| Properties | Image |
|---|
| MNX_ID | MNXM25424 |
 |
| reference | lipidmapsM:LMSP0601EA04 |
| formula | C94H166N4O43 |
| global charge | 0 |
| mol weight | 2040.347 |
| InChIKey | KIHTYHCJVWAQSI-PCBCMDFTSA-N |
| InChI | InChI=1S/C94H166N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(112)98-54(55(107)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-128-87-76(121)74(119)79(62(47-103)133-87)135-89-77(122)84(71(116)60(45-101)131-89)138-86-67(97-53(6)106)83(137-90-78(123)85(72(117)61(46-102)132-90)141-94(92(126)127)42-57(109)66(96-52(5)105)82(140-94)70(115)59(111)44-100)80(136-88-75(120)73(118)68(113)50(3)130-88)63(134-86)49-129-93(91(124)125)41-56(108)65(95-51(4)104)81(139-93)69(114)58(110)43-99/h37,39,50,54-63,65-90,99-103,107-111,113-123H,7-36,38,40-49H2,1-6H3,(H,95,104)(H,96,105)(H,97,106)(H,98,112)(H,124,125)(H,126,127)/b39-37+/t50-,54+,55-,56+,57+,58-,59-,60-,61-,62-,63-,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+,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](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)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C94H166N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(112)98-54(55(107)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-128-87-76(121)74(119)79(62(47-103)133-87)135-89-77(122)84(71(116)60(45-101)131-89)138-86-67(97-53(6)106)83(137-90-78(123)85(72(117)61(46-102)132-90)141-94(92(126)127)42-57(109)66(96-52(5)105)82(140-94)70(115)59(111)44-100)80(136-88-75(120)73(118)68(113)50(3)130-88)63(134-86)49-129-93(91(124)125)41-56(108)65(95-51(4)104)81(139-93)69(114)58(110)43-99/h37,39,50,54-63,65-90,99-103,107-111,113-123H,7-36,38,40-49H2,1-6H3,(H,95,104)(H,96,105)(H,97,106)(H,98,112)(H,124,125)(H,126,127)/b39-37+/t50-,54+,55-,56+,57+,58-,59-,60-,61-,62-,63-,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+,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:64](=[N:98][C@@H:54]([CH2:48][O:128][C@H:87]1[C@H:76]([OH:121])[C@@H:74]([OH:119])[C@H:79]([O:135][C@H:89]2[C@H:77]([OH:122])[C@@H:84]([O:138][C@H:86]3[C@H:67]([N:97]=[C:53]([CH3:6])[OH:106])[C@@H:83]([O:137][C@H:90]4[C@H:78]([OH:123])[C@@H:85]([O:141][C@:94]5([C:92](=[O:126])[OH:127])[CH2:42][C@H:57]([OH:109])[C@@H:66]([N:96]=[C:52]([CH3:5])[OH:105])[C@H:82]([C@@H:70]([C@@H:59]([CH2:44][OH:100])[OH:111])[OH:115])[O:140]5)[C@@H:72]([OH:117])[C@@H:61]([CH2:46][OH:102])[O:132]4)[C@H:80]([O:136][C@@H:88]4[C@@H:75]([OH:120])[C@H:73]([OH:118])[C@H:68]([OH:113])[C@@H:50]([CH3:3])[O:130]4)[C@@H:63]([CH2:49][O:129][C@:93]4([C:91](=[O:124])[OH:125])[CH2:41][C@H:56]([OH:108])[C@@H:65]([N:95]=[C:51]([CH3:4])[OH:104])[C@H:81]([C@@H:69]([C@@H:58]([CH2:43][OH:99])[OH:110])[OH:114])[O:139]4)[O:134]3)[C@@H:71]([OH:116])[C@@H:60]([CH2:45][OH:101])[O:131]2)[C@@H:62]([CH2:47][OH:103])[O:133]1)[C@@H:55](/[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:107])[OH:112] |
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