| Properties | Image |
|---|
| MNX_ID | MNXM27303 |
 |
| reference | lipidmapsM:LMSP0601DX01 |
| formula | C91H160N4O44 |
| global charge | 0 |
| mol weight | 2014.265 |
| InChIKey | DVQANOIYWUUDOT-JVLKCOJASA-N |
| InChI | InChI=1S/C91H160N4O44/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-50(104)49(95-58(107)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)42-124-85-73(119)70(116)76(55(40-99)131-85)133-88-74(120)81(67(113)57(132-88)43-125-83-60(93-47(6)102)78(65(111)53(38-97)128-83)135-87-72(118)69(115)63(109)45(4)127-87)137-84-61(94-48(7)103)80(77(56(41-100)130-84)134-86-71(117)68(114)62(108)44(3)126-86)136-89-75(121)82(66(112)54(39-98)129-89)139-91(90(122)123)36-51(105)59(92-46(5)101)79(138-91)64(110)52(106)37-96/h32,34,44-45,49-57,59-89,96-100,104-106,108-121H,8-31,33,35-43H2,1-7H3,(H,92,101)(H,93,102)(H,94,103)(H,95,107)(H,122,123)/b34-32+/t44-,45-,49+,50-,51+,52-,53-,54-,55-,56-,57-,59-,60-,61-,62-,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+/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]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[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)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C91H160N4O44/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-50(104)49(95-58(107)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)42-124-85-73(119)70(116)76(55(40-99)131-85)133-88-74(120)81(67(113)57(132-88)43-125-83-60(93-47(6)102)78(65(111)53(38-97)128-83)135-87-72(118)69(115)63(109)45(4)127-87)137-84-61(94-48(7)103)80(77(56(41-100)130-84)134-86-71(117)68(114)62(108)44(3)126-86)136-89-75(121)82(66(112)54(39-98)129-89)139-91(90(122)123)36-51(105)59(92-46(5)101)79(138-91)64(110)52(106)37-96/h32,34,44-45,49-57,59-89,96-100,104-106,108-121H,8-31,33,35-43H2,1-7H3,(H,92,101)(H,93,102)(H,94,103)(H,95,107)(H,122,123)/b34-32+/t44-,45-,49+,50-,51+,52-,53-,54-,55-,56-,57-,59-,60-,61-,62-,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+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30]/[CH:32]=[CH:34]/[C@H:50]([C@H:49]([CH2:42][O:124][C@H:85]1[C@H:73]([OH:119])[C@@H:70]([OH:116])[C@H:76]([O:133][C@H:88]2[C@H:74]([OH:120])[C@@H:81]([O:137][C@H:84]3[C@H:61]([N:94]=[C:48]([CH3:7])[OH:103])[C@@H:80]([O:136][C@H:89]4[C@H:75]([OH:121])[C@@H:82]([O:139][C@:91]5([C:90](=[O:122])[OH:123])[CH2:36][C@H:51]([OH:105])[C@@H:59]([N:92]=[C:46]([CH3:5])[OH:101])[C@H:79]([C@@H:64]([C@@H:52]([CH2:37][OH:96])[OH:106])[OH:110])[O:138]5)[C@@H:66]([OH:112])[C@@H:54]([CH2:39][OH:98])[O:129]4)[C@H:77]([O:134][C@@H:86]4[C@@H:71]([OH:117])[C@H:68]([OH:114])[C@H:62]([OH:108])[C@@H:44]([CH3:3])[O:126]4)[C@@H:56]([CH2:41][OH:100])[O:130]3)[C@@H:67]([OH:113])[C@@H:57]([CH2:43][O:125][C@H:83]3[C@H:60]([N:93]=[C:47]([CH3:6])[OH:102])[C@@H:78]([O:135][C@@H:87]4[C@@H:72]([OH:118])[C@H:69]([OH:115])[C@H:63]([OH:109])[C@@H:45]([CH3:4])[O:127]4)[C@H:65]([OH:111])[C@@H:53]([CH2:38][OH:97])[O:128]3)[O:132]2)[C@@H:55]([CH2:40][OH:99])[O:131]1)[N:95]=[C:58]([CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:107])[OH:104] |
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