| Properties | Image |
|---|
| MNX_ID | MNXM1102493 |
 |
| reference | lipidmapsM:LMSP0505CU02 |
| formula | C76H137N3O32 |
| global charge | 0 |
| mol weight | 1604.921 |
| InChIKey | HBXFGFOHPIMAMH-NBMBFRNDSA-N |
| InChI | InChI=1S/C76H137N3O32/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-52(88)79-45(46(87)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-100-73-64(98)62(96)67(51(40-84)106-73)107-75-65(99)68(57(91)48(37-81)103-75)109-72-54(78-44(5)86)60(94)66(50(39-83)105-72)108-76-70(111-74-63(97)61(95)55(89)42(3)101-74)69(58(92)49(38-82)104-76)110-71-53(77-43(4)85)59(93)56(90)47(36-80)102-71/h32,34,42,45-51,53-76,80-84,87,89-99H,6-31,33,35-41H2,1-5H3,(H,77,85)(H,78,86)(H,79,88)/b34-32+/t42-,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+,76+/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@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=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)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C76H137N3O32/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-52(88)79-45(46(87)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-100-73-64(98)62(96)67(51(40-84)106-73)107-75-65(99)68(57(91)48(37-81)103-75)109-72-54(78-44(5)86)60(94)66(50(39-83)105-72)108-76-70(111-74-63(97)61(95)55(89)42(3)101-74)69(58(92)49(38-82)104-76)110-71-53(77-43(4)85)59(93)56(90)47(36-80)102-71/h32,34,42,45-51,53-76,80-84,87,89-99H,6-31,33,35-41H2,1-5H3,(H,77,85)(H,78,86)(H,79,88)/b34-32+/t42-,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+,76+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:21][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][C:52](=[N:79][C@@H:45]([CH2:41][O:100][C@H:73]1[C@H:64]([OH:98])[C@@H:62]([OH:96])[C@H:67]([O:107][C@H:75]2[C@H:65]([OH:99])[C@@H:68]([O:109][C@H:72]3[C@H:54]([N:78]=[C:44]([CH3:5])[OH:86])[C@@H:60]([OH:94])[C@H:66]([O:108][C@H:76]4[C@H:70]([O:111][C@@H:74]5[C@@H:63]([OH:97])[C@H:61]([OH:95])[C@H:55]([OH:89])[C@@H:42]([CH3:3])[O:101]5)[C@@H:69]([O:110][C@@H:71]5[C@H:53]([N:77]=[C:43]([CH3:4])[OH:85])[C@@H:59]([OH:93])[C@@H:56]([OH:90])[C@@H:47]([CH2:36][OH:80])[O:102]5)[C@@H:58]([OH:92])[C@@H:49]([CH2:38][OH:82])[O:104]4)[C@@H:50]([CH2:39][OH:83])[O:105]3)[C@@H:57]([OH:91])[C@@H:48]([CH2:37][OH:81])[O:103]2)[C@@H:51]([CH2:40][OH:84])[O:106]1)[C@@H:46](/[CH:34]=[CH:32]/[CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:87])[OH:88] |
|