| Properties | Image |
|---|
| MNX_ID | MNXM27297 |
 |
| reference | lipidmapsM:LMSP0601EG05 |
| formula | C90H160N4O39 |
| global charge | 0 |
| mol weight | 1922.259 |
| InChIKey | IIFQSGCNIZHDBB-NNPKETFQSA-N |
| InChI | InChI=1S/C90H160N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(108)94-54(55(104)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-122-84-74(115)73(114)78(63(49-100)126-84)128-85-75(116)81(69(110)59(45-96)123-85)129-83-67(93-53(5)103)72(113)77(62(48-99)125-83)127-86-76(117)82(70(111)60(46-97)124-86)133-90(88(120)121)43-57(106)66(92-52(4)102)80(132-90)71(112)61(47-98)130-89(87(118)119)42-56(105)65(91-51(3)101)79(131-89)68(109)58(107)44-95/h38,40,54-63,65-86,95-100,104-107,109-117H,6-37,39,41-50H2,1-5H3,(H,91,101)(H,92,102)(H,93,103)(H,94,108)(H,118,119)(H,120,121)/b40-38+/t54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69-,70-,71+,72+,73+,74+,75+,76+,77-,78+,79+,80+,81-,82-,83-,84+,85-,86-,89+,90-/m0/s1 |
| SMILES | CCCCCCCCCCCCC/C=C/[C@@H](O)[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]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)O5)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C90H160N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(108)94-54(55(104)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-122-84-74(115)73(114)78(63(49-100)126-84)128-85-75(116)81(69(110)59(45-96)123-85)129-83-67(93-53(5)103)72(113)77(62(48-99)125-83)127-86-76(117)82(70(111)60(46-97)124-86)133-90(88(120)121)43-57(106)66(92-52(4)102)80(132-90)71(112)61(47-98)130-89(87(118)119)42-56(105)65(91-51(3)101)79(131-89)68(109)58(107)44-95/h38,40,54-63,65-86,95-100,104-107,109-117H,6-37,39,41-50H2,1-5H3,(H,91,101)(H,92,102)(H,93,103)(H,94,108)(H,118,119)(H,120,121)/b40-38+/t54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69-,70-,71+,72+,73+,74+,75+,76+,77-,78+,79+,80+,81-,82-,83-,84+,85-,86-,89+,90-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][C:64](=[N:94][C@@H:54]([CH2:50][O:122][C@H:84]1[C@H:74]([OH:115])[C@@H:73]([OH:114])[C@H:78]([O:128][C@H:85]2[C@H:75]([OH:116])[C@@H:81]([O:129][C@H:83]3[C@H:67]([N:93]=[C:53]([CH3:5])[OH:103])[C@@H:72]([OH:113])[C@@H:77]([O:127][C@H:86]4[C@H:76]([OH:117])[C@@H:82]([O:133][C@:90]5([C:88](=[O:120])[OH:121])[CH2:43][C@H:57]([OH:106])[C@@H:66]([N:92]=[C:52]([CH3:4])[OH:102])[C@H:80]([C@@H:71]([C@@H:61]([CH2:47][OH:98])[O:130][C@:89]6([C:87](=[O:118])[OH:119])[CH2:42][C@H:56]([OH:105])[C@@H:65]([N:91]=[C:51]([CH3:3])[OH:101])[C@H:79]([C@@H:68]([C@@H:58]([CH2:44][OH:95])[OH:107])[OH:109])[O:131]6)[OH:112])[O:132]5)[C@@H:70]([OH:111])[C@@H:60]([CH2:46][OH:97])[O:124]4)[C@@H:62]([CH2:48][OH:99])[O:125]3)[C@@H:69]([OH:110])[C@@H:59]([CH2:45][OH:96])[O:123]2)[C@@H:63]([CH2:49][OH:100])[O:126]1)[C@@H:55](/[CH:40]=[CH:38]/[CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:104])[OH:108] |
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