| Properties | Image |
|---|
| MNX_ID | MNXM23234 |
 |
| reference | lipidmapsM:LMSP0504BF06 |
| formula | C106H189N5O47 |
| global charge | 0 |
| mol weight | 2285.666 |
| InChIKey | USTWEBQJRDJLNY-DDZMACTISA-N |
| InChI | InChI=1S/C106H189N5O47/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(124)111-60(61(123)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)53-141-102-88(138)86(136)91(68(52-118)150-102)152-104-89(139)94(80(130)66(50-116)148-104)155-100-73(109-58(6)121)92(78(128)64(48-114)146-100)153-105-90(140)95(82(132)69(151-105)54-142-98-71(107-56(4)119)83(133)76(126)62(46-112)144-98)156-101-74(110-59(7)122)93(79(129)65(49-115)147-101)154-106-97(158-103-87(137)85(135)75(125)55(3)143-103)96(81(131)67(51-117)149-106)157-99-72(108-57(5)120)84(134)77(127)63(47-113)145-99/h42,44,55,60-69,71-106,112-118,123,125-140H,8-41,43,45-54H2,1-7H3,(H,107,119)(H,108,120)(H,109,121)(H,110,122)(H,111,124)/b44-42+/t55-,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,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-,100+,101+,102-,103-,104+,105+,106+/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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[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]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[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]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C106H189N5O47/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(124)111-60(61(123)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)53-141-102-88(138)86(136)91(68(52-118)150-102)152-104-89(139)94(80(130)66(50-116)148-104)155-100-73(109-58(6)121)92(78(128)64(48-114)146-100)153-105-90(140)95(82(132)69(151-105)54-142-98-71(107-56(4)119)83(133)76(126)62(46-112)144-98)156-101-74(110-59(7)122)93(79(129)65(49-115)147-101)154-106-97(158-103-87(137)85(135)75(125)55(3)143-103)96(81(131)67(51-117)149-106)157-99-72(108-57(5)120)84(134)77(127)63(47-113)145-99/h42,44,55,60-69,71-106,112-118,123,125-140H,8-41,43,45-54H2,1-7H3,(H,107,119)(H,108,120)(H,109,121)(H,110,122)(H,111,124)/b44-42+/t55-,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,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-,100+,101+,102-,103-,104+,105+,106+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:23][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:70](=[N:111][C@@H:60]([CH2:53][O:141][C@H:102]1[C@H:88]([OH:138])[C@@H:86]([OH:136])[C@H:91]([O:152][C@H:104]2[C@H:89]([OH:139])[C@@H:94]([O:155][C@H:100]3[C@H:73]([N:109]=[C:58]([CH3:6])[OH:121])[C@@H:92]([O:153][C@H:105]4[C@H:90]([OH:140])[C@@H:95]([O:156][C@H:101]5[C@H:74]([N:110]=[C:59]([CH3:7])[OH:122])[C@@H:93]([O:154][C@H:106]6[C@H:97]([O:158][C@@H:103]7[C@@H:87]([OH:137])[C@H:85]([OH:135])[C@H:75]([OH:125])[C@@H:55]([CH3:3])[O:143]7)[C@@H:96]([O:157][C@@H:99]7[C@H:72]([N:108]=[C:57]([CH3:5])[OH:120])[C@@H:84]([OH:134])[C@@H:77]([OH:127])[C@@H:63]([CH2:47][OH:113])[O:145]7)[C@@H:81]([OH:131])[C@@H:67]([CH2:51][OH:117])[O:149]6)[C@H:79]([OH:129])[C@@H:65]([CH2:49][OH:115])[O:147]5)[C@@H:82]([OH:132])[C@@H:69]([CH2:54][O:142][C@H:98]5[C@H:71]([N:107]=[C:56]([CH3:4])[OH:119])[C@@H:83]([OH:133])[C@H:76]([OH:126])[C@@H:62]([CH2:46][OH:112])[O:144]5)[O:151]4)[C@H:78]([OH:128])[C@@H:64]([CH2:48][OH:114])[O:146]3)[C@@H:80]([OH:130])[C@@H:66]([CH2:50][OH:116])[O:148]2)[C@@H:68]([CH2:52][OH:118])[O:150]1)[C@@H:61](/[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:123])[OH:124] |
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