| Properties | Image |
|---|
| MNX_ID | MNXM28521 |
 |
| reference | lipidmapsM:LMSP0601DP04 |
| formula | C85H152N4O36 |
| global charge | 0 |
| mol weight | 1806.143 |
| InChIKey | OYTRFHGVJCDZMW-POECGAGXSA-N |
| InChI | InChI=1S/C85H152N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-60(102)89-51(52(99)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)47-114-81-70(109)69(108)73(58(45-94)118-81)120-82-71(110)77(67(106)57(44-93)117-82)123-80-63(88-50(5)98)75(66(105)56(43-92)116-80)122-83-72(111)78(74(59(46-95)119-83)121-79-62(87-49(4)97)68(107)65(104)55(42-91)115-79)125-85(84(112)113)40-53(100)61(86-48(3)96)76(124-85)64(103)54(101)41-90/h36,38,51-59,61-83,90-95,99-101,103-111H,6-35,37,39-47H2,1-5H3,(H,86,96)(H,87,97)(H,88,98)(H,89,102)(H,112,113)/b38-36+/t51-,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-/m0/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](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=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)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C85H152N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-60(102)89-51(52(99)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)47-114-81-70(109)69(108)73(58(45-94)118-81)120-82-71(110)77(67(106)57(44-93)117-82)123-80-63(88-50(5)98)75(66(105)56(43-92)116-80)122-83-72(111)78(74(59(46-95)119-83)121-79-62(87-49(4)97)68(107)65(104)55(42-91)115-79)125-85(84(112)113)40-53(100)61(86-48(3)96)76(124-85)64(103)54(101)41-90/h36,38,51-59,61-83,90-95,99-101,103-111H,6-35,37,39-47H2,1-5H3,(H,86,96)(H,87,97)(H,88,98)(H,89,102)(H,112,113)/b38-36+/t51-,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-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][C:60](=[N:89][C@@H:51]([CH2:47][O:114][C@H:81]1[C@H:70]([OH:109])[C@@H:69]([OH:108])[C@H:73]([O:120][C@H:82]2[C@H:71]([OH:110])[C@@H:77]([O:123][C@H:80]3[C@H:63]([N:88]=[C:50]([CH3:5])[OH:98])[C@@H:75]([O:122][C@H:83]4[C@H:72]([OH:111])[C@@H:78]([O:125][C@:85]5([C:84](=[O:112])[OH:113])[CH2:40][C@H:53]([OH:100])[C@@H:61]([N:86]=[C:48]([CH3:3])[OH:96])[C@H:76]([C@@H:64]([C@@H:54]([CH2:41][OH:90])[OH:101])[OH:103])[O:124]5)[C@@H:74]([O:121][C@H:79]5[C@H:62]([N:87]=[C:49]([CH3:4])[OH:97])[C@@H:68]([OH:107])[C@@H:65]([OH:104])[C@@H:55]([CH2:42][OH:91])[O:115]5)[C@@H:59]([CH2:46][OH:95])[O:119]4)[C@H:66]([OH:105])[C@@H:56]([CH2:43][OH:92])[O:116]3)[C@@H:67]([OH:106])[C@@H:57]([CH2:44][OH:93])[O:117]2)[C@@H:58]([CH2:45][OH:94])[O:118]1)[C@@H:52](/[CH:38]=[CH:36]/[CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:99])[OH:102] |
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