| Properties | Image |
|---|
| MNX_ID | MNXM26973 |
 |
| reference | lipidmapsM:LMSP0504AP07 |
| formula | C96H170N4O42 |
| global charge | 0 |
| mol weight | 2052.402 |
| InChIKey | WJOJBYSDBLXTFH-WHRUHOEISA-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(112)100-55(56(111)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-127-92-79(124)77(122)82(63(49-107)135-92)136-94-80(125)85(72(117)60(46-104)132-94)139-90-66(98-53(5)109)83(70(115)58(44-102)130-90)137-95-81(126)86(73(118)61(47-105)133-95)140-91-67(99-54(6)110)84(71(116)59(45-103)131-91)138-96-88(142-93-78(123)76(121)68(113)51(3)128-93)87(74(119)62(48-106)134-96)141-89-65(97-52(4)108)75(120)69(114)57(43-101)129-89/h21-22,39,41,51,55-63,65-96,101-107,111,113-126H,7-20,23-38,40,42-50H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,112)/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](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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=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(112)100-55(56(111)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-127-92-79(124)77(122)82(63(49-107)135-92)136-94-80(125)85(72(117)60(46-104)132-94)139-90-66(98-53(5)109)83(70(115)58(44-102)130-90)137-95-81(126)86(73(118)61(47-105)133-95)140-91-67(99-54(6)110)84(71(116)59(45-103)131-91)138-96-88(142-93-78(123)76(121)68(113)51(3)128-93)87(74(119)62(48-106)134-96)141-89-65(97-52(4)108)75(120)69(114)57(43-101)129-89/h21-22,39,41,51,55-63,65-96,101-107,111,113-126H,7-20,23-38,40,42-50H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,112)/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]([CH2:50][O:127][C@H:92]1[C@H:79]([OH:124])[C@@H:77]([OH:122])[C@H:82]([O:136][C@H:94]2[C@H:80]([OH:125])[C@@H:85]([O:139][C@H:90]3[C@H:66]([N:98]=[C:53]([CH3:5])[OH:109])[C@@H:83]([O:137][C@H:95]4[C@H:81]([OH:126])[C@@H:86]([O:140][C@H:91]5[C@H:67]([N:99]=[C:54]([CH3:6])[OH:110])[C@@H:84]([O:138][C@H:96]6[C@H:88]([O:142][C@@H:93]7[C@@H:78]([OH:123])[C@H:76]([OH:121])[C@H:68]([OH:113])[C@@H:51]([CH3:3])[O:128]7)[C@@H:87]([O:141][C@@H:89]7[C@H:65]([N:97]=[C:52]([CH3:4])[OH:108])[C@@H:75]([OH:120])[C@@H:69]([OH:114])[C@@H:57]([CH2:43][OH:101])[O:129]7)[C@@H:74]([OH:119])[C@@H:62]([CH2:48][OH:106])[O:134]6)[C@H:71]([OH:116])[C@@H:59]([CH2:45][OH:103])[O:131]5)[C@@H:73]([OH:118])[C@@H:61]([CH2:47][OH:105])[O:133]4)[C@H:70]([OH:115])[C@@H:58]([CH2:44][OH:102])[O:130]3)[C@@H:72]([OH:117])[C@@H:60]([CH2:46][OH:104])[O:132]2)[C@@H:63]([CH2:49][OH:107])[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:111])[OH:112] |
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