| Properties | Image |
|---|
| MNX_ID | MNXM1065176 |
 |
| reference | slm:000757840 |
| formula | C88H152N3O31S |
| global charge | -1 |
| mol weight | 1780.241 |
| InChIKey | WXMOFNRVHQTLAW-KOTMYKHBSA-M |
| InChI | InChI=1S/C88H153N3O31S/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-68(100)91-61(62(99)51-49-47-45-43-41-39-18-16-14-12-10-8-6-2)58-112-86-76(106)75(105)79(67(57-96)117-86)118-87-78(108)83(74(104)66(56-95)115-87)121-88-77(107)82(73(103)65(55-94)116-88)120-84-69(89-59(3)97)80(71(101)63(53-92)113-84)119-85-70(90-60(4)98)81(122-123(109,110)111)72(102)64(54-93)114-85/h13,15,19-20,22-23,25-26,28-29,49,51,61-67,69-88,92-96,99,101-108H,5-12,14,16-18,21,24,27,30-48,50,52-58H2,1-4H3,(H,89,97)(H,90,98)(H,91,100)(H,109,110,111)/p-1/b15-13-,20-19-,23-22-,26-25-,29-28-,51-49+/t61-,62+,63+,64+,65+,66+,67+,69+,70+,71-,72-,73-,74-,75+,76+,77+,78+,79+,80+,81+,82-,83-,84-,85+,86+,87-,88+/m0/s1 |
| SMILES | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[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]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C88H153N3O31S/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-68(100)91-61(62(99)51-49-47-45-43-41-39-18-16-14-12-10-8-6-2)58-112-86-76(106)75(105)79(67(57-96)117-86)118-87-78(108)83(74(104)66(56-95)115-87)121-88-77(107)82(73(103)65(55-94)116-88)120-84-69(89-59(3)97)80(71(101)63(53-92)113-84)119-85-70(90-60(4)98)81(122-123(109,110)111)72(102)64(54-93)114-85/h13,15,19-20,22-23,25-26,28-29,49,51,61-67,69-88,92-96,99,101-108H,5-12,14,16-18,21,24,27,30-48,50,52-58H2,1-4H3,(H,89,97)(H,90,98)(H,91,100)(H,109,110,111)/b15-13-,20-19-,23-22-,26-25-,29-28-,51-49+/t61-,62+,63+,64+,65+,66+,67+,69+,70+,71-,72-,73-,74-,75+,76+,77+,78+,79+,80+,81+,82-,83-,84-,85+,86+,87-,88+/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11]/[CH:13]=[CH:15]\[CH2:17]/[CH:19]=[CH:20]\[CH2:21]/[CH:22]=[CH:23]\[CH2:24]/[CH:25]=[CH:26]\[CH2:27]/[CH:28]=[CH:29]\[CH2:30][CH2:31][CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][CH2:37][CH2:38][CH2:40][CH2:42][CH2:44][CH2:46][CH2:48][CH2:50][CH2:52][C:68](=[N:91][C@@H:61]([CH2:58][O:112][C@H:86]1[C@H:76]([OH:106])[C@@H:75]([OH:105])[C@H:79]([O:118][C@H:87]2[C@H:78]([OH:108])[C@@H:83]([O:121][C@@H:88]3[C@H:77]([OH:107])[C@@H:82]([O:120][C@H:84]4[C@H:69]([N:89]=[C:59]([CH3:3])[OH:97])[C@@H:80]([O:119][C@@H:85]5[C@H:70]([N:90]=[C:60]([CH3:4])[OH:98])[C@@H:81]([O:122][S:123]([OH:109])(=[O:110])=[O:111])[C@@H:72]([OH:102])[C@@H:64]([CH2:54][OH:93])[O:114]5)[C@@H:71]([OH:101])[C@@H:63]([CH2:53][OH:92])[O:113]4)[C@@H:73]([OH:103])[C@@H:65]([CH2:55][OH:94])[O:116]3)[C@@H:74]([OH:104])[C@@H:66]([CH2:56][OH:95])[O:115]2)[C@@H:67]([CH2:57][OH:96])[O:117]1)[C@@H:62](/[CH:51]=[CH:49]/[CH2:47][CH2:45][CH2:43][CH2:41][CH2:39][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:99])[OH:100] |
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