][C@@H:89]1[C@H:74]([N:94]=[C:67]([CH3:16])[OH:101])[C@@H:85]([O:122][C@H:90]2[C@H:81]([OH:108])[C@@H:80]([OH:107])[C@@H:84]([O:120][C@@H:88]3[C@H:73]([N:93]=[C:66]([CH3:15])[OH:100])[C@@H:79]([OH:106])[C@H:83]([O:121][C@H:91]4[C@H:82]([OH:109])[C@H:86]([O:123][C@H:87]5[C@H:72]([N:92]=[C:65]([CH3:14])[OH:99])[C@@H:78]([OH:105])[C@@H:76]([OH:103])[C@@H:68]([CH2:49][OH:95])[O:116]5)[C@@H:75]([OH:102])[C@H:64]([CH3:13])[O:115]4)[C@@H:70]([CH2:51][OH:97])[O:118]3)[C@@H:71]([CH2:52][OH:98])[O:119]2)[C@@H:77]([OH:104])[C@@H:69]([CH2:50][OH:96])[O:117]1 |
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