| Properties | Image |
|---|
| MNX_ID | MNXM26517 |
 |
| reference | lipidmapsM:LMSP0505AD08 |
| formula | C76H138N2O27 |
| global charge | 0 |
| mol weight | 1511.927 |
| InChIKey | YLQSGJZTRJXUTL-DABDAPBZSA-N |
| InChI | InChI=1S/C76H138N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-56(85)78-50(51(84)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-96-73-66(94)64(92)69(55(46-82)101-73)102-75-67(95)70(60(88)53(44-80)98-75)104-72-57(77-49(4)83)61(89)68(54(45-81)100-72)103-76-71(63(91)59(87)52(43-79)99-76)105-74-65(93)62(90)58(86)48(3)97-74/h19-20,39,41,48,50-55,57-76,79-82,84,86-95H,5-18,21-38,40,42-47H2,1-4H3,(H,77,83)(H,78,85)/b20-19-,41-39+/t48-,50+,51-,52-,53-,54-,55-,57-,58-,59+,60+,61-,62-,63+,64-,65+,66-,67-,68-,69-,70+,71-,72+,73-,74-,75+,76+/m1/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)N[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@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C76H138N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-56(85)78-50(51(84)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-96-73-66(94)64(92)69(55(46-82)101-73)102-75-67(95)70(60(88)53(44-80)98-75)104-72-57(77-49(4)83)61(89)68(54(45-81)100-72)103-76-71(63(91)59(87)52(43-79)99-76)105-74-65(93)62(90)58(86)48(3)97-74/h19-20,39,41,48,50-55,57-76,79-82,84,86-95H,5-18,21-38,40,42-47H2,1-4H3,(H,77,83)(H,78,85)/b20-19-,41-39+/t48-,50+,51-,52-,53-,54-,55-,57-,58-,59+,60+,61-,62-,63+,64-,65+,66-,67-,68-,69-,70+,71-,72+,73-,74-,75+,76+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17]/[CH:19]=[CH:20]\[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:56](=[N:78][C@@H:50]([CH2:47][O:96][C@H:73]1[C@H:66]([OH:94])[C@@H:64]([OH:92])[C@H:69]([O:102][C@H:75]2[C@H:67]([OH:95])[C@@H:70]([O:104][C@H:72]3[C@H:57]([N:77]=[C:49]([CH3:4])[OH:83])[C@@H:61]([OH:89])[C@H:68]([O:103][C@H:76]4[C@H:71]([O:105][C@@H:74]5[C@@H:65]([OH:93])[C@H:62]([OH:90])[C@H:58]([OH:86])[C@@H:48]([CH3:3])[O:97]5)[C@@H:63]([OH:91])[C@@H:59]([OH:87])[C@@H:52]([CH2:43][OH:79])[O:99]4)[C@@H:54]([CH2:45][OH:81])[O:100]3)[C@@H:60]([OH:88])[C@@H:53]([CH2:44][OH:80])[O:98]2)[C@@H:55]([CH2:46][OH:82])[O:101]1)[C@@H:51](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:84])[OH:85] |
|