| Properties | Image |
|---|
| MNX_ID | MNXM28278 |
 |
| reference | lipidmapsM:LMSP0502AH04 |
| formula | C92H165N3O42 |
| global charge | 0 |
| mol weight | 1985.311 |
| InChIKey | ORESGZDXPZMTRL-IESPHPJPSA-N |
| InChI | InChI=1S/C92H165N3O42/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-60(105)95-51(52(104)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-122-87-76(119)71(114)79(56(43-99)129-87)132-91-77(120)72(115)80(57(44-100)130-91)133-92-78(121)84(66(109)55(42-98)127-92)137-86-61(93-49(4)102)82(135-90-75(118)70(113)65(108)54(41-97)126-90)67(110)59(131-86)47-123-85-62(94-50(5)103)83(136-88-73(116)68(111)63(106)48(3)124-88)81(58(45-101)128-85)134-89-74(117)69(112)64(107)53(40-96)125-89/h36,38,48,51-59,61-92,96-101,104,106-121H,6-35,37,39-47H2,1-5H3,(H,93,102)(H,94,103)(H,95,105)/b38-36+/t48-,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-,83-,84+,85-,86+,87-,88-,89+,90+,91+,92-/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]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]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C92H165N3O42/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-60(105)95-51(52(104)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-122-87-76(119)71(114)79(56(43-99)129-87)132-91-77(120)72(115)80(57(44-100)130-91)133-92-78(121)84(66(109)55(42-98)127-92)137-86-61(93-49(4)102)82(135-90-75(118)70(113)65(108)54(41-97)126-90)67(110)59(131-86)47-123-85-62(94-50(5)103)83(136-88-73(116)68(111)63(106)48(3)124-88)81(58(45-101)128-85)134-89-74(117)69(112)64(107)53(40-96)125-89/h36,38,48,51-59,61-92,96-101,104,106-121H,6-35,37,39-47H2,1-5H3,(H,93,102)(H,94,103)(H,95,105)/b38-36+/t48-,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-,83-,84+,85-,86+,87-,88-,89+,90+,91+,92-/m1/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][CH2:24][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][C:60](=[N:95][C@@H:51]([CH2:46][O:122][C@H:87]1[C@H:76]([OH:119])[C@@H:71]([OH:114])[C@H:79]([O:132][C@H:91]2[C@H:77]([OH:120])[C@@H:72]([OH:115])[C@@H:80]([O:133][C@@H:92]3[C@H:78]([OH:121])[C@@H:84]([O:137][C@H:86]4[C@H:61]([N:93]=[C:49]([CH3:4])[OH:102])[C@@H:82]([O:135][C@H:90]5[C@H:75]([OH:118])[C@@H:70]([OH:113])[C@@H:65]([OH:108])[C@@H:54]([CH2:41][OH:97])[O:126]5)[C@@H:67]([OH:110])[C@@H:59]([CH2:47][O:123][C@H:85]5[C@H:62]([N:94]=[C:50]([CH3:5])[OH:103])[C@@H:83]([O:136][C@@H:88]6[C@@H:73]([OH:116])[C@H:68]([OH:111])[C@H:63]([OH:106])[C@@H:48]([CH3:3])[O:124]6)[C@H:81]([O:134][C@H:89]6[C@H:74]([OH:117])[C@@H:69]([OH:112])[C@@H:64]([OH:107])[C@@H:53]([CH2:40][OH:96])[O:125]6)[C@@H:58]([CH2:45][OH:101])[O:128]5)[O:131]4)[C@@H:66]([OH:109])[C@@H:55]([CH2:42][OH:98])[O:127]3)[C@@H:57]([CH2:44][OH:100])[O:130]2)[C@@H:56]([CH2:43][OH:99])[O:129]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:104])[OH:105] |
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