| Properties | Image |
|---|
| MNX_ID | MNXM25719 |
 |
| reference | lipidmapsM:LMSP0505EF08 |
| formula | C112H197N5O52 |
| global charge | 0 |
| mol weight | 2445.791 |
| InChIKey | KAXGGPOFOIAFNX-RETSZRFTSA-N |
| InChI | InChI=1S/C112H197N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-72(131)117-61(62(130)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-150-107-91(146)89(144)98(70(53-125)160-107)164-110-93(148)100(81(136)66(49-121)155-110)167-105-75(115-59(6)128)86(141)96(69(52-124)158-105)163-111-94(149)101(168-106-76(116-60(7)129)85(140)95(68(51-123)159-106)162-109-92(147)99(80(135)65(48-120)154-109)166-104-73(113-57(4)126)83(138)78(133)63(46-118)153-104)82(137)71(161-111)55-151-103-74(114-58(5)127)84(139)97(67(50-122)157-103)165-112-102(88(143)79(134)64(47-119)156-112)169-108-90(145)87(142)77(132)56(3)152-108/h22-23,42,44,56,61-71,73-112,118-125,130,132-149H,8-21,24-41,43,45-55H2,1-7H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,131)/b23-22-,44-42+/t56-,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,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+,107-,108-,109+,110+,111+,112+/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[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]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](O)[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)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C112H197N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-72(131)117-61(62(130)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-150-107-91(146)89(144)98(70(53-125)160-107)164-110-93(148)100(81(136)66(49-121)155-110)167-105-75(115-59(6)128)86(141)96(69(52-124)158-105)163-111-94(149)101(168-106-76(116-60(7)129)85(140)95(68(51-123)159-106)162-109-92(147)99(80(135)65(48-120)154-109)166-104-73(113-57(4)126)83(138)78(133)63(46-118)153-104)82(137)71(161-111)55-151-103-74(114-58(5)127)84(139)97(67(50-122)157-103)165-112-102(88(143)79(134)64(47-119)156-112)169-108-90(145)87(142)77(132)56(3)152-108/h22-23,42,44,56,61-71,73-112,118-125,130,132-149H,8-21,24-41,43,45-55H2,1-7H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,131)/b23-22-,44-42+/t56-,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,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+,107-,108-,109+,110+,111+,112+/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:72](=[N:117][C@@H:61]([CH2:54][O:150][C@H:107]1[C@H:91]([OH:146])[C@@H:89]([OH:144])[C@H:98]([O:164][C@H:110]2[C@H:93]([OH:148])[C@@H:100]([O:167][C@H:105]3[C@H:75]([N:115]=[C:59]([CH3:6])[OH:128])[C@@H:86]([OH:141])[C@H:96]([O:163][C@H:111]4[C@H:94]([OH:149])[C@@H:101]([O:168][C@H:106]5[C@H:76]([N:116]=[C:60]([CH3:7])[OH:129])[C@@H:85]([OH:140])[C@H:95]([O:162][C@H:109]6[C@H:92]([OH:147])[C@@H:99]([O:166][C@@H:104]7[C@H:73]([N:113]=[C:57]([CH3:4])[OH:126])[C@@H:83]([OH:138])[C@@H:78]([OH:133])[C@@H:63]([CH2:46][OH:118])[O:153]7)[C@@H:80]([OH:135])[C@@H:65]([CH2:48][OH:120])[O:154]6)[C@@H:68]([CH2:51][OH:123])[O:159]5)[C@@H:82]([OH:137])[C@@H:71]([CH2:55][O:151][C@H:103]5[C@H:74]([N:114]=[C:58]([CH3:5])[OH:127])[C@@H:84]([OH:139])[C@H:97]([O:165][C@H:112]6[C@H:102]([O:169][C@@H:108]7[C@@H:90]([OH:145])[C@H:87]([OH:142])[C@H:77]([OH:132])[C@@H:56]([CH3:3])[O:152]7)[C@@H:88]([OH:143])[C@@H:79]([OH:134])[C@@H:64]([CH2:47][OH:119])[O:156]6)[C@@H:67]([CH2:50][OH:122])[O:157]5)[O:161]4)[C@@H:69]([CH2:52][OH:124])[O:158]3)[C@@H:81]([OH:136])[C@@H:66]([CH2:49][OH:121])[O:155]2)[C@@H:70]([CH2:53][OH:125])[O:160]1)[C@@H:62](/[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:130])[OH:131] |
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