| Properties | Image |
|---|
| MNX_ID | MNXM26679 |
 |
| reference | lipidmapsM:LMSP0601CZ02 |
| formula | C87H154N4O40 |
| global charge | 0 |
| mol weight | 1896.177 |
| InChIKey | PKILAPLLFZSTSL-OIGTVBLVSA-N |
| InChI | InChI=1S/C87H154N4O40/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-58(104)91-49(50(101)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-118-82-70(113)68(111)73(56(42-96)123-82)125-85-72(115)79(131-87(86(116)117)37-51(102)59(88-46(4)98)77(130-87)63(106)52(103)38-92)74(57(43-97)124-85)126-80-60(89-47(5)99)76(65(108)53(39-93)120-80)128-84-71(114)78(66(109)55(41-95)122-84)129-81-61(90-48(6)100)75(64(107)54(40-94)121-81)127-83-69(112)67(110)62(105)45(3)119-83/h33,35,45,49-57,59-85,92-97,101-103,105-115H,7-32,34,36-44H2,1-6H3,(H,88,98)(H,89,99)(H,90,100)(H,91,104)(H,116,117)/b35-33+/t45-,49+,50-,51+,52-,53-,54-,55-,56-,57-,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+,87+/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)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C87H154N4O40/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-58(104)91-49(50(101)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-118-82-70(113)68(111)73(56(42-96)123-82)125-85-72(115)79(131-87(86(116)117)37-51(102)59(88-46(4)98)77(130-87)63(106)52(103)38-92)74(57(43-97)124-85)126-80-60(89-47(5)99)76(65(108)53(39-93)120-80)128-84-71(114)78(66(109)55(41-95)122-84)129-81-61(90-48(6)100)75(64(107)54(40-94)121-81)127-83-69(112)67(110)62(105)45(3)119-83/h33,35,45,49-57,59-85,92-97,101-103,105-115H,7-32,34,36-44H2,1-6H3,(H,88,98)(H,89,99)(H,90,100)(H,91,104)(H,116,117)/b35-33+/t45-,49+,50-,51+,52-,53-,54-,55-,56-,57-,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+,87+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][C:58](=[N:91][C@@H:49]([CH2:44][O:118][C@H:82]1[C@H:70]([OH:113])[C@@H:68]([OH:111])[C@H:73]([O:125][C@H:85]2[C@H:72]([OH:115])[C@@H:79]([O:131][C@:87]3([C:86](=[O:116])[OH:117])[CH2:37][C@H:51]([OH:102])[C@@H:59]([N:88]=[C:46]([CH3:4])[OH:98])[C@H:77]([C@@H:63]([C@@H:52]([CH2:38][OH:92])[OH:103])[OH:106])[O:130]3)[C@@H:74]([O:126][C@H:80]3[C@H:60]([N:89]=[C:47]([CH3:5])[OH:99])[C@@H:76]([O:128][C@H:84]4[C@H:71]([OH:114])[C@@H:78]([O:129][C@H:81]5[C@H:61]([N:90]=[C:48]([CH3:6])[OH:100])[C@@H:75]([O:127][C@@H:83]6[C@@H:69]([OH:112])[C@H:67]([OH:110])[C@H:62]([OH:105])[C@@H:45]([CH3:3])[O:119]6)[C@@H:64]([OH:107])[C@@H:54]([CH2:40][OH:94])[O:121]5)[C@@H:66]([OH:109])[C@@H:55]([CH2:41][OH:95])[O:122]4)[C@@H:65]([OH:108])[C@@H:53]([CH2:39][OH:93])[O:120]3)[C@@H:57]([CH2:43][OH:97])[O:124]2)[C@@H:56]([CH2:42][OH:96])[O:123]1)[C@@H:50](/[CH:35]=[CH:33]/[CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:101])[OH:104] |
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