| Properties | Image |
|---|
| MNX_ID | MNXM29998 |
 |
| reference | lipidmapsM:LMSP0506AL08 |
| formula | C86H154N4O33 |
| global charge | 0 |
| mol weight | 1772.173 |
| InChIKey | IRHLPBWZBSYJRZ-SRSSFMGUSA-N |
| InChI | InChI=1S/C86H154N4O33/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(100)90-54(55(99)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-112-84-74(109)73(108)77(60(48-95)118-84)120-86-76(111)80(70(105)61(119-86)50-113-81-63(87-51(3)96)71(106)66(101)56(44-91)114-81)123-85-75(110)79(69(104)59(47-94)117-85)122-83-65(89-53(5)98)78(68(103)58(46-93)116-83)121-82-64(88-52(4)97)72(107)67(102)57(45-92)115-82/h20-21,40,42,54-61,63-86,91-95,99,101-111H,6-19,22-39,41,43-50H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,100)/b21-20-,42-40+/t54-,55+,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81+,82+,83-,84+,85+,86-/m0/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[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](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/C86H154N4O33/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(100)90-54(55(99)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-112-84-74(109)73(108)77(60(48-95)118-84)120-86-76(111)80(70(105)61(119-86)50-113-81-63(87-51(3)96)71(106)66(101)56(44-91)114-81)123-85-75(110)79(69(104)59(47-94)117-85)122-83-65(89-53(5)98)78(68(103)58(46-93)116-83)121-82-64(88-52(4)97)72(107)67(102)57(45-92)115-82/h20-21,40,42,54-61,63-86,91-95,99,101-111H,6-19,22-39,41,43-50H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,100)/b21-20-,42-40+/t54-,55+,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81+,82+,83-,84+,85+,86-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18]/[CH:20]=[CH:21]\[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][C:62](=[N:90][C@@H:54]([CH2:49][O:112][C@H:84]1[C@H:74]([OH:109])[C@@H:73]([OH:108])[C@H:77]([O:120][C@H:86]2[C@H:76]([OH:111])[C@@H:80]([O:123][C@@H:85]3[C@H:75]([OH:110])[C@@H:79]([O:122][C@H:83]4[C@H:65]([N:89]=[C:53]([CH3:5])[OH:98])[C@@H:78]([O:121][C@@H:82]5[C@H:64]([N:88]=[C:52]([CH3:4])[OH:97])[C@@H:72]([OH:107])[C@@H:67]([OH:102])[C@@H:57]([CH2:45][OH:92])[O:115]5)[C@@H:68]([OH:103])[C@@H:58]([CH2:46][OH:93])[O:116]4)[C@@H:69]([OH:104])[C@@H:59]([CH2:47][OH:94])[O:117]3)[C@@H:70]([OH:105])[C@@H:61]([CH2:50][O:113][C@H:81]3[C@H:63]([N:87]=[C:51]([CH3:3])[OH:96])[C@@H:71]([OH:106])[C@H:66]([OH:101])[C@@H:56]([CH2:44][OH:91])[O:114]3)[O:119]2)[C@@H:60]([CH2:48][OH:95])[O:118]1)[C@@H:55](/[CH:42]=[CH:40]/[CH2:38][CH2:36][CH2:34][CH2:32][CH2:30][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:99])[OH:100] |
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