| Properties | Image |
|---|
| MNX_ID | MNXM26288 |
 |
| reference | lipidmapsM:LMSP0601GF02 |
| formula | C77H138N2O35 |
| global charge | 0 |
| mol weight | 1651.93 |
| InChIKey | WRDLSAKHXRSKBJ-OWHUSBCGSA-N |
| InChI | InChI=1S/C77H138N2O35/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(89)79-44(45(86)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-103-72-62(98)60(96)65(50(39-83)108-72)109-74-63(99)68(57(93)48(37-81)105-74)112-71-53(78-43(4)85)67(111-73-61(97)59(95)54(90)42(3)104-73)66(51(40-84)107-71)110-75-64(100)70(58(94)49(38-82)106-75)114-77(76(101)102)35-46(87)55(91)69(113-77)56(92)47(88)36-80/h31,33,42,44-51,53-75,80-84,86-88,90-100H,5-30,32,34-41H2,1-4H3,(H,78,85)(H,79,89)(H,101,102)/b33-31+/t42-,44+,45-,46+,47-,48-,49-,50-,51-,53-,54-,55-,56-,57+,58+,59-,60-,61+,62-,63-,64-,65-,66-,67-,68+,69-,70+,71+,72-,73-,74+,75+,77+/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]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[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]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C77H138N2O35/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(89)79-44(45(86)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-103-72-62(98)60(96)65(50(39-83)108-72)109-74-63(99)68(57(93)48(37-81)105-74)112-71-53(78-43(4)85)67(111-73-61(97)59(95)54(90)42(3)104-73)66(51(40-84)107-71)110-75-64(100)70(58(94)49(38-82)106-75)114-77(76(101)102)35-46(87)55(91)69(113-77)56(92)47(88)36-80/h31,33,42,44-51,53-75,80-84,86-88,90-100H,5-30,32,34-41H2,1-4H3,(H,78,85)(H,79,89)(H,101,102)/b33-31+/t42-,44+,45-,46+,47-,48-,49-,50-,51-,53-,54-,55-,56-,57+,58+,59-,60-,61+,62-,63-,64-,65-,66-,67-,68+,69-,70+,71+,72-,73-,74+,75+,77+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:20][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][C:52](=[N:79][C@@H:44]([CH2:41][O:103][C@H:72]1[C@H:62]([OH:98])[C@@H:60]([OH:96])[C@H:65]([O:109][C@H:74]2[C@H:63]([OH:99])[C@@H:68]([O:112][C@H:71]3[C@H:53]([N:78]=[C:43]([CH3:4])[OH:85])[C@@H:67]([O:111][C@@H:73]4[C@@H:61]([OH:97])[C@H:59]([OH:95])[C@H:54]([OH:90])[C@@H:42]([CH3:3])[O:104]4)[C@H:66]([O:110][C@H:75]4[C@H:64]([OH:100])[C@@H:70]([O:114][C@:77]5([C:76](=[O:101])[OH:102])[CH2:35][C@H:46]([OH:87])[C@@H:55]([OH:91])[C@H:69]([C@@H:56]([C@@H:47]([CH2:36][OH:80])[OH:88])[OH:92])[O:113]5)[C@@H:58]([OH:94])[C@@H:49]([CH2:38][OH:82])[O:106]4)[C@@H:51]([CH2:40][OH:84])[O:107]3)[C@@H:57]([OH:93])[C@@H:48]([CH2:37][OH:81])[O:105]2)[C@@H:50]([CH2:39][OH:83])[O:108]1)[C@@H:45](/[CH:33]=[CH:31]/[CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:86])[OH:89] |
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