| Properties | Image |
|---|
| MNX_ID | MNXM164799 |
 |
| reference | metacycM:CPD-19341 |
| formula | C88H145N3O35P4 |
| global charge | -4 |
| mol weight | 1929.01 |
| InChIKey | VAOCQQMTZXPKHS-VVYKKIMRSA-J |
| InChI | InChI=1S/C88H149N3O35P4/c1-54(2)26-16-27-55(3)28-17-29-56(4)30-18-31-57(5)32-19-33-58(6)34-20-35-59(7)36-21-37-60(8)38-22-39-61(9)40-23-41-62(10)42-24-43-63(11)44-25-45-64(12)46-47-114-129(110,111)126-130(112,113)125-86-74(90-66(14)97)78(102)82(71(50-94)120-86)121-85-73(89-65(13)96)79(103)83(72(51-95)119-85)123-127(106,107)115-52-68(99)53-116-128(108,109)124-87-75(91-67(15)98)84(77(101)70(49-93)117-87)122-88-81(105)80(104)76(100)69(48-92)118-88/h26,28,30,32,34,36,38,40,42,44,46,68-88,92-95,99-105H,16-25,27,29,31,33,35,37,39,41,43,45,47-53H2,1-15H3,(H,89,96)(H,90,97)(H,91,98)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/p-4/b55-28+,56-30+,57-32-,58-34-,59-36-,60-38-,61-40-,62-42-,63-44-,64-46-/t68-,69+,70+,71+,72+,73-,74+,75+,76+,77-,78+,79+,80-,81+,82?,83+,84+,85-,86+,87-,88-/m0/s1 |
| SMILES | CC(=O)N[C@@H]1[C@H](OC2[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](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](OP(=O)([O-])OC[C@H](O)COP(=O)([O-])O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C88H149N3O35P4/c1-54(2)26-16-27-55(3)28-17-29-56(4)30-18-31-57(5)32-19-33-58(6)34-20-35-59(7)36-21-37-60(8)38-22-39-61(9)40-23-41-62(10)42-24-43-63(11)44-25-45-64(12)46-47-114-129(110,111)126-130(112,113)125-86-74(90-66(14)97)78(102)82(71(50-94)120-86)121-85-73(89-65(13)96)79(103)83(72(51-95)119-85)123-127(106,107)115-52-68(99)53-116-128(108,109)124-87-75(91-67(15)98)84(77(101)70(49-93)117-87)122-88-81(105)80(104)76(100)69(48-92)118-88/h26,28,30,32,34,36,38,40,42,44,46,68-88,92-95,99-105H,16-25,27,29,31,33,35,37,39,41,43,45,47-53H2,1-15H3,(H,89,96)(H,90,97)(H,91,98)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/b55-28+,56-30+,57-32-,58-34-,59-36-,60-38-,61-40-,62-42-,63-44-,64-46-/t68-,69+,70+,71+,72+,73-,74+,75+,76+,77-,78+,79+,80-,81+,82?,83+,84+,85-,86+,87-,88-/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:54]([CH3:2])=[CH:26][CH2:16][CH2:27]/[C:55]([CH3:3])=[CH:28]/[CH2:17][CH2:29]/[C:56]([CH3:4])=[CH:30]/[CH2:18][CH2:31]/[C:57]([CH3:5])=[CH:32]\[CH2:19][CH2:33]/[C:58]([CH3:6])=[CH:34]\[CH2:20][CH2:35]/[C:59]([CH3:7])=[CH:36]\[CH2:21][CH2:37]/[C:60]([CH3:8])=[CH:38]\[CH2:22][CH2:39]/[C:61]([CH3:9])=[CH:40]\[CH2:23][CH2:41]/[C:62]([CH3:10])=[CH:42]\[CH2:24][CH2:43]/[C:63]([CH3:11])=[CH:44]\[CH2:25][CH2:45]/[C:64]([CH3:12])=[CH:46]\[CH2:47][O:114][P:129]([OH:110])(=[O:111])[O:126][P:130]([OH:112])(=[O:113])[O:125][C@@H:86]1[C@H:74]([N:90]=[C:66]([CH3:14])[OH:97])[C@@H:78]([OH:102])[CH:82]([O:121][C@H:85]2[C@@H:73]([N:89]=[C:65]([CH3:13])[OH:96])[C@@H:79]([OH:103])[C@H:83]([O:123][P:127]([OH:106])(=[O:107])[O:115][CH2:52][C@@H:68]([CH2:53][O:116][P:128]([OH:108])(=[O:109])[O:124][C@H:87]3[C@H:75]([N:91]=[C:67]([CH3:15])[OH:98])[C@@H:84]([O:122][C@H:88]4[C@H:81]([OH:105])[C@@H:80]([OH:104])[C@H:76]([OH:100])[C@@H:69]([CH2:48][OH:92])[O:118]4)[C@@H:77]([OH:101])[C@@H:70]([CH2:49][OH:93])[O:117]3)[OH:99])[C@@H:72]([CH2:51][OH:95])[O:119]2)[C@@H:71]([CH2:50][OH:94])[O:120]1 |
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