| Properties | Image |
|---|
| MNX_ID | MNXM24668 |
 |
| reference | lipidmapsM:LMSP0601CZ08 |
| formula | C95H168N4O40 |
| global charge | 0 |
| mol weight | 2006.377 |
| InChIKey | PGMCLFKSSOAJOB-AVRHLMFGSA-N |
| InChI | InChI=1S/C95H168N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-66(112)99-57(58(109)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-126-90-78(121)76(119)81(64(50-104)131-90)133-93-80(123)87(139-95(94(124)125)45-59(110)67(96-54(4)106)85(138-95)71(114)60(111)46-100)82(65(51-105)132-93)134-88-68(97-55(5)107)84(73(116)61(47-101)128-88)136-92-79(122)86(74(117)63(49-103)130-92)137-89-69(98-56(6)108)83(72(115)62(48-102)129-89)135-91-77(120)75(118)70(113)53(3)127-91/h21-22,41,43,53,57-65,67-93,100-105,109-111,113-123H,7-20,23-40,42,44-52H2,1-6H3,(H,96,106)(H,97,107)(H,98,108)(H,99,112)(H,124,125)/b22-21-,43-41+/t53-,57+,58-,59+,60-,61-,62-,63-,64-,65-,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 | CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)N[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](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[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](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C95H168N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-66(112)99-57(58(109)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-126-90-78(121)76(119)81(64(50-104)131-90)133-93-80(123)87(139-95(94(124)125)45-59(110)67(96-54(4)106)85(138-95)71(114)60(111)46-100)82(65(51-105)132-93)134-88-68(97-55(5)107)84(73(116)61(47-101)128-88)136-92-79(122)86(74(117)63(49-103)130-92)137-89-69(98-56(6)108)83(72(115)62(48-102)129-89)135-91-77(120)75(118)70(113)53(3)127-91/h21-22,41,43,53,57-65,67-93,100-105,109-111,113-123H,7-20,23-40,42,44-52H2,1-6H3,(H,96,106)(H,97,107)(H,98,108)(H,99,112)(H,124,125)/b22-21-,43-41+/t53-,57+,58-,59+,60-,61-,62-,63-,64-,65-,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]/[CH:21]=[CH:22]\[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][CH2:44][C:66](=[N:99][C@@H:57]([CH2:52][O:126][C@H:90]1[C@H:78]([OH:121])[C@@H:76]([OH:119])[C@H:81]([O:133][C@H:93]2[C@H:80]([OH:123])[C@@H:87]([O:139][C@:95]3([C:94](=[O:124])[OH:125])[CH2:45][C@H:59]([OH:110])[C@@H:67]([N:96]=[C:54]([CH3:4])[OH:106])[C@H:85]([C@@H:71]([C@@H:60]([CH2:46][OH:100])[OH:111])[OH:114])[O:138]3)[C@@H:82]([O:134][C@H:88]3[C@H:68]([N:97]=[C:55]([CH3:5])[OH:107])[C@@H:84]([O:136][C@H:92]4[C@H:79]([OH:122])[C@@H:86]([O:137][C@H:89]5[C@H:69]([N:98]=[C:56]([CH3:6])[OH:108])[C@@H:83]([O:135][C@@H:91]6[C@@H:77]([OH:120])[C@H:75]([OH:118])[C@H:70]([OH:113])[C@@H:53]([CH3:3])[O:127]6)[C@@H:72]([OH:115])[C@@H:62]([CH2:48][OH:102])[O:129]5)[C@@H:74]([OH:117])[C@@H:63]([CH2:49][OH:103])[O:130]4)[C@@H:73]([OH:116])[C@@H:61]([CH2:47][OH:101])[O:128]3)[C@@H:65]([CH2:51][OH:105])[O:132]2)[C@@H:64]([CH2:50][OH:104])[O:131]1)[C@@H:58](/[CH:43]=[CH:41]/[CH2:39][CH2:37][CH2:35][CH2:33][CH2:31][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:109])[OH:112] |
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