| Properties | Image |
|---|
| MNX_ID | MNXM23209 |
 |
| reference | lipidmapsM:LMSP0601BB04 |
| formula | C91H162N4O41 |
| global charge | 0 |
| mol weight | 1968.284 |
| InChIKey | HFEITVSJSRLDSR-QOCIHNRYSA-N |
| InChI | InChI=1S/C91H162N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(109)95-52(53(106)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-123-86-74(118)71(115)78(59(45-100)127-86)131-88-75(119)72(116)77(60(46-101)128-88)130-84-64(93-50(4)104)81(69(113)57(43-98)124-84)134-89-76(120)83(136-91(90(121)122)40-54(107)63(92-49(3)103)82(135-91)66(110)55(108)41-96)79(61(47-102)129-89)132-85-65(94-51(5)105)80(68(112)58(44-99)125-85)133-87-73(117)70(114)67(111)56(42-97)126-87/h36,38,52-61,63-89,96-102,106-108,110-120H,6-35,37,39-48H2,1-5H3,(H,92,103)(H,93,104)(H,94,105)(H,95,109)(H,121,122)/b38-36+/t52-,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-,89-,91-/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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=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](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C91H162N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(109)95-52(53(106)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-123-86-74(118)71(115)78(59(45-100)127-86)131-88-75(119)72(116)77(60(46-101)128-88)130-84-64(93-50(4)104)81(69(113)57(43-98)124-84)134-89-76(120)83(136-91(90(121)122)40-54(107)63(92-49(3)103)82(135-91)66(110)55(108)41-96)79(61(47-102)129-89)132-85-65(94-51(5)105)80(68(112)58(44-99)125-85)133-87-73(117)70(114)67(111)56(42-97)126-87/h36,38,52-61,63-89,96-102,106-108,110-120H,6-35,37,39-48H2,1-5H3,(H,92,103)(H,93,104)(H,94,105)(H,95,109)(H,121,122)/b38-36+/t52-,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-,89-,91-/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][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][C:62](=[N:95][C@@H:52]([CH2:48][O:123][C@H:86]1[C@H:74]([OH:118])[C@@H:71]([OH:115])[C@H:78]([O:131][C@H:88]2[C@H:75]([OH:119])[C@@H:72]([OH:116])[C@@H:77]([O:130][C@H:84]3[C@H:64]([N:93]=[C:50]([CH3:4])[OH:104])[C@@H:81]([O:134][C@H:89]4[C@H:76]([OH:120])[C@@H:83]([O:136][C@:91]5([C:90](=[O:121])[OH:122])[CH2:40][C@H:54]([OH:107])[C@@H:63]([N:92]=[C:49]([CH3:3])[OH:103])[C@H:82]([C@@H:66]([C@@H:55]([CH2:41][OH:96])[OH:108])[OH:110])[O:135]5)[C@@H:79]([O:132][C@H:85]5[C@H:65]([N:94]=[C:51]([CH3:5])[OH:105])[C@@H:80]([O:133][C@H:87]6[C@H:73]([OH:117])[C@@H:70]([OH:114])[C@@H:67]([OH:111])[C@@H:56]([CH2:42][OH:97])[O:126]6)[C@@H:68]([OH:112])[C@@H:58]([CH2:44][OH:99])[O:125]5)[C@@H:61]([CH2:47][OH:102])[O:129]4)[C@@H:69]([OH:113])[C@@H:57]([CH2:43][OH:98])[O:124]3)[C@@H:60]([CH2:46][OH:101])[O:128]2)[C@@H:59]([CH2:45][OH:100])[O:127]1)[C@@H:53](/[CH:38]=[CH:36]/[CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:106])[OH:109] |
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