| Properties | Image |
|---|
| MNX_ID | MNXM27337 |
 |
| reference | lipidmapsM:LMSP0601EA02 |
| formula | C90H158N4O43 |
| global charge | 0 |
| mol weight | 1984.239 |
| InChIKey | BLBUSSJBIRSQQE-BPTJQKAMSA-N |
| InChI | InChI=1S/C90H158N4O43/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(108)94-50(51(103)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-124-83-72(117)70(115)75(58(43-99)129-83)131-85-73(118)80(67(112)56(41-97)127-85)134-82-63(93-49(6)102)79(133-86-74(119)81(68(113)57(42-98)128-86)137-90(88(122)123)38-53(105)62(92-48(5)101)78(136-90)66(111)55(107)40-96)76(132-84-71(116)69(114)64(109)46(3)126-84)59(130-82)45-125-89(87(120)121)37-52(104)61(91-47(4)100)77(135-89)65(110)54(106)39-95/h33,35,46,50-59,61-86,95-99,103-107,109-119H,7-32,34,36-45H2,1-6H3,(H,91,100)(H,92,101)(H,93,102)(H,94,108)(H,120,121)(H,122,123)/b35-33+/t46-,50+,51-,52+,53+,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72-,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,83-,84-,85+,86+,89-,90+/m1/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@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)[C@@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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](O)CO)O5)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C90H158N4O43/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(108)94-50(51(103)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-124-83-72(117)70(115)75(58(43-99)129-83)131-85-73(118)80(67(112)56(41-97)127-85)134-82-63(93-49(6)102)79(133-86-74(119)81(68(113)57(42-98)128-86)137-90(88(122)123)38-53(105)62(92-48(5)101)78(136-90)66(111)55(107)40-96)76(132-84-71(116)69(114)64(109)46(3)126-84)59(130-82)45-125-89(87(120)121)37-52(104)61(91-47(4)100)77(135-89)65(110)54(106)39-95/h33,35,46,50-59,61-86,95-99,103-107,109-119H,7-32,34,36-45H2,1-6H3,(H,91,100)(H,92,101)(H,93,102)(H,94,108)(H,120,121)(H,122,123)/b35-33+/t46-,50+,51-,52+,53+,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72-,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,83-,84-,85+,86+,89-,90+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][C:60](=[N:94][C@@H:50]([CH2:44][O:124][C@H:83]1[C@H:72]([OH:117])[C@@H:70]([OH:115])[C@H:75]([O:131][C@H:85]2[C@H:73]([OH:118])[C@@H:80]([O:134][C@H:82]3[C@H:63]([N:93]=[C:49]([CH3:6])[OH:102])[C@@H:79]([O:133][C@H:86]4[C@H:74]([OH:119])[C@@H:81]([O:137][C@:90]5([C:88](=[O:122])[OH:123])[CH2:38][C@H:53]([OH:105])[C@@H:62]([N:92]=[C:48]([CH3:5])[OH:101])[C@H:78]([C@@H:66]([C@@H:55]([CH2:40][OH:96])[OH:107])[OH:111])[O:136]5)[C@@H:68]([OH:113])[C@@H:57]([CH2:42][OH:98])[O:128]4)[C@H:76]([O:132][C@@H:84]4[C@@H:71]([OH:116])[C@H:69]([OH:114])[C@H:64]([OH:109])[C@@H:46]([CH3:3])[O:126]4)[C@@H:59]([CH2:45][O:125][C@:89]4([C:87](=[O:120])[OH:121])[CH2:37][C@H:52]([OH:104])[C@@H:61]([N:91]=[C:47]([CH3:4])[OH:100])[C@H:77]([C@@H:65]([C@@H:54]([CH2:39][OH:95])[OH:106])[OH:110])[O:135]4)[O:130]3)[C@@H:67]([OH:112])[C@@H:56]([CH2:41][OH:97])[O:127]2)[C@@H:58]([CH2:43][OH:99])[O:129]1)[C@@H:51](/[CH:35]=[CH:33]/[CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:103])[OH:108] |
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