| Properties | Image |
|---|
| MNX_ID | MNXM27279 |
 |
| reference | lipidmapsM:LMSP0601CG05 |
| formula | C90H160N4O38 |
| global charge | 0 |
| mol weight | 1906.26 |
| InChIKey | MYAMOJACNZVQTR-NRAFYNFLSA-N |
| InChI | InChI=1S/C90H160N4O38/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(107)93-55(56(103)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-122-85-76(116)74(114)78(62(48-98)125-85)127-86-77(117)82(79(63(49-99)126-86)128-84-67(72(112)70(110)60(46-96)124-84)94(54(6)102)83-75(115)73(113)68(108)51(3)123-83)132-90(88(120)121)44-58(105)66(92-53(5)101)81(131-90)71(111)61(47-97)129-89(87(118)119)43-57(104)65(91-52(4)100)80(130-89)69(109)59(106)45-95/h39,41,51,55-63,65-86,95-99,103-106,108-117H,7-38,40,42-50H2,1-6H3,(H,91,100)(H,92,101)(H,93,107)(H,118,119)(H,120,121)/b41-39+/t51-,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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N(C(C)=O)[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C90H160N4O38/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(107)93-55(56(103)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-122-85-76(116)74(114)78(62(48-98)125-85)127-86-77(117)82(79(63(49-99)126-86)128-84-67(72(112)70(110)60(46-96)124-84)94(54(6)102)83-75(115)73(113)68(108)51(3)123-83)132-90(88(120)121)44-58(105)66(92-53(5)101)81(131-90)71(111)61(47-97)129-89(87(118)119)43-57(104)65(91-52(4)100)80(130-89)69(109)59(106)45-95/h39,41,51,55-63,65-86,95-99,103-106,108-117H,7-38,40,42-50H2,1-6H3,(H,91,100)(H,92,101)(H,93,107)(H,118,119)(H,120,121)/b41-39+/t51-,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][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:64](=[N:93][C@@H:55]([CH2:50][O:122][C@H:85]1[C@H:76]([OH:116])[C@@H:74]([OH:114])[C@H:78]([O:127][C@H:86]2[C@H:77]([OH:117])[C@@H:82]([O:132][C@:90]3([C:88](=[O:120])[OH:121])[CH2:44][C@H:58]([OH:105])[C@@H:66]([N:92]=[C:53]([CH3:5])[OH:101])[C@H:81]([C@@H:71]([C@@H:61]([CH2:47][OH:97])[O:129][C@:89]4([C:87](=[O:118])[OH:119])[CH2:43][C@H:57]([OH:104])[C@@H:65]([N:91]=[C:52]([CH3:4])[OH:100])[C@H:80]([C@@H:69]([C@@H:59]([CH2:45][OH:95])[OH:106])[OH:109])[O:130]4)[OH:111])[O:131]3)[C@@H:79]([O:128][C@H:84]3[C@H:67]([N:94]([C:54]([CH3:6])=[O:102])[C@@H:83]4[C@@H:75]([OH:115])[C@H:73]([OH:113])[C@H:68]([OH:108])[C@H:51]([CH3:3])[O:123]4)[C@@H:72]([OH:112])[C@@H:70]([OH:110])[C@@H:60]([CH2:46][OH:96])[O:124]3)[C@@H:63]([CH2:49][OH:99])[O:126]2)[C@@H:62]([CH2:48][OH:98])[O:125]1)[C@@H:56](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:103])[OH:107] |
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