| Properties | Image |
|---|
| MNX_ID | MNXM26460 |
 |
| reference | lipidmapsM:LMSP0505BA01 |
| formula | C92H163N3O45 |
| global charge | 0 |
| mol weight | 2031.292 |
| InChIKey | KIFWPDFRUJOUHG-XGVUXZFMSA-N |
| InChI | InChI=1S/C92H163N3O45/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-49(104)48(95-56(105)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)42-123-86-73(120)69(116)76(53(39-99)132-86)133-90-74(121)81(63(110)51(37-97)127-90)138-84-57(93-46(6)102)79(136-87-70(117)65(112)59(106)43(3)124-87)77(54(40-100)130-84)134-91-75(122)82(64(111)52(38-98)128-91)139-85-58(94-47(7)103)80(137-88-71(118)66(113)60(107)44(4)125-88)78(55(41-101)131-85)135-92-83(68(115)62(109)50(36-96)129-92)140-89-72(119)67(114)61(108)45(5)126-89/h32,34,43-45,48-55,57-92,96-101,104,106-122H,8-31,33,35-42H2,1-7H3,(H,93,102)(H,94,103)(H,95,105)/b34-32+/t43-,44-,45-,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-,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]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](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]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)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C92H163N3O45/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-49(104)48(95-56(105)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)42-123-86-73(120)69(116)76(53(39-99)132-86)133-90-74(121)81(63(110)51(37-97)127-90)138-84-57(93-46(6)102)79(136-87-70(117)65(112)59(106)43(3)124-87)77(54(40-100)130-84)134-91-75(122)82(64(111)52(38-98)128-91)139-85-58(94-47(7)103)80(137-88-71(118)66(113)60(107)44(4)125-88)78(55(41-101)131-85)135-92-83(68(115)62(109)50(36-96)129-92)140-89-72(119)67(114)61(108)45(5)126-89/h32,34,43-45,48-55,57-92,96-101,104,106-122H,8-31,33,35-42H2,1-7H3,(H,93,102)(H,94,103)(H,95,105)/b34-32+/t43-,44-,45-,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-,89-,90+,91+,92+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30]/[CH:32]=[CH:34]/[C@H:49]([C@H:48]([CH2:42][O:123][C@H:86]1[C@H:73]([OH:120])[C@@H:69]([OH:116])[C@H:76]([O:133][C@H:90]2[C@H:74]([OH:121])[C@@H:81]([O:138][C@H:84]3[C@H:57]([N:93]=[C:46]([CH3:6])[OH:102])[C@@H:79]([O:136][C@@H:87]4[C@@H:70]([OH:117])[C@H:65]([OH:112])[C@H:59]([OH:106])[C@@H:43]([CH3:3])[O:124]4)[C@H:77]([O:134][C@H:91]4[C@H:75]([OH:122])[C@@H:82]([O:139][C@H:85]5[C@H:58]([N:94]=[C:47]([CH3:7])[OH:103])[C@@H:80]([O:137][C@@H:88]6[C@@H:71]([OH:118])[C@H:66]([OH:113])[C@H:60]([OH:107])[C@@H:44]([CH3:4])[O:125]6)[C@H:78]([O:135][C@H:92]6[C@H:83]([O:140][C@@H:89]7[C@@H:72]([OH:119])[C@H:67]([OH:114])[C@H:61]([OH:108])[C@@H:45]([CH3:5])[O:126]7)[C@@H:68]([OH:115])[C@@H:62]([OH:109])[C@@H:50]([CH2:36][OH:96])[O:129]6)[C@@H:55]([CH2:41][OH:101])[O:131]5)[C@@H:64]([OH:111])[C@@H:52]([CH2:38][OH:98])[O:128]4)[C@@H:54]([CH2:40][OH:100])[O:130]3)[C@@H:63]([OH:110])[C@@H:51]([CH2:37][OH:97])[O:127]2)[C@@H:53]([CH2:39][OH:99])[O:132]1)[N:95]=[C:56]([CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:105])[OH:104] |
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