| Properties | Image |
|---|
| MNX_ID | MNXM29358 |
 |
| reference | lipidmapsM:LMSP0502AK05 |
| formula | C86H156N2O37 |
| global charge | 0 |
| mol weight | 1810.171 |
| InChIKey | NYBPKPIWAOHCPD-JFTCCPNDSA-N |
| InChI | InChI=1S/C86H156N2O37/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(97)88-50(51(96)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-112-81-71(109)67(105)74(56(45-93)118-81)120-84-72(110)68(106)75(57(46-94)119-84)121-85-73(111)77(63(101)54(43-91)116-85)123-80-59(87-49(4)95)76(62(100)53(42-90)114-80)122-86-79(125-82-69(107)65(103)60(98)48(3)113-82)78(64(102)55(44-92)117-86)124-83-70(108)66(104)61(99)52(41-89)115-83/h37,39,48,50-57,59-86,89-94,96,98-111H,5-36,38,40-47H2,1-4H3,(H,87,95)(H,88,97)/b39-37+/t48-,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+/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](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]5O[C@H]5O[C@H](C)[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)CCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C86H156N2O37/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(97)88-50(51(96)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-112-81-71(109)67(105)74(56(45-93)118-81)120-84-72(110)68(106)75(57(46-94)119-84)121-85-73(111)77(63(101)54(43-91)116-85)123-80-59(87-49(4)95)76(62(100)53(42-90)114-80)122-86-79(125-82-69(107)65(103)60(98)48(3)113-82)78(64(102)55(44-92)117-86)124-83-70(108)66(104)61(99)52(41-89)115-83/h37,39,48,50-57,59-86,89-94,96,98-111H,5-36,38,40-47H2,1-4H3,(H,87,95)(H,88,97)/b39-37+/t48-,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+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:20][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:58](=[N:88][C@@H:50]([CH2:47][O:112][C@H:81]1[C@H:71]([OH:109])[C@@H:67]([OH:105])[C@H:74]([O:120][C@H:84]2[C@H:72]([OH:110])[C@@H:68]([OH:106])[C@@H:75]([O:121][C@@H:85]3[C@H:73]([OH:111])[C@@H:77]([O:123][C@H:80]4[C@H:59]([N:87]=[C:49]([CH3:4])[OH:95])[C@@H:76]([O:122][C@H:86]5[C@H:79]([O:125][C@@H:82]6[C@@H:69]([OH:107])[C@H:65]([OH:103])[C@H:60]([OH:98])[C@@H:48]([CH3:3])[O:113]6)[C@@H:78]([O:124][C@@H:83]6[C@H:70]([OH:108])[C@@H:66]([OH:104])[C@@H:61]([OH:99])[C@@H:52]([CH2:41][OH:89])[O:115]6)[C@@H:64]([OH:102])[C@@H:55]([CH2:44][OH:92])[O:117]5)[C@@H:62]([OH:100])[C@@H:53]([CH2:42][OH:90])[O:114]4)[C@@H:63]([OH:101])[C@@H:54]([CH2:43][OH:91])[O:116]3)[C@@H:57]([CH2:46][OH:94])[O:119]2)[C@@H:56]([CH2:45][OH:93])[O:118]1)[C@@H:51](/[CH:39]=[CH:37]/[CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:96])[OH:97] |
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