| Properties | Image |
|---|
| MNX_ID | MNXM13280 |
 |
| reference | metacycM:CPD-12784 |
| formula | C85H137O33P2 |
| global charge | -3 |
| mol weight | 1748.946 |
| InChIKey | KLZCREFEFYCDEX-WNEDXFQQSA-K |
| InChI | InChI=1S/C85H140O33P2/c1-13-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)48-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(47-89)111-84)112-83-74(100)76(66(92)62(46-88)109-83)113-85-78(68(94)65(91)61(45-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(44-86)108-81/h13,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,14-24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/p-3/b49-13-,50-25-,51-27-,52-29-,53-31-,54-33-,55-35-,56-37-,57-39+,58-41+,59-43+/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,81-,82-,83+,84-,85-/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](CO)[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](CO)[C@@H](O)[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/C85H140O33P2/c1-13-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)48-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(47-89)111-84)112-83-74(100)76(66(92)62(46-88)109-83)113-85-78(68(94)65(91)61(45-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(44-86)108-81/h13,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,14-24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/b49-13-,50-25-,51-27-,52-29-,53-31-,54-33-,55-35-,56-37-,57-39+,58-41+,59-43+/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,81-,82-,83+,84-,85-/m1/s1 |
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| SMILES (mnx) | [CH3:1]/[CH:13]=[C:49](/[CH3:2])[CH2:24][CH2:14]/[CH:25]=[C:50](/[CH3:3])[CH2:26][CH2:15]/[CH:27]=[C:51](/[CH3:4])[CH2:28][CH2:16]/[CH:29]=[C:52](/[CH3:5])[CH2:30][CH2:17]/[CH:31]=[C:53](/[CH3:6])[CH2:32][CH2:18]/[CH:33]=[C:54](/[CH3:7])[CH2:34][CH2:19]/[CH:35]=[C:55](/[CH3:8])[CH2:36][CH2:20]/[CH:37]=[C:56](/[CH3:9])[CH2:38][CH2:21]/[CH:39]=[C:57](\[CH3:10])[CH2:40][CH2:22]/[CH:41]=[C:58](\[CH3:11])[CH2:42][CH2:23]/[CH:43]=[C:59](\[CH3:12])[CH2:48][O:107][P:119]([OH:103])(=[O:104])[O:118][P:120]([OH:105])(=[O:106])[O:117][C@@H:84]1[C@H:73]([OH:99])[C@@H:69]([OH:95])[C@H:75]([O:112][C@H:83]2[C@H:74]([OH:100])[C@@H:76]([O:113][C@@H:85]3[C@@H:78]([O:115][C@H:82]4[C@H:72]([OH:98])[C@@H:70]([OH:96])[C@H:77]([O:114][C@@H:81]5[C@H:71]([OH:97])[C@@H:67]([OH:93])[C@H:64]([OH:90])[C@@H:60]([CH2:44][OH:86])[O:108]5)[C@@H:79]([C:80](=[O:101])[OH:102])[O:116]4)[C@@H:68]([OH:94])[C@H:65]([OH:91])[C@@H:61]([CH2:45][OH:87])[O:110]3)[C@H:66]([OH:92])[C@@H:62]([CH2:46][OH:88])[O:109]2)[C@@H:63]([CH2:47][OH:89])[O:111]1 |
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