| Properties | Image |
|---|
| MNX_ID | MNXM29232 |
 |
| reference | lipidmapsM:LMSP0601DX08 |
| formula | C101H178N4O44 |
| global charge | 0 |
| mol weight | 2152.519 |
| InChIKey | XOSNVGJXZIKKRD-PXAVQUMFSA-N |
| InChI | InChI=1S/C101H178N4O44/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-68(117)105-59(60(114)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)52-134-95-83(129)80(126)86(65(50-109)141-95)143-98-84(130)91(77(123)67(142-98)53-135-93-70(103-57(6)112)88(75(121)63(48-107)138-93)145-97-82(128)79(125)73(119)55(4)137-97)147-94-71(104-58(7)113)90(87(66(51-110)140-94)144-96-81(127)78(124)72(118)54(3)136-96)146-99-85(131)92(76(122)64(49-108)139-99)149-101(100(132)133)46-61(115)69(102-56(5)111)89(148-101)74(120)62(116)47-106/h22-23,42,44,54-55,59-67,69-99,106-110,114-116,118-131H,8-21,24-41,43,45-53H2,1-7H3,(H,102,111)(H,103,112)(H,104,113)(H,105,117)(H,132,133)/b23-22-,44-42+/t54-,55-,59+,60-,61+,62-,63-,64-,65-,66-,67-,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-,94+,95-,96-,97-,98+,99+,101+/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]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[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@]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)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C101H178N4O44/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-68(117)105-59(60(114)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)52-134-95-83(129)80(126)86(65(50-109)141-95)143-98-84(130)91(77(123)67(142-98)53-135-93-70(103-57(6)112)88(75(121)63(48-107)138-93)145-97-82(128)79(125)73(119)55(4)137-97)147-94-71(104-58(7)113)90(87(66(51-110)140-94)144-96-81(127)78(124)72(118)54(3)136-96)146-99-85(131)92(76(122)64(49-108)139-99)149-101(100(132)133)46-61(115)69(102-56(5)111)89(148-101)74(120)62(116)47-106/h22-23,42,44,54-55,59-67,69-99,106-110,114-116,118-131H,8-21,24-41,43,45-53H2,1-7H3,(H,102,111)(H,103,112)(H,104,113)(H,105,117)(H,132,133)/b23-22-,44-42+/t54-,55-,59+,60-,61+,62-,63-,64-,65-,66-,67-,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-,94+,95-,96-,97-,98+,99+,101+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20]/[CH:22]=[CH:23]\[CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][CH2:45][C:68](=[N:105][C@@H:59]([CH2:52][O:134][C@H:95]1[C@H:83]([OH:129])[C@@H:80]([OH:126])[C@H:86]([O:143][C@H:98]2[C@H:84]([OH:130])[C@@H:91]([O:147][C@H:94]3[C@H:71]([N:104]=[C:58]([CH3:7])[OH:113])[C@@H:90]([O:146][C@H:99]4[C@H:85]([OH:131])[C@@H:92]([O:149][C@:101]5([C:100](=[O:132])[OH:133])[CH2:46][C@H:61]([OH:115])[C@@H:69]([N:102]=[C:56]([CH3:5])[OH:111])[C@H:89]([C@@H:74]([C@@H:62]([CH2:47][OH:106])[OH:116])[OH:120])[O:148]5)[C@@H:76]([OH:122])[C@@H:64]([CH2:49][OH:108])[O:139]4)[C@H:87]([O:144][C@@H:96]4[C@@H:81]([OH:127])[C@H:78]([OH:124])[C@H:72]([OH:118])[C@@H:54]([CH3:3])[O:136]4)[C@@H:66]([CH2:51][OH:110])[O:140]3)[C@@H:77]([OH:123])[C@@H:67]([CH2:53][O:135][C@H:93]3[C@H:70]([N:103]=[C:57]([CH3:6])[OH:112])[C@@H:88]([O:145][C@@H:97]4[C@@H:82]([OH:128])[C@H:79]([OH:125])[C@H:73]([OH:119])[C@@H:55]([CH3:4])[O:137]4)[C@H:75]([OH:121])[C@@H:63]([CH2:48][OH:107])[O:138]3)[O:142]2)[C@@H:65]([CH2:50][OH:109])[O:141]1)[C@@H:60](/[CH:44]=[CH:42]/[CH2:40][CH2:38][CH2:36][CH2:34][CH2:32][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:114])[OH:117] |
|