| Properties | Image |
|---|
| MNX_ID | MNXM12362 |
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| reference | metacycM:CPD-12782 |
| formula | C89H141O35P2 |
| global charge | -3 |
| mol weight | 1833.02 |
| InChIKey | WXHLSPDGJCEEES-FXCCJKEVSA-K |
| InChI | InChI=1S/C89H144O35P2/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)48-113-125(107,108)124-126(109,110)123-88-77(103)73(99)79(65(47-91)115-88)118-87-78(104)80(70(96)64(46-90)114-87)119-89-82(72(98)69(95)67(117-89)50-112-63(14)93)121-86-76(102)74(100)81(83(122-86)84(105)106)120-85-75(101)71(97)68(94)66(116-85)49-111-62(13)92/h15,27,29,31,33,35,37,39,41,43,45,64-83,85-91,94-104H,16-26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,105,106)(H,107,108)(H,109,110)/p-3/b51-15-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41+,60-43+,61-45+/t64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75+,76-,77-,78-,79-,80+,81+,82+,83+,85+,86-,87+,88-,89-/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](COC(C)=O)[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/C89H144O35P2/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)48-113-125(107,108)124-126(109,110)123-88-77(103)73(99)79(65(47-91)115-88)118-87-78(104)80(70(96)64(46-90)114-87)119-89-82(72(98)69(95)67(117-89)50-112-63(14)93)121-86-76(102)74(100)81(83(122-86)84(105)106)120-85-75(101)71(97)68(94)66(116-85)49-111-62(13)92/h15,27,29,31,33,35,37,39,41,43,45,64-83,85-91,94-104H,16-26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,105,106)(H,107,108)(H,109,110)/b51-15-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41+,60-43+,61-45+/t64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75+,76-,77-,78-,79-,80+,81+,82+,83+,85+,86-,87+,88-,89-/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:113][P:125]([OH:107])(=[O:108])[O:124][P:126]([OH:109])(=[O:110])[O:123][C@@H:88]1[C@H:77]([OH:103])[C@@H:73]([OH:99])[C@H:79]([O:118][C@H:87]2[C@H:78]([OH:104])[C@@H:80]([O:119][C@@H:89]3[C@@H:82]([O:121][C@H:86]4[C@H:76]([OH:102])[C@@H:74]([OH:100])[C@H:81]([O:120][C@H:85]5[C@@H:75]([OH:101])[C@@H:71]([OH:97])[C@H:68]([OH:94])[C@@H:66]([CH2:49][O:111][C:62]([CH3:13])=[O:92])[O:116]5)[C@@H:83]([C:84](=[O:105])[OH:106])[O:122]4)[C@@H:72]([OH:98])[C@H:69]([OH:95])[C@@H:67]([CH2:50][O:112][C:63]([CH3:14])=[O:93])[O:117]3)[C@H:70]([OH:96])[C@@H:64]([CH2:46][OH:90])[O:114]2)[C@@H:65]([CH2:47][OH:91])[O:115]1 |
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