| Properties | Image |
|---|
| MNX_ID | MNXM24781 |
 |
| reference | lipidmapsM:LMSP0601BI03 |
| formula | C92H162N4O43 |
| global charge | 0 |
| mol weight | 2012.293 |
| InChIKey | NYZKIDXRXSVOSY-NUYWCSQFSA-N |
| InChI | InChI=1S/C92H162N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(110)96-52(53(106)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-126-85-75(120)73(118)77(60(45-101)130-85)132-87-76(121)82(139-92(90(124)125)40-55(108)64(94-50(5)104)81(138-92)70(115)59(44-100)136-91(89(122)123)39-54(107)63(93-49(4)103)80(137-91)67(112)56(109)41-97)78(61(46-102)131-87)133-84-65(95-51(6)105)79(69(114)58(43-99)128-84)134-88-83(72(117)68(113)57(42-98)129-88)135-86-74(119)71(116)66(111)48(3)127-86/h35,37,48,52-61,63-88,97-102,106-109,111-121H,7-34,36,38-47H2,1-6H3,(H,93,103)(H,94,104)(H,95,105)(H,96,110)(H,122,123)(H,124,125)/b37-35+/t48-,52-,53+,54-,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+,87-,88-,91+,92-/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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[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)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C92H162N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(110)96-52(53(106)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-126-85-75(120)73(118)77(60(45-101)130-85)132-87-76(121)82(139-92(90(124)125)40-55(108)64(94-50(5)104)81(138-92)70(115)59(44-100)136-91(89(122)123)39-54(107)63(93-49(4)103)80(137-91)67(112)56(109)41-97)78(61(46-102)131-87)133-84-65(95-51(6)105)79(69(114)58(43-99)128-84)134-88-83(72(117)68(113)57(42-98)129-88)135-86-74(119)71(116)66(111)48(3)127-86/h35,37,48,52-61,63-88,97-102,106-109,111-121H,7-34,36,38-47H2,1-6H3,(H,93,103)(H,94,104)(H,95,105)(H,96,110)(H,122,123)(H,124,125)/b37-35+/t48-,52-,53+,54-,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+,87-,88-,91+,92-/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][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][C:62](=[N:96][C@@H:52]([CH2:47][O:126][C@H:85]1[C@H:75]([OH:120])[C@@H:73]([OH:118])[C@H:77]([O:132][C@H:87]2[C@H:76]([OH:121])[C@@H:82]([O:139][C@:92]3([C:90](=[O:124])[OH:125])[CH2:40][C@H:55]([OH:108])[C@@H:64]([N:94]=[C:50]([CH3:5])[OH:104])[C@H:81]([C@@H:70]([C@@H:59]([CH2:44][OH:100])[O:136][C@:91]4([C:89](=[O:122])[OH:123])[CH2:39][C@H:54]([OH:107])[C@@H:63]([N:93]=[C:49]([CH3:4])[OH:103])[C@H:80]([C@@H:67]([C@@H:56]([CH2:41][OH:97])[OH:109])[OH:112])[O:137]4)[OH:115])[O:138]3)[C@@H:78]([O:133][C@H:84]3[C@H:65]([N:95]=[C:51]([CH3:6])[OH:105])[C@@H:79]([O:134][C@H:88]4[C@H:83]([O:135][C@@H:86]5[C@@H:74]([OH:119])[C@H:71]([OH:116])[C@H:66]([OH:111])[C@H:48]([CH3:3])[O:127]5)[C@@H:72]([OH:117])[C@@H:68]([OH:113])[C@@H:57]([CH2:42][OH:98])[O:129]4)[C@@H:69]([OH:114])[C@@H:58]([CH2:43][OH:99])[O:128]3)[C@@H:61]([CH2:46][OH:102])[O:131]2)[C@@H:60]([CH2:45][OH:101])[O:130]1)[C@@H:53](/[CH:37]=[CH:35]/[CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:106])[OH:110] |
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