| Properties | Image |
|---|
| MNX_ID | MNXM23248 |
 |
| reference | lipidmapsM:LMSP0505BE04 |
| formula | C94H168N4O43 |
| global charge | 0 |
| mol weight | 2042.363 |
| InChIKey | AQUBHHWZKDYMDR-URKDZYEGSA-N |
| InChI | InChI=1S/C94H168N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(111)98-52(53(110)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-126-90-76(122)74(120)83(61(47-106)134-90)138-94-79(125)86(69(115)57(43-102)130-94)141-89-65(97-51(5)109)72(118)82(60(46-105)133-89)137-93-78(124)85(68(114)56(42-101)129-93)140-88-64(96-50(4)108)71(117)81(59(45-104)132-88)136-92-77(123)84(67(113)55(41-100)128-92)139-87-63(95-49(3)107)70(116)80(58(44-103)131-87)135-91-75(121)73(119)66(112)54(40-99)127-91/h36,38,52-61,63-94,99-106,110,112-125H,6-35,37,39-48H2,1-5H3,(H,95,107)(H,96,108)(H,97,109)(H,98,111)/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-,90+,91-,92-,93-,94-/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@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C94H168N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(111)98-52(53(110)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-126-90-76(122)74(120)83(61(47-106)134-90)138-94-79(125)86(69(115)57(43-102)130-94)141-89-65(97-51(5)109)72(118)82(60(46-105)133-89)137-93-78(124)85(68(114)56(42-101)129-93)140-88-64(96-50(4)108)71(117)81(59(45-104)132-88)136-92-77(123)84(67(113)55(41-100)128-92)139-87-63(95-49(3)107)70(116)80(58(44-103)131-87)135-91-75(121)73(119)66(112)54(40-99)127-91/h36,38,52-61,63-94,99-106,110,112-125H,6-35,37,39-48H2,1-5H3,(H,95,107)(H,96,108)(H,97,109)(H,98,111)/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-,90+,91-,92-,93-,94-/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:98][C@@H:52]([CH2:48][O:126][C@H:90]1[C@H:76]([OH:122])[C@@H:74]([OH:120])[C@H:83]([O:138][C@H:94]2[C@H:79]([OH:125])[C@@H:86]([O:141][C@H:89]3[C@H:65]([N:97]=[C:51]([CH3:5])[OH:109])[C@@H:72]([OH:118])[C@H:82]([O:137][C@H:93]4[C@H:78]([OH:124])[C@@H:85]([O:140][C@H:88]5[C@H:64]([N:96]=[C:50]([CH3:4])[OH:108])[C@@H:71]([OH:117])[C@H:81]([O:136][C@H:92]6[C@H:77]([OH:123])[C@@H:84]([O:139][C@H:87]7[C@H:63]([N:95]=[C:49]([CH3:3])[OH:107])[C@@H:70]([OH:116])[C@H:80]([O:135][C@H:91]8[C@H:75]([OH:121])[C@@H:73]([OH:119])[C@@H:66]([OH:112])[C@@H:54]([CH2:40][OH:99])[O:127]8)[C@@H:58]([CH2:44][OH:103])[O:131]7)[C@@H:67]([OH:113])[C@@H:55]([CH2:41][OH:100])[O:128]6)[C@@H:59]([CH2:45][OH:104])[O:132]5)[C@@H:68]([OH:114])[C@@H:56]([CH2:42][OH:101])[O:129]4)[C@@H:60]([CH2:46][OH:105])[O:133]3)[C@@H:69]([OH:115])[C@@H:57]([CH2:43][OH:102])[O:130]2)[C@@H:61]([CH2:47][OH:106])[O:134]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:110])[OH:111] |
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