| Properties | Image |
|---|
| MNX_ID | MNXM27193 |
 |
| reference | lipidmapsM:LMSP0601EA03 |
| formula | C92H162N4O43 |
| global charge | 0 |
| mol weight | 2012.293 |
| InChIKey | CBAWEISDLIDDDE-YKHUIUFJSA-N |
| InChI | InChI=1S/C92H162N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(110)96-52(53(105)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-126-85-74(119)72(117)77(60(45-101)131-85)133-87-75(120)82(69(114)58(43-99)129-87)136-84-65(95-51(6)104)81(135-88-76(121)83(70(115)59(44-100)130-88)139-92(90(124)125)40-55(107)64(94-50(5)103)80(138-92)68(113)57(109)42-98)78(134-86-73(118)71(116)66(111)48(3)128-86)61(132-84)47-127-91(89(122)123)39-54(106)63(93-49(4)102)79(137-91)67(112)56(108)41-97/h35,37,48,52-61,63-88,97-101,105-109,111-121H,7-34,36,38-47H2,1-6H3,(H,93,102)(H,94,103)(H,95,104)(H,96,110)(H,122,123)(H,124,125)/b37-35+/t48-,52+,53-,54+,55+,56-,57-,58-,59-,60-,61-,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+,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](O[C@@H]3O[C@H](CO[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)[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@]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)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C92H162N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(110)96-52(53(105)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-126-85-74(119)72(117)77(60(45-101)131-85)133-87-75(120)82(69(114)58(43-99)129-87)136-84-65(95-51(6)104)81(135-88-76(121)83(70(115)59(44-100)130-88)139-92(90(124)125)40-55(107)64(94-50(5)103)80(138-92)68(113)57(109)42-98)78(134-86-73(118)71(116)66(111)48(3)128-86)61(132-84)47-127-91(89(122)123)39-54(106)63(93-49(4)102)79(137-91)67(112)56(108)41-97/h35,37,48,52-61,63-88,97-101,105-109,111-121H,7-34,36,38-47H2,1-6H3,(H,93,102)(H,94,103)(H,95,104)(H,96,110)(H,122,123)(H,124,125)/b37-35+/t48-,52+,53-,54+,55+,56-,57-,58-,59-,60-,61-,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+,91-,92+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:23][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][C:62](=[N:96][C@@H:52]([CH2:46][O:126][C@H:85]1[C@H:74]([OH:119])[C@@H:72]([OH:117])[C@H:77]([O:133][C@H:87]2[C@H:75]([OH:120])[C@@H:82]([O:136][C@H:84]3[C@H:65]([N:95]=[C:51]([CH3:6])[OH:104])[C@@H:81]([O:135][C@H:88]4[C@H:76]([OH:121])[C@@H:83]([O:139][C@:92]5([C:90](=[O:124])[OH:125])[CH2:40][C@H:55]([OH:107])[C@@H:64]([N:94]=[C:50]([CH3:5])[OH:103])[C@H:80]([C@@H:68]([C@@H:57]([CH2:42][OH:98])[OH:109])[OH:113])[O:138]5)[C@@H:70]([OH:115])[C@@H:59]([CH2:44][OH:100])[O:130]4)[C@H:78]([O:134][C@@H:86]4[C@@H:73]([OH:118])[C@H:71]([OH:116])[C@H:66]([OH:111])[C@@H:48]([CH3:3])[O:128]4)[C@@H:61]([CH2:47][O:127][C@:91]4([C:89](=[O:122])[OH:123])[CH2:39][C@H:54]([OH:106])[C@@H:63]([N:93]=[C:49]([CH3:4])[OH:102])[C@H:79]([C@@H:67]([C@@H:56]([CH2:41][OH:97])[OH:108])[OH:112])[O:137]4)[O:132]3)[C@@H:69]([OH:114])[C@@H:58]([CH2:43][OH:99])[O:129]2)[C@@H:60]([CH2:45][OH:101])[O:131]1)[C@@H:53](/[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:105])[OH:110] |
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