| Properties | Image |
|---|
| MNX_ID | MNXM26474 |
 |
| reference | lipidmapsM:LMSP0601BD07 |
| formula | C85H151N3O35 |
| global charge | 0 |
| mol weight | 1775.129 |
| InChIKey | AMHXCGACANXTBI-KFHITHFASA-N |
| InChI | InChI=1S/C85H151N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(99)88-52(53(96)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-112-80-71(108)69(106)73(58(46-92)116-80)118-82-72(109)77(123-85(84(110)111)42-54(97)61(86-50(4)94)76(122-85)64(101)55(98)43-89)74(59(47-93)117-82)119-79-62(87-51(5)95)75(66(103)57(45-91)114-79)120-83-78(68(105)65(102)56(44-90)115-83)121-81-70(107)67(104)63(100)49(3)113-81/h20-21,38,40,49,52-59,61-83,89-93,96-98,100-109H,6-19,22-37,39,41-48H2,1-5H3,(H,86,94)(H,87,95)(H,88,99)(H,110,111)/b21-20-,40-38+/t49-,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+,85+/m1/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[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]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](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)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C85H151N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(99)88-52(53(96)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-112-80-71(108)69(106)73(58(46-92)116-80)118-82-72(109)77(123-85(84(110)111)42-54(97)61(86-50(4)94)76(122-85)64(101)55(98)43-89)74(59(47-93)117-82)119-79-62(87-51(5)95)75(66(103)57(45-91)114-79)120-83-78(68(105)65(102)56(44-90)115-83)121-81-70(107)67(104)63(100)49(3)113-81/h20-21,38,40,49,52-59,61-83,89-93,96-98,100-109H,6-19,22-37,39,41-48H2,1-5H3,(H,86,94)(H,87,95)(H,88,99)(H,110,111)/b21-20-,40-38+/t49-,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+,85+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18]/[CH:20]=[CH:21]\[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][C:60](=[N:88][C@@H:52]([CH2:48][O:112][C@H:80]1[C@H:71]([OH:108])[C@@H:69]([OH:106])[C@H:73]([O:118][C@H:82]2[C@H:72]([OH:109])[C@@H:77]([O:123][C@:85]3([C:84](=[O:110])[OH:111])[CH2:42][C@H:54]([OH:97])[C@@H:61]([N:86]=[C:50]([CH3:4])[OH:94])[C@H:76]([C@@H:64]([C@@H:55]([CH2:43][OH:89])[OH:98])[OH:101])[O:122]3)[C@@H:74]([O:119][C@H:79]3[C@H:62]([N:87]=[C:51]([CH3:5])[OH:95])[C@@H:75]([O:120][C@H:83]4[C@H:78]([O:121][C@@H:81]5[C@@H:70]([OH:107])[C@H:67]([OH:104])[C@H:63]([OH:100])[C@@H:49]([CH3:3])[O:113]5)[C@@H:68]([OH:105])[C@@H:65]([OH:102])[C@@H:56]([CH2:44][OH:90])[O:115]4)[C@@H:66]([OH:103])[C@@H:57]([CH2:45][OH:91])[O:114]3)[C@@H:59]([CH2:47][OH:93])[O:117]2)[C@@H:58]([CH2:46][OH:92])[O:116]1)[C@@H:53](/[CH:40]=[CH:38]/[CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:96])[OH:99] |
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