| Properties | Image |
|---|
| MNX_ID | MNXM22763 |
 |
| reference | lipidmapsM:LMSP0502AV04 |
| formula | C94H168N4O42 |
| global charge | 0 |
| mol weight | 2026.364 |
| InChIKey | DKJWJYURWXUJNF-BCGUDCKQSA-N |
| InChI | InChI=1S/C94H168N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-62(110)98-53(54(109)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-125-90-77(122)74(119)80(59(45-103)131-90)134-92-78(123)75(120)81(60(46-104)132-92)135-93-79(124)85(139-89-64(96-51(5)107)83(69(114)57(43-101)129-89)137-87-63(95-50(4)106)71(116)67(112)55(41-99)127-87)82(61(47-105)133-93)136-88-65(97-52(6)108)84(70(115)58(44-102)128-88)138-94-86(73(118)68(113)56(42-100)130-94)140-91-76(121)72(117)66(111)49(3)126-91/h37,39,49,53-61,63-94,99-105,109,111-124H,7-36,38,40-48H2,1-6H3,(H,95,106)(H,96,107)(H,97,108)(H,98,110)/b39-37+/t49-,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+/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]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](O)[C@H]5O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[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](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C94H168N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-62(110)98-53(54(109)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-125-90-77(122)74(119)80(59(45-103)131-90)134-92-78(123)75(120)81(60(46-104)132-92)135-93-79(124)85(139-89-64(96-51(5)107)83(69(114)57(43-101)129-89)137-87-63(95-50(4)106)71(116)67(112)55(41-99)127-87)82(61(47-105)133-93)136-88-65(97-52(6)108)84(70(115)58(44-102)128-88)138-94-86(73(118)68(113)56(42-100)130-94)140-91-76(121)72(117)66(111)49(3)126-91/h37,39,49,53-61,63-94,99-105,109,111-124H,7-36,38,40-48H2,1-6H3,(H,95,106)(H,96,107)(H,97,108)(H,98,110)/b39-37+/t49-,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+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][C:62](=[N:98][C@@H:53]([CH2:48][O:125][C@H:90]1[C@H:77]([OH:122])[C@@H:74]([OH:119])[C@H:80]([O:134][C@H:92]2[C@H:78]([OH:123])[C@@H:75]([OH:120])[C@@H:81]([O:135][C@@H:93]3[C@H:79]([OH:124])[C@@H:85]([O:139][C@H:89]4[C@H:64]([N:96]=[C:51]([CH3:5])[OH:107])[C@@H:83]([O:137][C@@H:87]5[C@H:63]([N:95]=[C:50]([CH3:4])[OH:106])[C@@H:71]([OH:116])[C@@H:67]([OH:112])[C@@H:55]([CH2:41][OH:99])[O:127]5)[C@@H:69]([OH:114])[C@@H:57]([CH2:43][OH:101])[O:129]4)[C@@H:82]([O:136][C@H:88]4[C@H:65]([N:97]=[C:52]([CH3:6])[OH:108])[C@@H:84]([O:138][C@H:94]5[C@H:86]([O:140][C@@H:91]6[C@@H:76]([OH:121])[C@H:72]([OH:117])[C@H:66]([OH:111])[C@@H:49]([CH3:3])[O:126]6)[C@@H:73]([OH:118])[C@@H:68]([OH:113])[C@@H:56]([CH2:42][OH:100])[O:130]5)[C@@H:70]([OH:115])[C@@H:58]([CH2:44][OH:102])[O:128]4)[C@@H:61]([CH2:47][OH:105])[O:133]3)[C@@H:60]([CH2:46][OH:104])[O:132]2)[C@@H:59]([CH2:45][OH:103])[O:131]1)[C@@H:54](/[CH:39]=[CH:37]/[CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:109])[OH:110] |
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