| Properties | Image |
|---|
| MNX_ID | MNXM27293 |
 |
| reference | lipidmapsM:LMSP0601EX04 |
| formula | C97H172N4O45 |
| global charge | 0 |
| mol weight | 2114.426 |
| InChIKey | CPJMXCHALVRWJD-HGUIFRRQSA-N |
| InChI | InChI=1S/C97H172N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(114)101-54(55(111)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-131-91-79(126)76(123)83(61(46-106)138-91)141-94-80(127)88(72(119)58(43-103)134-94)145-90-67(100-53(6)110)86(143-92-77(124)74(121)68(115)50(3)133-92)84(62(47-107)137-90)142-95-81(128)87(71(118)59(44-104)135-95)144-89-66(99-52(5)109)73(120)82(60(45-105)136-89)140-93-78(125)75(122)70(117)63(139-93)49-132-97(96(129)130)41-56(112)65(98-51(4)108)85(146-97)69(116)57(113)42-102/h37,39,50,54-63,65-95,102-107,111-113,115-128H,7-36,38,40-49H2,1-6H3,(H,98,108)(H,99,109)(H,100,110)(H,101,114)(H,129,130)/b39-37+/t50-,54+,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+,97-/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]6O[C@H](CO[C@]7(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C97H172N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(114)101-54(55(111)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-131-91-79(126)76(123)83(61(46-106)138-91)141-94-80(127)88(72(119)58(43-103)134-94)145-90-67(100-53(6)110)86(143-92-77(124)74(121)68(115)50(3)133-92)84(62(47-107)137-90)142-95-81(128)87(71(118)59(44-104)135-95)144-89-66(99-52(5)109)73(120)82(60(45-105)136-89)140-93-78(125)75(122)70(117)63(139-93)49-132-97(96(129)130)41-56(112)65(98-51(4)108)85(146-97)69(116)57(113)42-102/h37,39,50,54-63,65-95,102-107,111-113,115-128H,7-36,38,40-49H2,1-6H3,(H,98,108)(H,99,109)(H,100,110)(H,101,114)(H,129,130)/b39-37+/t50-,54+,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+,97-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][C:64](=[N:101][C@@H:54]([CH2:48][O:131][C@H:91]1[C@H:79]([OH:126])[C@@H:76]([OH:123])[C@H:83]([O:141][C@H:94]2[C@H:80]([OH:127])[C@@H:88]([O:145][C@H:90]3[C@H:67]([N:100]=[C:53]([CH3:6])[OH:110])[C@@H:86]([O:143][C@@H:92]4[C@@H:77]([OH:124])[C@H:74]([OH:121])[C@H:68]([OH:115])[C@@H:50]([CH3:3])[O:133]4)[C@H:84]([O:142][C@H:95]4[C@H:81]([OH:128])[C@@H:87]([O:144][C@H:89]5[C@H:66]([N:99]=[C:52]([CH3:5])[OH:109])[C@@H:73]([OH:120])[C@H:82]([O:140][C@H:93]6[C@H:78]([OH:125])[C@@H:75]([OH:122])[C@@H:70]([OH:117])[C@@H:63]([CH2:49][O:132][C@:97]7([C:96](=[O:129])[OH:130])[CH2:41][C@H:56]([OH:112])[C@@H:65]([N:98]=[C:51]([CH3:4])[OH:108])[C@H:85]([C@@H:69]([C@@H:57]([CH2:42][OH:102])[OH:113])[OH:116])[O:146]7)[O:139]6)[C@@H:60]([CH2:45][OH:105])[O:136]5)[C@@H:71]([OH:118])[C@@H:59]([CH2:44][OH:104])[O:135]4)[C@@H:62]([CH2:47][OH:107])[O:137]3)[C@@H:72]([OH:119])[C@@H:58]([CH2:43][OH:103])[O:134]2)[C@@H:61]([CH2:46][OH:106])[O:138]1)[C@@H:55](/[CH:39]=[CH:37]/[CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:111])[OH:114] |
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