| Properties | Image |
|---|
| MNX_ID | MNXM27791 |
 |
| reference | lipidmapsM:LMSP0505BH01 |
| formula | C88H156N4O42 |
| global charge | 0 |
| mol weight | 1942.202 |
| InChIKey | ZMPACVFZIHOPSD-CRRVBLKXSA-N |
| InChI | InChI=1S/C88H156N4O42/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-48(103)47(92-56(104)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-119-84-70(115)68(113)75(54(40-98)127-84)129-87-71(116)78(62(107)50(36-94)123-87)133-82-58(90-45(5)101)66(111)74(53(39-97)125-82)128-86-72(117)80(64(109)51(37-95)122-86)134-83-59(91-46(6)102)77(131-85-69(114)67(112)60(105)43(3)120-85)76(55(41-99)126-83)130-88-73(118)79(63(108)52(38-96)124-88)132-81-57(89-44(4)100)65(110)61(106)49(35-93)121-81/h31,33,43,47-55,57-88,93-99,103,105-118H,7-30,32,34-42H2,1-6H3,(H,89,100)(H,90,101)(H,91,102)(H,92,104)/b33-31+/t43-,47+,48-,49-,50-,51-,52-,53-,54-,55-,57-,58-,59-,60-,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+/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](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](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C88H156N4O42/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-48(103)47(92-56(104)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-119-84-70(115)68(113)75(54(40-98)127-84)129-87-71(116)78(62(107)50(36-94)123-87)133-82-58(90-45(5)101)66(111)74(53(39-97)125-82)128-86-72(117)80(64(109)51(37-95)122-86)134-83-59(91-46(6)102)77(131-85-69(114)67(112)60(105)43(3)120-85)76(55(41-99)126-83)130-88-73(118)79(63(108)52(38-96)124-88)132-81-57(89-44(4)100)65(110)61(106)49(35-93)121-81/h31,33,43,47-55,57-88,93-99,103,105-118H,7-30,32,34-42H2,1-6H3,(H,89,100)(H,90,101)(H,91,102)(H,92,104)/b33-31+/t43-,47+,48-,49-,50-,51-,52-,53-,54-,55-,57-,58-,59-,60-,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+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:25][CH2:27][CH2:29]/[CH:31]=[CH:33]/[C@H:48]([C@H:47]([CH2:42][O:119][C@H:84]1[C@H:70]([OH:115])[C@@H:68]([OH:113])[C@H:75]([O:129][C@H:87]2[C@H:71]([OH:116])[C@@H:78]([O:133][C@H:82]3[C@H:58]([N:90]=[C:45]([CH3:5])[OH:101])[C@@H:66]([OH:111])[C@H:74]([O:128][C@H:86]4[C@H:72]([OH:117])[C@@H:80]([O:134][C@H:83]5[C@H:59]([N:91]=[C:46]([CH3:6])[OH:102])[C@@H:77]([O:131][C@@H:85]6[C@@H:69]([OH:114])[C@H:67]([OH:112])[C@H:60]([OH:105])[C@@H:43]([CH3:3])[O:120]6)[C@H:76]([O:130][C@H:88]6[C@H:73]([OH:118])[C@@H:79]([O:132][C@H:81]7[C@H:57]([N:89]=[C:44]([CH3:4])[OH:100])[C@@H:65]([OH:110])[C@H:61]([OH:106])[C@@H:49]([CH2:35][OH:93])[O:121]7)[C@@H:63]([OH:108])[C@@H:52]([CH2:38][OH:96])[O:124]6)[C@@H:55]([CH2:41][OH:99])[O:126]5)[C@@H:64]([OH:109])[C@@H:51]([CH2:37][OH:95])[O:122]4)[C@@H:53]([CH2:39][OH:97])[O:125]3)[C@@H:62]([OH:107])[C@@H:50]([CH2:36][OH:94])[O:123]2)[C@@H:54]([CH2:40][OH:98])[O:127]1)[N:92]=[C:56]([CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:104])[OH:103] |
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