| Properties | Image |
|---|
| MNX_ID | MNXM24048 |
 |
| reference | lipidmapsM:LMSP0502BI03 |
| formula | C84H151N3O37 |
| global charge | 0 |
| mol weight | 1795.116 |
| InChIKey | XRYZQZKOEBGQNC-DFAAKPSYSA-N |
| InChI | InChI=1S/C84H151N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(96)87-48(49(95)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)43-111-81-69(107)66(104)72(52(40-90)117-81)121-83-70(108)67(105)73(53(41-91)118-83)122-84-71(109)76(62(100)51(39-89)115-84)124-80-57(85-46(4)93)63(101)61(99)55(119-80)44-112-79-58(86-47(5)94)75(120-77-65(103)59(97)45(3)113-78(77)110)74(54(42-92)116-79)123-82-68(106)64(102)60(98)50(38-88)114-82/h34,36,45,48-55,57-84,88-92,95,97-110H,6-33,35,37-44H2,1-5H3,(H,85,93)(H,86,94)(H,87,96)/b36-34+/t45-,48-,49+,50+,51+,52+,53+,54+,55+,57+,58+,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+/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]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O[C@H]6[C@H](O)[C@H](O)[C@H](C)O[C@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C84H151N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(96)87-48(49(95)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)43-111-81-69(107)66(104)72(52(40-90)117-81)121-83-70(108)67(105)73(53(41-91)118-83)122-84-71(109)76(62(100)51(39-89)115-84)124-80-57(85-46(4)93)63(101)61(99)55(119-80)44-112-79-58(86-47(5)94)75(120-77-65(103)59(97)45(3)113-78(77)110)74(54(42-92)116-79)123-82-68(106)64(102)60(98)50(38-88)114-82/h34,36,45,48-55,57-84,88-92,95,97-110H,6-33,35,37-44H2,1-5H3,(H,85,93)(H,86,94)(H,87,96)/b36-34+/t45-,48-,49+,50+,51+,52+,53+,54+,55+,57+,58+,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+/m0/s1 |
 |
| 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][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][C:56](=[N:87][C@@H:48]([CH2:43][O:111][C@H:81]1[C@H:69]([OH:107])[C@@H:66]([OH:104])[C@H:72]([O:121][C@H:83]2[C@H:70]([OH:108])[C@@H:67]([OH:105])[C@@H:73]([O:122][C@@H:84]3[C@H:71]([OH:109])[C@@H:76]([O:124][C@H:80]4[C@H:57]([N:85]=[C:46]([CH3:4])[OH:93])[C@@H:63]([OH:101])[C@@H:61]([OH:99])[C@@H:55]([CH2:44][O:112][C@H:79]5[C@H:58]([N:86]=[C:47]([CH3:5])[OH:94])[C@@H:75]([O:120][C@H:77]6[C@H:65]([OH:103])[C@H:59]([OH:97])[C@H:45]([CH3:3])[O:113][C@H:78]6[OH:110])[C@H:74]([O:123][C@H:82]6[C@H:68]([OH:106])[C@@H:64]([OH:102])[C@@H:60]([OH:98])[C@@H:50]([CH2:38][OH:88])[O:114]6)[C@@H:54]([CH2:42][OH:92])[O:116]5)[O:119]4)[C@@H:62]([OH:100])[C@@H:51]([CH2:39][OH:89])[O:115]3)[C@@H:53]([CH2:41][OH:91])[O:118]2)[C@@H:52]([CH2:40][OH:90])[O:117]1)[C@@H:49](/[CH:36]=[CH:34]/[CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:95])[OH:96] |
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