| Properties | Image |
|---|
| MNX_ID | MNXM25294 |
 |
| reference | lipidmapsM:LMSP0601EJ03 |
| formula | C95H168N4O45 |
| global charge | 0 |
| mol weight | 2086.372 |
| InChIKey | VEJKYCLXGNSQBH-QOLSKZCOSA-N |
| InChI | InChI=1S/C95H168N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(113)99-52(53(110)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-129-89-75(123)73(121)80(60(45-105)136-89)138-92-76(124)84(68(116)56(41-101)132-92)141-87-64(97-50(5)108)71(119)79(59(44-104)134-87)137-91-77(125)85(69(117)57(42-102)131-91)142-88-65(98-51(6)109)83(140-90-74(122)72(120)66(114)48(3)130-90)81(61(46-106)135-88)139-93-78(126)86(70(118)58(43-103)133-93)144-95(94(127)128)39-54(111)63(96-49(4)107)82(143-95)67(115)55(112)40-100/h35,37,48,52-61,63-93,100-106,110-112,114-126H,7-34,36,38-47H2,1-6H3,(H,96,107)(H,97,108)(H,98,109)(H,99,113)(H,127,128)/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+,89-,90-,91+,92+,93+,95+/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](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@]7(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[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](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C95H168N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(113)99-52(53(110)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-129-89-75(123)73(121)80(60(45-105)136-89)138-92-76(124)84(68(116)56(41-101)132-92)141-87-64(97-50(5)108)71(119)79(59(44-104)134-87)137-91-77(125)85(69(117)57(42-102)131-91)142-88-65(98-51(6)109)83(140-90-74(122)72(120)66(114)48(3)130-90)81(61(46-106)135-88)139-93-78(126)86(70(118)58(43-103)133-93)144-95(94(127)128)39-54(111)63(96-49(4)107)82(143-95)67(115)55(112)40-100/h35,37,48,52-61,63-93,100-106,110-112,114-126H,7-34,36,38-47H2,1-6H3,(H,96,107)(H,97,108)(H,98,109)(H,99,113)(H,127,128)/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+,89-,90-,91+,92+,93+,95+/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:99][C@@H:52]([CH2:47][O:129][C@H:89]1[C@H:75]([OH:123])[C@@H:73]([OH:121])[C@H:80]([O:138][C@H:92]2[C@H:76]([OH:124])[C@@H:84]([O:141][C@H:87]3[C@H:64]([N:97]=[C:50]([CH3:5])[OH:108])[C@@H:71]([OH:119])[C@H:79]([O:137][C@H:91]4[C@H:77]([OH:125])[C@@H:85]([O:142][C@H:88]5[C@H:65]([N:98]=[C:51]([CH3:6])[OH:109])[C@@H:83]([O:140][C@@H:90]6[C@@H:74]([OH:122])[C@H:72]([OH:120])[C@H:66]([OH:114])[C@@H:48]([CH3:3])[O:130]6)[C@H:81]([O:139][C@H:93]6[C@H:78]([OH:126])[C@@H:86]([O:144][C@:95]7([C:94](=[O:127])[OH:128])[CH2:39][C@H:54]([OH:111])[C@@H:63]([N:96]=[C:49]([CH3:4])[OH:107])[C@H:82]([C@@H:67]([C@@H:55]([CH2:40][OH:100])[OH:112])[OH:115])[O:143]7)[C@@H:70]([OH:118])[C@@H:58]([CH2:43][OH:103])[O:133]6)[C@@H:61]([CH2:46][OH:106])[O:135]5)[C@@H:69]([OH:117])[C@@H:57]([CH2:42][OH:102])[O:131]4)[C@@H:59]([CH2:44][OH:104])[O:134]3)[C@@H:68]([OH:116])[C@@H:56]([CH2:41][OH:101])[O:132]2)[C@@H:60]([CH2:45][OH:105])[O:136]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:110])[OH:113] |
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