| Properties | Image |
|---|
| MNX_ID | MNXM27012 |
 |
| reference | lipidmapsM:LMSP0601BT05 |
| formula | C93H166N4O40 |
| global charge | 0 |
| mol weight | 1980.339 |
| InChIKey | BQNCDBPRHMROHJ-QQKWZYLJSA-N |
| InChI | InChI=1S/C93H166N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(110)97-55(56(107)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-124-88-76(119)74(117)79(62(48-102)129-88)131-91-78(121)85(137-93(92(122)123)43-57(108)65(94-52(4)104)83(136-93)69(112)58(109)44-98)80(63(49-103)130-91)132-86-66(95-53(5)105)82(71(114)59(45-99)126-86)134-90-77(120)84(72(115)61(47-101)128-90)135-87-67(96-54(6)106)81(70(113)60(46-100)127-87)133-89-75(118)73(116)68(111)51(3)125-89/h39,41,51,55-63,65-91,98-103,107-109,111-121H,7-38,40,42-50H2,1-6H3,(H,94,104)(H,95,105)(H,96,106)(H,97,110)(H,122,123)/b41-39+/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+,93+/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@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C93H166N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(110)97-55(56(107)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-124-88-76(119)74(117)79(62(48-102)129-88)131-91-78(121)85(137-93(92(122)123)43-57(108)65(94-52(4)104)83(136-93)69(112)58(109)44-98)80(63(49-103)130-91)132-86-66(95-53(5)105)82(71(114)59(45-99)126-86)134-90-77(120)84(72(115)61(47-101)128-90)135-87-67(96-54(6)106)81(70(113)60(46-100)127-87)133-89-75(118)73(116)68(111)51(3)125-89/h39,41,51,55-63,65-91,98-103,107-109,111-121H,7-38,40,42-50H2,1-6H3,(H,94,104)(H,95,105)(H,96,106)(H,97,110)(H,122,123)/b41-39+/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+,93+/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][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:64](=[N:97][C@@H:55]([CH2:50][O:124][C@H:88]1[C@H:76]([OH:119])[C@@H:74]([OH:117])[C@H:79]([O:131][C@H:91]2[C@H:78]([OH:121])[C@@H:85]([O:137][C@:93]3([C:92](=[O:122])[OH:123])[CH2:43][C@H:57]([OH:108])[C@@H:65]([N:94]=[C:52]([CH3:4])[OH:104])[C@H:83]([C@@H:69]([C@@H:58]([CH2:44][OH:98])[OH:109])[OH:112])[O:136]3)[C@@H:80]([O:132][C@H:86]3[C@H:66]([N:95]=[C:53]([CH3:5])[OH:105])[C@@H:82]([O:134][C@H:90]4[C@H:77]([OH:120])[C@@H:84]([O:135][C@H:87]5[C@H:67]([N:96]=[C:54]([CH3:6])[OH:106])[C@@H:81]([O:133][C@@H:89]6[C@@H:75]([OH:118])[C@H:73]([OH:116])[C@H:68]([OH:111])[C@@H:51]([CH3:3])[O:125]6)[C@H:70]([OH:113])[C@@H:60]([CH2:46][OH:100])[O:127]5)[C@@H:72]([OH:115])[C@@H:61]([CH2:47][OH:101])[O:128]4)[C@@H:71]([OH:114])[C@@H:59]([CH2:45][OH:99])[O:126]3)[C@@H:63]([CH2:49][OH:103])[O:130]2)[C@@H:62]([CH2:48][OH:102])[O:129]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:107])[OH:110] |
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