| Properties | Image |
|---|
| MNX_ID | MNXM24532 |
 |
| reference | lipidmapsM:LMSP0601CG03 |
| formula | C86H152N4O38 |
| global charge | 0 |
| mol weight | 1850.152 |
| InChIKey | XXGWBCIVUDQORC-MZVMLNTESA-N |
| InChI | InChI=1S/C86H152N4O38/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-60(103)89-51(52(99)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-118-81-72(112)70(110)74(58(44-94)121-81)123-82-73(113)78(75(59(45-95)122-82)124-80-63(68(108)66(106)56(42-92)120-80)90(50(6)98)79-71(111)69(109)64(104)47(3)119-79)128-86(84(116)117)40-54(101)62(88-49(5)97)77(127-86)67(107)57(43-93)125-85(83(114)115)39-53(100)61(87-48(4)96)76(126-85)65(105)55(102)41-91/h35,37,47,51-59,61-82,91-95,99-102,104-113H,7-34,36,38-46H2,1-6H3,(H,87,96)(H,88,97)(H,89,103)(H,114,115)(H,116,117)/b37-35+/t47-,51-,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-,85+,86-/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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N(C(C)=O)[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C86H152N4O38/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-60(103)89-51(52(99)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-118-81-72(112)70(110)74(58(44-94)121-81)123-82-73(113)78(75(59(45-95)122-82)124-80-63(68(108)66(106)56(42-92)120-80)90(50(6)98)79-71(111)69(109)64(104)47(3)119-79)128-86(84(116)117)40-54(101)62(88-49(5)97)77(127-86)67(107)57(43-93)125-85(83(114)115)39-53(100)61(87-48(4)96)76(126-85)65(105)55(102)41-91/h35,37,47,51-59,61-82,91-95,99-102,104-113H,7-34,36,38-46H2,1-6H3,(H,87,96)(H,88,97)(H,89,103)(H,114,115)(H,116,117)/b37-35+/t47-,51-,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-,85+,86-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:23][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][C:60](=[N:89][C@@H:51]([CH2:46][O:118][C@H:81]1[C@H:72]([OH:112])[C@@H:70]([OH:110])[C@H:74]([O:123][C@H:82]2[C@H:73]([OH:113])[C@@H:78]([O:128][C@:86]3([C:84](=[O:116])[OH:117])[CH2:40][C@H:54]([OH:101])[C@@H:62]([N:88]=[C:49]([CH3:5])[OH:97])[C@H:77]([C@@H:67]([C@@H:57]([CH2:43][OH:93])[O:125][C@:85]4([C:83](=[O:114])[OH:115])[CH2:39][C@H:53]([OH:100])[C@@H:61]([N:87]=[C:48]([CH3:4])[OH:96])[C@H:76]([C@@H:65]([C@@H:55]([CH2:41][OH:91])[OH:102])[OH:105])[O:126]4)[OH:107])[O:127]3)[C@@H:75]([O:124][C@H:80]3[C@H:63]([N:90]([C:50]([CH3:6])=[O:98])[C@@H:79]4[C@@H:71]([OH:111])[C@H:69]([OH:109])[C@H:64]([OH:104])[C@H:47]([CH3:3])[O:119]4)[C@@H:68]([OH:108])[C@@H:66]([OH:106])[C@@H:56]([CH2:42][OH:92])[O:120]3)[C@@H:59]([CH2:45][OH:95])[O:122]2)[C@@H:58]([CH2:44][OH:94])[O:121]1)[C@@H:52](/[CH:37]=[CH:35]/[CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:99])[OH:103] |
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