| Properties | Image |
|---|
| MNX_ID | MNXM24175 |
 |
| reference | lipidmapsM:LMSP0503AG02 |
| formula | C76H137N3O32 |
| global charge | 0 |
| mol weight | 1604.921 |
| InChIKey | NQEVXLPVCSWPHQ-GPRJPZGUSA-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)41-100-73-63(97)60(94)67(50(39-83)105-73)108-75-64(98)61(95)66(51(40-84)106-75)107-71-53(77-43(4)85)69(57(91)47(36-80)102-71)110-76-65(99)70(58(92)49(38-82)104-76)111-72-54(78-44(5)86)68(56(90)48(37-81)103-72)109-74-62(96)59(93)55(89)42(3)101-74/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]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](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](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)41-100-73-63(97)60(94)67(50(39-83)105-73)108-75-64(98)61(95)66(51(40-84)106-75)107-71-53(77-43(4)85)69(57(91)47(36-80)102-71)110-76-65(99)70(58(92)49(38-82)104-76)111-72-54(78-44(5)86)68(56(90)48(37-81)103-72)109-74-62(96)59(93)55(89)42(3)101-74/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:63]([OH:97])[C@@H:60]([OH:94])[C@H:67]([O:108][C@H:75]2[C@H:64]([OH:98])[C@@H:61]([OH:95])[C@@H:66]([O:107][C@H:71]3[C@H:53]([N:77]=[C:43]([CH3:4])[OH:85])[C@@H:69]([O:110][C@H:76]4[C@H:65]([OH:99])[C@@H:70]([O:111][C@H:72]5[C@H:54]([N:78]=[C:44]([CH3:5])[OH:86])[C@@H:68]([O:109][C@@H:74]6[C@@H:62]([OH:96])[C@H:59]([OH:93])[C@H:55]([OH:89])[C@@H:42]([CH3:3])[O:101]6)[C@H:56]([OH:90])[C@@H:48]([CH2:37][OH:81])[O:103]5)[C@@H:58]([OH:92])[C@@H:49]([CH2:38][OH:82])[O:104]4)[C@@H:57]([OH:91])[C@@H:47]([CH2:36][OH:80])[O:102]3)[C@@H:51]([CH2:40][OH:84])[O:106]2)[C@@H:50]([CH2:39][OH:83])[O:105]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] |
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