| Properties | Image |
|---|
| MNX_ID | MNXM8499 |
 |
| reference | metacycM:CPD-12781 |
| formula | C87H139O34P2 |
| global charge | -3 |
| mol weight | 1790.983 |
| InChIKey | BBTPYXSUGHNSLQ-JNXKOXNNSA-K |
| InChI | InChI=1S/C87H142O34P2/c1-14-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)48-110-122(105,106)121-123(107,108)120-86-75(101)71(97)77(64(47-90)113-86)115-85-76(102)78(68(94)63(46-89)112-85)116-87-80(70(96)67(93)65(114-87)49-109-61(13)91)118-84-74(100)72(98)79(81(119-84)82(103)104)117-83-73(99)69(95)66(92)62(45-88)111-83/h14,26,28,30,32,34,36,38,40,42,44,62-81,83-90,92-102H,15-25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,103,104)(H,105,106)(H,107,108)/p-3/b50-14-,51-26-,52-28-,53-30-,54-32-,55-34-,56-36-,57-38-,58-40+,59-42+,60-44+/t62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73+,74-,75-,76-,77-,78+,79+,80+,81+,83+,84-,85+,86-,87-/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](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/C87H142O34P2/c1-14-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)48-110-122(105,106)121-123(107,108)120-86-75(101)71(97)77(64(47-90)113-86)115-85-76(102)78(68(94)63(46-89)112-85)116-87-80(70(96)67(93)65(114-87)49-109-61(13)91)118-84-74(100)72(98)79(81(119-84)82(103)104)117-83-73(99)69(95)66(92)62(45-88)111-83/h14,26,28,30,32,34,36,38,40,42,44,62-81,83-90,92-102H,15-25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,103,104)(H,105,106)(H,107,108)/b50-14-,51-26-,52-28-,53-30-,54-32-,55-34-,56-36-,57-38-,58-40+,59-42+,60-44+/t62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73+,74-,75-,76-,77-,78+,79+,80+,81+,83+,84-,85+,86-,87-/m1/s1 |
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| SMILES (mnx) | [CH3:1]/[CH:14]=[C:50](/[CH3:2])[CH2:25][CH2:15]/[CH:26]=[C:51](/[CH3:3])[CH2:27][CH2:16]/[CH:28]=[C:52](/[CH3:4])[CH2:29][CH2:17]/[CH:30]=[C:53](/[CH3:5])[CH2:31][CH2:18]/[CH:32]=[C:54](/[CH3:6])[CH2:33][CH2:19]/[CH:34]=[C:55](/[CH3:7])[CH2:35][CH2:20]/[CH:36]=[C:56](/[CH3:8])[CH2:37][CH2:21]/[CH:38]=[C:57](/[CH3:9])[CH2:39][CH2:22]/[CH:40]=[C:58](\[CH3:10])[CH2:41][CH2:23]/[CH:42]=[C:59](\[CH3:11])[CH2:43][CH2:24]/[CH:44]=[C:60](\[CH3:12])[CH2:48][O:110][P:122]([OH:105])(=[O:106])[O:121][P:123]([OH:107])(=[O:108])[O:120][C@@H:86]1[C@H:75]([OH:101])[C@@H:71]([OH:97])[C@H:77]([O:115][C@H:85]2[C@H:76]([OH:102])[C@@H:78]([O:116][C@@H:87]3[C@@H:80]([O:118][C@H:84]4[C@H:74]([OH:100])[C@@H:72]([OH:98])[C@H:79]([O:117][C@H:83]5[C@@H:73]([OH:99])[C@@H:69]([OH:95])[C@H:66]([OH:92])[C@@H:62]([CH2:45][OH:88])[O:111]5)[C@@H:81]([C:82](=[O:103])[OH:104])[O:119]4)[C@@H:70]([OH:96])[C@H:67]([OH:93])[C@@H:65]([CH2:49][O:109][C:61]([CH3:13])=[O:91])[O:114]3)[C@H:68]([OH:94])[C@@H:63]([CH2:46][OH:89])[O:112]2)[C@@H:64]([CH2:47][OH:90])[O:113]1 |
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