| Properties | Image |
|---|
| MNX_ID | MNXM24011 |
 |
| reference | lipidmapsM:LMSP0504AX02 |
| formula | C90H160N4O42 |
| global charge | 0 |
| mol weight | 1970.256 |
| InChIKey | CHZFAOITLYJIJH-QLPKPYLWSA-N |
| InChI | InChI=1S/C90H160N4O42/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-58(105)94-49(50(104)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)43-121-86-74(118)72(116)77(56(42-100)129-86)131-88-75(119)80(67(111)55(41-99)127-88)134-84-60(92-47(5)102)78(65(109)53(39-97)125-84)132-89-76(120)81(68(112)57(130-89)44-122-83-59(91-46(4)101)69(113)63(107)51(37-95)124-83)135-85-61(93-48(6)103)79(66(110)54(40-98)126-85)133-90-82(71(115)64(108)52(38-96)128-90)136-87-73(117)70(114)62(106)45(3)123-87/h33,35,45,49-57,59-90,95-100,104,106-120H,7-32,34,36-44H2,1-6H3,(H,91,101)(H,92,102)(H,93,103)(H,94,105)/b35-33+/t45-,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+,90+/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@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[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]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C90H160N4O42/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-58(105)94-49(50(104)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)43-121-86-74(118)72(116)77(56(42-100)129-86)131-88-75(119)80(67(111)55(41-99)127-88)134-84-60(92-47(5)102)78(65(109)53(39-97)125-84)132-89-76(120)81(68(112)57(130-89)44-122-83-59(91-46(4)101)69(113)63(107)51(37-95)124-83)135-85-61(93-48(6)103)79(66(110)54(40-98)126-85)133-90-82(71(115)64(108)52(38-96)128-90)136-87-73(117)70(114)62(106)45(3)123-87/h33,35,45,49-57,59-90,95-100,104,106-120H,7-32,34,36-44H2,1-6H3,(H,91,101)(H,92,102)(H,93,103)(H,94,105)/b35-33+/t45-,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+,90+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][C:58](=[N:94][C@@H:49]([CH2:43][O:121][C@H:86]1[C@H:74]([OH:118])[C@@H:72]([OH:116])[C@H:77]([O:131][C@H:88]2[C@H:75]([OH:119])[C@@H:80]([O:134][C@H:84]3[C@H:60]([N:92]=[C:47]([CH3:5])[OH:102])[C@@H:78]([O:132][C@H:89]4[C@H:76]([OH:120])[C@@H:81]([O:135][C@H:85]5[C@H:61]([N:93]=[C:48]([CH3:6])[OH:103])[C@@H:79]([O:133][C@H:90]6[C@H:82]([O:136][C@@H:87]7[C@@H:73]([OH:117])[C@H:70]([OH:114])[C@H:62]([OH:106])[C@@H:45]([CH3:3])[O:123]7)[C@@H:71]([OH:115])[C@@H:64]([OH:108])[C@@H:52]([CH2:38][OH:96])[O:128]6)[C@H:66]([OH:110])[C@@H:54]([CH2:40][OH:98])[O:126]5)[C@@H:68]([OH:112])[C@@H:57]([CH2:44][O:122][C@H:83]5[C@H:59]([N:91]=[C:46]([CH3:4])[OH:101])[C@@H:69]([OH:113])[C@H:63]([OH:107])[C@@H:51]([CH2:37][OH:95])[O:124]5)[O:130]4)[C@H:65]([OH:109])[C@@H:53]([CH2:39][OH:97])[O:125]3)[C@@H:67]([OH:111])[C@@H:55]([CH2:41][OH:99])[O:127]2)[C@@H:56]([CH2:42][OH:100])[O:129]1)[C@@H:50](/[CH:35]=[CH:33]/[CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:104])[OH:105] |
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