| Properties | Image |
|---|
| MNX_ID | MNXM28177 |
 |
| reference | lipidmapsM:LMSP0601CN02 |
| formula | C79H141N3O36 |
| global charge | 0 |
| mol weight | 1708.982 |
| InChIKey | FNGDHECBQSRFTR-BZMVBXOISA-N |
| InChI | InChI=1S/C79H141N3O36/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-53(93)81-45(46(90)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)42-107-74-65(103)63(101)67(51(39-86)111-74)113-76-66(104)71(118-79(78(105)106)35-47(91)55(82-54(94)41-88)70(117-79)58(96)48(92)36-83)68(52(40-87)112-76)114-73-56(80-44(4)89)69(60(98)50(38-85)109-73)115-77-72(62(100)59(97)49(37-84)110-77)116-75-64(102)61(99)57(95)43(3)108-75/h31,33,43,45-52,55-77,83-88,90-92,95-104H,5-30,32,34-42H2,1-4H3,(H,80,89)(H,81,93)(H,82,94)(H,105,106)/b33-31+/t43-,45+,46-,47+,48-,49-,50-,51-,52-,55-,56-,57-,58-,59+,60+,61-,62+,63-,64+,65-,66-,67-,68+,69-,70-,71-,72-,73+,74-,75-,76+,77+,79+/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]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C79H141N3O36/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-53(93)81-45(46(90)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)42-107-74-65(103)63(101)67(51(39-86)111-74)113-76-66(104)71(118-79(78(105)106)35-47(91)55(82-54(94)41-88)70(117-79)58(96)48(92)36-83)68(52(40-87)112-76)114-73-56(80-44(4)89)69(60(98)50(38-85)109-73)115-77-72(62(100)59(97)49(37-84)110-77)116-75-64(102)61(99)57(95)43(3)108-75/h31,33,43,45-52,55-77,83-88,90-92,95-104H,5-30,32,34-42H2,1-4H3,(H,80,89)(H,81,93)(H,82,94)(H,105,106)/b33-31+/t43-,45+,46-,47+,48-,49-,50-,51-,52-,55-,56-,57-,58-,59+,60+,61-,62+,63-,64+,65-,66-,67-,68+,69-,70-,71-,72-,73+,74-,75-,76+,77+,79+/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:53](=[N:81][C@@H:45]([CH2:42][O:107][C@H:74]1[C@H:65]([OH:103])[C@@H:63]([OH:101])[C@H:67]([O:113][C@H:76]2[C@H:66]([OH:104])[C@@H:71]([O:118][C@:79]3([C:78](=[O:105])[OH:106])[CH2:35][C@H:47]([OH:91])[C@@H:55]([N:82]=[C:54]([CH2:41][OH:88])[OH:94])[C@H:70]([C@@H:58]([C@@H:48]([CH2:36][OH:83])[OH:92])[OH:96])[O:117]3)[C@@H:68]([O:114][C@H:73]3[C@H:56]([N:80]=[C:44]([CH3:4])[OH:89])[C@@H:69]([O:115][C@H:77]4[C@H:72]([O:116][C@@H:75]5[C@@H:64]([OH:102])[C@H:61]([OH:99])[C@H:57]([OH:95])[C@@H:43]([CH3:3])[O:108]5)[C@@H:62]([OH:100])[C@@H:59]([OH:97])[C@@H:49]([CH2:37][OH:84])[O:110]4)[C@@H:60]([OH:98])[C@@H:50]([CH2:38][OH:85])[O:109]3)[C@@H:52]([CH2:40][OH:87])[O:112]2)[C@@H:51]([CH2:39][OH:86])[O:111]1)[C@@H:46](/[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:90])[OH:93] |
|