| Properties | Image |
|---|
| MNX_ID | MNXM24212 |
 |
| reference | lipidmapsM:LMSP0505BC03 |
| formula | C104H184N4O51 |
| global charge | 0 |
| mol weight | 2306.593 |
| InChIKey | GFUUOHPEIXVHEO-ZFBPTFFLSA-N |
| InChI | InChI=1S/C104H184N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-64(121)108-54(55(120)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)48-140-98-82(136)78(132)87(61(45-114)150-98)152-103-83(137)92(71(125)57(41-110)145-103)157-95-65(105-51(5)117)74(128)86(60(44-113)147-95)151-102-84(138)93(72(126)58(42-111)144-102)158-97-67(107-53(7)119)91(156-100-80(134)76(130)69(123)50(4)142-100)89(63(47-116)149-97)154-104-85(139)94(73(127)59(43-112)146-104)159-96-66(106-52(6)118)90(155-99-79(133)75(129)68(122)49(3)141-99)88(62(46-115)148-96)153-101-81(135)77(131)70(124)56(40-109)143-101/h36,38,49-50,54-63,65-104,109-116,120,122-139H,8-35,37,39-48H2,1-7H3,(H,105,117)(H,106,118)(H,107,119)(H,108,121)/b38-36+/t49-,50-,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,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+,94+,95+,96+,97+,98-,99-,100-,101+,102+,103+,104+/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@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[C@H]7NC(C)=O)[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/C104H184N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-64(121)108-54(55(120)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)48-140-98-82(136)78(132)87(61(45-114)150-98)152-103-83(137)92(71(125)57(41-110)145-103)157-95-65(105-51(5)117)74(128)86(60(44-113)147-95)151-102-84(138)93(72(126)58(42-111)144-102)158-97-67(107-53(7)119)91(156-100-80(134)76(130)69(123)50(4)142-100)89(63(47-116)149-97)154-104-85(139)94(73(127)59(43-112)146-104)159-96-66(106-52(6)118)90(155-99-79(133)75(129)68(122)49(3)141-99)88(62(46-115)148-96)153-101-81(135)77(131)70(124)56(40-109)143-101/h36,38,49-50,54-63,65-104,109-116,120,122-139H,8-35,37,39-48H2,1-7H3,(H,105,117)(H,106,118)(H,107,119)(H,108,121)/b38-36+/t49-,50-,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,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+,94+,95+,96+,97+,98-,99-,100-,101+,102+,103+,104+/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][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][C:64](=[N:108][C@@H:54]([CH2:48][O:140][C@H:98]1[C@H:82]([OH:136])[C@@H:78]([OH:132])[C@H:87]([O:152][C@H:103]2[C@H:83]([OH:137])[C@@H:92]([O:157][C@H:95]3[C@H:65]([N:105]=[C:51]([CH3:5])[OH:117])[C@@H:74]([OH:128])[C@H:86]([O:151][C@H:102]4[C@H:84]([OH:138])[C@@H:93]([O:158][C@H:97]5[C@H:67]([N:107]=[C:53]([CH3:7])[OH:119])[C@@H:91]([O:156][C@@H:100]6[C@@H:80]([OH:134])[C@H:76]([OH:130])[C@H:69]([OH:123])[C@@H:50]([CH3:4])[O:142]6)[C@H:89]([O:154][C@H:104]6[C@H:85]([OH:139])[C@@H:94]([O:159][C@H:96]7[C@H:66]([N:106]=[C:52]([CH3:6])[OH:118])[C@@H:90]([O:155][C@@H:99]8[C@@H:79]([OH:133])[C@H:75]([OH:129])[C@H:68]([OH:122])[C@@H:49]([CH3:3])[O:141]8)[C@H:88]([O:153][C@H:101]8[C@H:81]([OH:135])[C@@H:77]([OH:131])[C@@H:70]([OH:124])[C@@H:56]([CH2:40][OH:109])[O:143]8)[C@@H:62]([CH2:46][OH:115])[O:148]7)[C@@H:73]([OH:127])[C@@H:59]([CH2:43][OH:112])[O:146]6)[C@@H:63]([CH2:47][OH:116])[O:149]5)[C@@H:72]([OH:126])[C@@H:58]([CH2:42][OH:111])[O:144]4)[C@@H:60]([CH2:44][OH:113])[O:147]3)[C@@H:71]([OH:125])[C@@H:57]([CH2:41][OH:110])[O:145]2)[C@@H:61]([CH2:45][OH:114])[O:150]1)[C@@H:55](/[CH:38]=[CH:36]/[CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:120])[OH:121] |
|