| Properties | Image |
|---|
| MNX_ID | MNXM28849 |
 |
| reference | lipidmapsM:LMSP0505AQ03 |
| formula | C92H164N4O42 |
| global charge | 0 |
| mol weight | 1998.31 |
| InChIKey | WYOMLANWRORDNT-ADHJITAESA-N |
| InChI | InChI=1S/C92H164N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-60(108)96-51(52(107)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-123-88-75(120)73(118)80(59(45-103)131-88)133-91-77(122)82(67(112)55(41-99)127-91)136-86-62(94-49(5)105)70(115)78(57(43-101)129-86)132-90-76(121)81(66(111)54(40-98)126-90)135-87-63(95-50(6)106)71(116)79(58(44-102)130-87)134-92-84(138-89-74(119)72(117)64(109)47(3)124-89)83(68(113)56(42-100)128-92)137-85-61(93-48(4)104)69(114)65(110)53(39-97)125-85/h35,37,47,51-59,61-92,97-103,107,109-122H,7-34,36,38-46H2,1-6H3,(H,93,104)(H,94,105)(H,95,106)(H,96,108)/b37-35+/t47-,51+,52-,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,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+/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@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](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C92H164N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-60(108)96-51(52(107)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-123-88-75(120)73(118)80(59(45-103)131-88)133-91-77(122)82(67(112)55(41-99)127-91)136-86-62(94-49(5)105)70(115)78(57(43-101)129-86)132-90-76(121)81(66(111)54(40-98)126-90)135-87-63(95-50(6)106)71(116)79(58(44-102)130-87)134-92-84(138-89-74(119)72(117)64(109)47(3)124-89)83(68(113)56(42-100)128-92)137-85-61(93-48(4)104)69(114)65(110)53(39-97)125-85/h35,37,47,51-59,61-92,97-103,107,109-122H,7-34,36,38-46H2,1-6H3,(H,93,104)(H,94,105)(H,95,106)(H,96,108)/b37-35+/t47-,51+,52-,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,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+/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][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][C:60](=[N:96][C@@H:51]([CH2:46][O:123][C@H:88]1[C@H:75]([OH:120])[C@@H:73]([OH:118])[C@H:80]([O:133][C@H:91]2[C@H:77]([OH:122])[C@@H:82]([O:136][C@H:86]3[C@H:62]([N:94]=[C:49]([CH3:5])[OH:105])[C@@H:70]([OH:115])[C@H:78]([O:132][C@H:90]4[C@H:76]([OH:121])[C@@H:81]([O:135][C@H:87]5[C@H:63]([N:95]=[C:50]([CH3:6])[OH:106])[C@@H:71]([OH:116])[C@H:79]([O:134][C@H:92]6[C@H:84]([O:138][C@@H:89]7[C@@H:74]([OH:119])[C@H:72]([OH:117])[C@H:64]([OH:109])[C@@H:47]([CH3:3])[O:124]7)[C@@H:83]([O:137][C@@H:85]7[C@H:61]([N:93]=[C:48]([CH3:4])[OH:104])[C@@H:69]([OH:114])[C@@H:65]([OH:110])[C@@H:53]([CH2:39][OH:97])[O:125]7)[C@@H:68]([OH:113])[C@@H:56]([CH2:42][OH:100])[O:128]6)[C@@H:58]([CH2:44][OH:102])[O:130]5)[C@@H:66]([OH:111])[C@@H:54]([CH2:40][OH:98])[O:126]4)[C@@H:57]([CH2:43][OH:101])[O:129]3)[C@@H:67]([OH:112])[C@@H:55]([CH2:41][OH:99])[O:127]2)[C@@H:59]([CH2:45][OH:103])[O:131]1)[C@@H:52](/[CH:37]=[CH:35]/[CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:107])[OH:108] |
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