| Properties | Image |
|---|
| MNX_ID | MNXM29398 |
 |
| reference | lipidmapsM:LMSP0601DM02 |
| formula | C87H154N4O40 |
| global charge | 0 |
| mol weight | 1896.177 |
| InChIKey | WGTHGCQGBTYEQF-OVXNFEBBSA-N |
| InChI | InChI=1S/C87H154N4O40/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-58(103)91-49(50(100)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)43-118-82-71(113)69(111)74(55(41-95)124-82)126-84-72(114)78(66(108)57(125-84)44-119-80-60(89-47(5)98)67(109)64(106)53(39-93)121-80)129-81-61(90-48(6)99)77(75(56(42-96)123-81)127-83-70(112)68(110)62(104)45(3)120-83)128-85-73(115)79(65(107)54(40-94)122-85)131-87(86(116)117)37-51(101)59(88-46(4)97)76(130-87)63(105)52(102)38-92/h33,35,45,49-57,59-85,92-96,100-102,104-115H,7-32,34,36-44H2,1-6H3,(H,88,97)(H,89,98)(H,90,99)(H,91,103)(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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3NC(C)=O)[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(103)91-49(50(100)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)43-118-82-71(113)69(111)74(55(41-95)124-82)126-84-72(114)78(66(108)57(125-84)44-119-80-60(89-47(5)98)67(109)64(106)53(39-93)121-80)129-81-61(90-48(6)99)77(75(56(42-96)123-81)127-83-70(112)68(110)62(104)45(3)120-83)128-85-73(115)79(65(107)54(40-94)122-85)131-87(86(116)117)37-51(101)59(88-46(4)97)76(130-87)63(105)52(102)38-92/h33,35,45,49-57,59-85,92-96,100-102,104-115H,7-32,34,36-44H2,1-6H3,(H,88,97)(H,89,98)(H,90,99)(H,91,103)(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]([CH2:43][O:118][C@H:82]1[C@H:71]([OH:113])[C@@H:69]([OH:111])[C@H:74]([O:126][C@H:84]2[C@H:72]([OH:114])[C@@H:78]([O:129][C@H:81]3[C@H:61]([N:90]=[C:48]([CH3:6])[OH:99])[C@@H:77]([O:128][C@H:85]4[C@H:73]([OH:115])[C@@H:79]([O:131][C@:87]5([C:86](=[O:116])[OH:117])[CH2:37][C@H:51]([OH:101])[C@@H:59]([N:88]=[C:46]([CH3:4])[OH:97])[C@H:76]([C@@H:63]([C@@H:52]([CH2:38][OH:92])[OH:102])[OH:105])[O:130]5)[C@@H:65]([OH:107])[C@@H:54]([CH2:40][OH:94])[O:122]4)[C@H:75]([O:127][C@@H:83]4[C@@H:70]([OH:112])[C@H:68]([OH:110])[C@H:62]([OH:104])[C@@H:45]([CH3:3])[O:120]4)[C@@H:56]([CH2:42][OH:96])[O:123]3)[C@@H:66]([OH:108])[C@@H:57]([CH2:44][O:119][C@H:80]3[C@H:60]([N:89]=[C:47]([CH3:5])[OH:98])[C@@H:67]([OH:109])[C@H:64]([OH:106])[C@@H:53]([CH2:39][OH:93])[O:121]3)[O:125]2)[C@@H:55]([CH2:41][OH:95])[O:124]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:100])[OH:103] |
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