| Properties | Image |
|---|
| MNX_ID | MNXM10150 |
 |
| reference | metacycM:CPD-12783 |
| formula | C90H140O36P2 |
| global charge | -4 |
| mol weight | 1860.022 |
| InChIKey | BHLBWEATDCEZKJ-TXKHAFJHSA-J |
| InChI | InChI=1S/C90H144O36P2/c1-15-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)48-114-127(108,109)126-128(110,111)125-87-75(102)70(97)77(64(47-92)116-87)119-86-76(103)79(68(95)63(46-91)115-86)120-88-81(69(96)67(94)65(117-88)49-112-62(13)93)122-85-74(101)72(99)80(82(123-85)83(104)105)121-84-73(100)71(98)78-66(118-84)50-113-90(14,124-78)89(106)107/h15,27,29,31,33,35,37,39,41,43,45,63-82,84-88,91-92,94-103H,16-26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,104,105)(H,106,107)(H,108,109)(H,110,111)/p-4/b51-15-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41+,60-43+,61-45+/t63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73+,74-,75-,76-,77-,78-,79+,80+,81+,82+,84+,85-,86+,87-,88-,90?/m1/s1 |
| SMILES | C/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)CC/C=C(\C)COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O[C@@H]4O[C@@H]5COC(C)(C(=O)[O-])O[C@H]5[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C90H144O36P2/c1-15-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)48-114-127(108,109)126-128(110,111)125-87-75(102)70(97)77(64(47-92)116-87)119-86-76(103)79(68(95)63(46-91)115-86)120-88-81(69(96)67(94)65(117-88)49-112-62(13)93)122-85-74(101)72(99)80(82(123-85)83(104)105)121-84-73(100)71(98)78-66(118-84)50-113-90(14,124-78)89(106)107/h15,27,29,31,33,35,37,39,41,43,45,63-82,84-88,91-92,94-103H,16-26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,104,105)(H,106,107)(H,108,109)(H,110,111)/b51-15-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41+,60-43+,61-45+/t63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73+,74-,75-,76-,77-,78-,79+,80+,81+,82+,84+,85-,86+,87-,88-,90?/m1/s1 |
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| SMILES (mnx) | [CH3:1]/[CH:15]=[C:51](/[CH3:2])[CH2:26][CH2:16]/[CH:27]=[C:52](/[CH3:3])[CH2:28][CH2:17]/[CH:29]=[C:53](/[CH3:4])[CH2:30][CH2:18]/[CH:31]=[C:54](/[CH3:5])[CH2:32][CH2:19]/[CH:33]=[C:55](/[CH3:6])[CH2:34][CH2:20]/[CH:35]=[C:56](/[CH3:7])[CH2:36][CH2:21]/[CH:37]=[C:57](/[CH3:8])[CH2:38][CH2:22]/[CH:39]=[C:58](/[CH3:9])[CH2:40][CH2:23]/[CH:41]=[C:59](\[CH3:10])[CH2:42][CH2:24]/[CH:43]=[C:60](\[CH3:11])[CH2:44][CH2:25]/[CH:45]=[C:61](\[CH3:12])[CH2:48][O:114][P:127]([OH:108])(=[O:109])[O:126][P:128]([OH:110])(=[O:111])[O:125][C@@H:87]1[C@H:75]([OH:102])[C@@H:70]([OH:97])[C@H:77]([O:119][C@H:86]2[C@H:76]([OH:103])[C@@H:79]([O:120][C@@H:88]3[C@@H:81]([O:122][C@H:85]4[C@H:74]([OH:101])[C@@H:72]([OH:99])[C@H:80]([O:121][C@H:84]5[C@@H:73]([OH:100])[C@@H:71]([OH:98])[C@H:78]6[C@@H:66]([CH2:50][O:113][C:90]([CH3:14])([C:89](=[O:106])[OH:107])[O:124]6)[O:118]5)[C@@H:82]([C:83](=[O:104])[OH:105])[O:123]4)[C@@H:69]([OH:96])[C@H:67]([OH:94])[C@@H:65]([CH2:49][O:112][C:62]([CH3:13])=[O:93])[O:117]3)[C@H:68]([OH:95])[C@@H:63]([CH2:46][OH:91])[O:115]2)[C@@H:64]([CH2:47][OH:92])[O:116]1 |
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