| Properties | Image |
|---|
| MNX_ID | MNXM28863 |
 |
| reference | lipidmapsM:LMSP0504BC02 |
| formula | C88H157N3O41 |
| global charge | 0 |
| mol weight | 1913.204 |
| InChIKey | RDIJINHQPYNOOM-LBBBRZSASA-N |
| InChI | InChI=1S/C88H157N3O41/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-56(101)91-48(49(100)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)43-117-83-71(114)67(110)74(53(40-95)125-83)126-87-72(115)79(62(105)51(38-93)121-87)131-82-58(90-47(6)99)78(75(54(41-96)123-82)127-84-68(111)64(107)59(102)44(3)118-84)130-88-73(116)80(63(106)52(39-94)122-88)132-81-57(89-46(5)98)77(129-85-69(112)65(108)60(103)45(4)119-85)76(55(42-97)124-81)128-86-70(113)66(109)61(104)50(37-92)120-86/h33,35,44-45,48-55,57-88,92-97,100,102-116H,7-32,34,36-43H2,1-6H3,(H,89,98)(H,90,99)(H,91,101)/b35-33+/t44-,45-,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-,85-,86+,87+,88+/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](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@@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]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[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/C88H157N3O41/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-56(101)91-48(49(100)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)43-117-83-71(114)67(110)74(53(40-95)125-83)126-87-72(115)79(62(105)51(38-93)121-87)131-82-58(90-47(6)99)78(75(54(41-96)123-82)127-84-68(111)64(107)59(102)44(3)118-84)130-88-73(116)80(63(106)52(39-94)122-88)132-81-57(89-46(5)98)77(129-85-69(112)65(108)60(103)45(4)119-85)76(55(42-97)124-81)128-86-70(113)66(109)61(104)50(37-92)120-86/h33,35,44-45,48-55,57-88,92-97,100,102-116H,7-32,34,36-43H2,1-6H3,(H,89,98)(H,90,99)(H,91,101)/b35-33+/t44-,45-,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-,85-,86+,87+,88+/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:56](=[N:91][C@@H:48]([CH2:43][O:117][C@H:83]1[C@H:71]([OH:114])[C@@H:67]([OH:110])[C@H:74]([O:126][C@H:87]2[C@H:72]([OH:115])[C@@H:79]([O:131][C@H:82]3[C@H:58]([N:90]=[C:47]([CH3:6])[OH:99])[C@@H:78]([O:130][C@H:88]4[C@H:73]([OH:116])[C@@H:80]([O:132][C@H:81]5[C@H:57]([N:89]=[C:46]([CH3:5])[OH:98])[C@@H:77]([O:129][C@@H:85]6[C@@H:69]([OH:112])[C@H:65]([OH:108])[C@H:60]([OH:103])[C@@H:45]([CH3:4])[O:119]6)[C@H:76]([O:128][C@H:86]6[C@H:70]([OH:113])[C@@H:66]([OH:109])[C@@H:61]([OH:104])[C@@H:50]([CH2:37][OH:92])[O:120]6)[C@@H:55]([CH2:42][OH:97])[O:124]5)[C@@H:63]([OH:106])[C@@H:52]([CH2:39][OH:94])[O:122]4)[C@H:75]([O:127][C@@H:84]4[C@@H:68]([OH:111])[C@H:64]([OH:107])[C@H:59]([OH:102])[C@@H:44]([CH3:3])[O:118]4)[C@@H:54]([CH2:41][OH:96])[O:123]3)[C@@H:62]([OH:105])[C@@H:51]([CH2:38][OH:93])[O:121]2)[C@@H:53]([CH2:40][OH:95])[O:125]1)[C@@H:49](/[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:101] |
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