| Properties | Image |
|---|
| MNX_ID | MNXM14681 |
 |
| reference | metacycM:CPD-13262 |
| formula | C88H138O35P2 |
| global charge | -4 |
| mol weight | 1817.985 |
| InChIKey | UAHPPUFRFPMDJL-UDHJMYSOSA-J |
| InChI | InChI=1S/C88H142O35P2/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)48-111-124(106,107)123-125(108,109)122-85-73(100)68(95)75(63(47-91)114-85)116-84-74(101)77(66(93)62(46-90)112-84)117-86-79(67(94)65(92)61(45-89)113-86)119-83-72(99)70(97)78(80(120-83)81(102)103)118-82-71(98)69(96)76-64(115-82)49-110-88(13,121-76)87(104)105/h14,26,28,30,32,34,36,38,40,42,44,61-80,82-86,89-101H,15-25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-4/b50-14-,51-26-,52-28-,53-30-,54-32-,55-34-,56-36-,57-38-,58-40+,59-42+,60-44+/t61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,72-,73-,74-,75-,76-,77+,78+,79+,80+,82+,83-,84+,85-,86-,88?/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]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/C88H142O35P2/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)48-111-124(106,107)123-125(108,109)122-85-73(100)68(95)75(63(47-91)114-85)116-84-74(101)77(66(93)62(46-90)112-84)117-86-79(67(94)65(92)61(45-89)113-86)119-83-72(99)70(97)78(80(120-83)81(102)103)118-82-71(98)69(96)76-64(115-82)49-110-88(13,121-76)87(104)105/h14,26,28,30,32,34,36,38,40,42,44,61-80,82-86,89-101H,15-25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,102,103)(H,104,105)(H,106,107)(H,108,109)/b50-14-,51-26-,52-28-,53-30-,54-32-,55-34-,56-36-,57-38-,58-40+,59-42+,60-44+/t61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,72-,73-,74-,75-,76-,77+,78+,79+,80+,82+,83-,84+,85-,86-,88?/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:111][P:124]([OH:106])(=[O:107])[O:123][P:125]([OH:108])(=[O:109])[O:122][C@@H:85]1[C@H:73]([OH:100])[C@@H:68]([OH:95])[C@H:75]([O:116][C@H:84]2[C@H:74]([OH:101])[C@@H:77]([O:117][C@@H:86]3[C@@H:79]([O:119][C@H:83]4[C@H:72]([OH:99])[C@@H:70]([OH:97])[C@H:78]([O:118][C@H:82]5[C@@H:71]([OH:98])[C@@H:69]([OH:96])[C@H:76]6[C@@H:64]([CH2:49][O:110][C:88]([CH3:13])([C:87](=[O:104])[OH:105])[O:121]6)[O:115]5)[C@@H:80]([C:81](=[O:102])[OH:103])[O:120]4)[C@@H:67]([OH:94])[C@H:65]([OH:92])[C@@H:61]([CH2:45][OH:89])[O:113]3)[C@H:66]([OH:93])[C@@H:62]([CH2:46][OH:90])[O:112]2)[C@@H:63]([CH2:47][OH:91])[O:114]1 |
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