| Properties | Image |
|---|
| MNX_ID | MNXM27959 |
 |
| reference | lipidmapsM:LMSP0504AX07 |
| formula | C96H170N4O42 |
| global charge | 0 |
| mol weight | 2052.402 |
| InChIKey | PBRWYIWLJKAOHD-QOJMSWAFSA-N |
| InChI | InChI=1S/C96H170N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(111)100-55(56(110)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-127-92-80(124)78(122)83(62(48-106)135-92)137-94-81(125)86(73(117)61(47-105)133-94)140-90-66(98-53(5)108)84(71(115)59(45-103)131-90)138-95-82(126)87(74(118)63(136-95)50-128-89-65(97-52(4)107)75(119)69(113)57(43-101)130-89)141-91-67(99-54(6)109)85(72(116)60(46-104)132-91)139-96-88(77(121)70(114)58(44-102)134-96)142-93-79(123)76(120)68(112)51(3)129-93/h21-22,39,41,51,55-63,65-96,101-106,110,112-126H,7-20,23-38,40,42-50H2,1-6H3,(H,97,107)(H,98,108)(H,99,109)(H,100,111)/b22-21-,41-39+/t51-,55+,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-,69-,70+,71-,72-,73+,74+,75-,76-,77+,78-,79+,80-,81-,82-,83-,84-,85-,86+,87+,88-,89-,90+,91+,92-,93-,94+,95+,96+/m1/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[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]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C96H170N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(111)100-55(56(110)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-127-92-80(124)78(122)83(62(48-106)135-92)137-94-81(125)86(73(117)61(47-105)133-94)140-90-66(98-53(5)108)84(71(115)59(45-103)131-90)138-95-82(126)87(74(118)63(136-95)50-128-89-65(97-52(4)107)75(119)69(113)57(43-101)130-89)141-91-67(99-54(6)109)85(72(116)60(46-104)132-91)139-96-88(77(121)70(114)58(44-102)134-96)142-93-79(123)76(120)68(112)51(3)129-93/h21-22,39,41,51,55-63,65-96,101-106,110,112-126H,7-20,23-38,40,42-50H2,1-6H3,(H,97,107)(H,98,108)(H,99,109)(H,100,111)/b22-21-,41-39+/t51-,55+,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-,69-,70+,71-,72-,73+,74+,75-,76-,77+,78-,79+,80-,81-,82-,83-,84-,85-,86+,87+,88-,89-,90+,91+,92-,93-,94+,95+,96+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19]/[CH:21]=[CH: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:64](=[N:100][C@@H:55]([CH2:49][O:127][C@H:92]1[C@H:80]([OH:124])[C@@H:78]([OH:122])[C@H:83]([O:137][C@H:94]2[C@H:81]([OH:125])[C@@H:86]([O:140][C@H:90]3[C@H:66]([N:98]=[C:53]([CH3:5])[OH:108])[C@@H:84]([O:138][C@H:95]4[C@H:82]([OH:126])[C@@H:87]([O:141][C@H:91]5[C@H:67]([N:99]=[C:54]([CH3:6])[OH:109])[C@@H:85]([O:139][C@H:96]6[C@H:88]([O:142][C@@H:93]7[C@@H:79]([OH:123])[C@H:76]([OH:120])[C@H:68]([OH:112])[C@@H:51]([CH3:3])[O:129]7)[C@@H:77]([OH:121])[C@@H:70]([OH:114])[C@@H:58]([CH2:44][OH:102])[O:134]6)[C@H:72]([OH:116])[C@@H:60]([CH2:46][OH:104])[O:132]5)[C@@H:74]([OH:118])[C@@H:63]([CH2:50][O:128][C@H:89]5[C@H:65]([N:97]=[C:52]([CH3:4])[OH:107])[C@@H:75]([OH:119])[C@H:69]([OH:113])[C@@H:57]([CH2:43][OH:101])[O:130]5)[O:136]4)[C@H:71]([OH:115])[C@@H:59]([CH2:45][OH:103])[O:131]3)[C@@H:73]([OH:117])[C@@H:61]([CH2:47][OH:105])[O:133]2)[C@@H:62]([CH2:48][OH:106])[O:135]1)[C@@H:56](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:110])[OH:111] |
|