| Properties | Image |
|---|
| MNX_ID | MNXM29007 |
 |
| reference | lipidmapsM:LMSP0502AH01 |
| formula | C86H153N3O42 |
| global charge | 0 |
| mol weight | 1901.149 |
| InChIKey | NWJDCESUMCMLBH-JJOJSDHUSA-N |
| InChI | InChI=1S/C86H153N3O42/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(98)45(89-54(99)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-116-81-70(113)65(108)73(50(37-93)123-81)126-85-71(114)66(109)74(51(38-94)124-85)127-86-72(115)78(60(103)49(36-92)121-86)131-80-55(87-43(4)96)76(129-84-69(112)64(107)59(102)48(35-91)120-84)61(104)53(125-80)41-117-79-56(88-44(5)97)77(130-82-67(110)62(105)57(100)42(3)118-82)75(52(39-95)122-79)128-83-68(111)63(106)58(101)47(34-90)119-83/h30,32,42,45-53,55-86,90-95,98,100-115H,6-29,31,33-41H2,1-5H3,(H,87,96)(H,88,97)(H,89,99)/b32-30+/t42-,45+,46-,47-,48-,49-,50-,51-,52-,53-,55-,56-,57-,58+,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-/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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[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]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C86H153N3O42/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(98)45(89-54(99)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-116-81-70(113)65(108)73(50(37-93)123-81)126-85-71(114)66(109)74(51(38-94)124-85)127-86-72(115)78(60(103)49(36-92)121-86)131-80-55(87-43(4)96)76(129-84-69(112)64(107)59(102)48(35-91)120-84)61(104)53(125-80)41-117-79-56(88-44(5)97)77(130-82-67(110)62(105)57(100)42(3)118-82)75(52(39-95)122-79)128-83-68(111)63(106)58(101)47(34-90)119-83/h30,32,42,45-53,55-86,90-95,98,100-115H,6-29,31,33-41H2,1-5H3,(H,87,96)(H,88,97)(H,89,99)/b32-30+/t42-,45+,46-,47-,48-,49-,50-,51-,52-,53-,55-,56-,57-,58+,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-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:24][CH2:26][CH2:28]/[CH:30]=[CH:32]/[C@H:46]([C@H:45]([CH2:40][O:116][C@H:81]1[C@H:70]([OH:113])[C@@H:65]([OH:108])[C@H:73]([O:126][C@H:85]2[C@H:71]([OH:114])[C@@H:66]([OH:109])[C@@H:74]([O:127][C@@H:86]3[C@H:72]([OH:115])[C@@H:78]([O:131][C@H:80]4[C@H:55]([N:87]=[C:43]([CH3:4])[OH:96])[C@@H:76]([O:129][C@H:84]5[C@H:69]([OH:112])[C@@H:64]([OH:107])[C@@H:59]([OH:102])[C@@H:48]([CH2:35][OH:91])[O:120]5)[C@@H:61]([OH:104])[C@@H:53]([CH2:41][O:117][C@H:79]5[C@H:56]([N:88]=[C:44]([CH3:5])[OH:97])[C@@H:77]([O:130][C@@H:82]6[C@@H:67]([OH:110])[C@H:62]([OH:105])[C@H:57]([OH:100])[C@@H:42]([CH3:3])[O:118]6)[C@H:75]([O:128][C@H:83]6[C@H:68]([OH:111])[C@@H:63]([OH:106])[C@@H:58]([OH:101])[C@@H:47]([CH2:34][OH:90])[O:119]6)[C@@H:52]([CH2:39][OH:95])[O:122]5)[O:125]4)[C@@H:60]([OH:103])[C@@H:49]([CH2:36][OH:92])[O:121]3)[C@@H:51]([CH2:38][OH:94])[O:124]2)[C@@H:50]([CH2:37][OH:93])[O:123]1)[N:89]=[C:54]([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][CH2:7][CH3:2])[OH:99])[OH:98] |
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