| Properties | Image |
|---|
| MNX_ID | MNXM28466 |
 |
| reference | lipidmapsM:LMSP0505CT07 |
| formula | C110H193N5O52 |
| global charge | 0 |
| mol weight | 2417.737 |
| InChIKey | ONLYKENVTWRDJT-UZHUFDAUSA-N |
| InChI | InChI=1S/C110H193N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-70(130)115-59(60(129)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-148-105-88(144)86(142)95(69(52-124)158-105)161-109-91(147)98(79(135)64(47-119)153-109)165-103-73(113-57(6)127)83(139)93(67(50-122)156-103)159-107-89(145)96(77(133)62(45-117)151-107)163-102-72(112-56(5)126)82(138)92(66(49-121)155-102)160-108-90(146)97(78(134)63(46-118)152-108)164-104-74(114-58(7)128)84(140)94(68(51-123)157-104)162-110-100(167-106-87(143)85(141)75(131)54(3)149-106)99(80(136)65(48-120)154-110)166-101-71(111-55(4)125)81(137)76(132)61(44-116)150-101/h22-23,40,42,54,59-69,71-110,116-124,129,131-147H,8-21,24-39,41,43-53H2,1-7H3,(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,130)/b23-22-,42-40+/t54-,59+,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-,107+,108+,109+,110+/m1/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=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](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]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9NC(C)=O)[C@H]8O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[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/C110H193N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-70(130)115-59(60(129)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-148-105-88(144)86(142)95(69(52-124)158-105)161-109-91(147)98(79(135)64(47-119)153-109)165-103-73(113-57(6)127)83(139)93(67(50-122)156-103)159-107-89(145)96(77(133)62(45-117)151-107)163-102-72(112-56(5)126)82(138)92(66(49-121)155-102)160-108-90(146)97(78(134)63(46-118)152-108)164-104-74(114-58(7)128)84(140)94(68(51-123)157-104)162-110-100(167-106-87(143)85(141)75(131)54(3)149-106)99(80(136)65(48-120)154-110)166-101-71(111-55(4)125)81(137)76(132)61(44-116)150-101/h22-23,40,42,54,59-69,71-110,116-124,129,131-147H,8-21,24-39,41,43-53H2,1-7H3,(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,130)/b23-22-,42-40+/t54-,59+,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-,107+,108+,109+,110+/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][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][C:70](=[N:115][C@@H:59]([CH2:53][O:148][C@H:105]1[C@H:88]([OH:144])[C@@H:86]([OH:142])[C@H:95]([O:161][C@H:109]2[C@H:91]([OH:147])[C@@H:98]([O:165][C@H:103]3[C@H:73]([N:113]=[C:57]([CH3:6])[OH:127])[C@@H:83]([OH:139])[C@H:93]([O:159][C@H:107]4[C@H:89]([OH:145])[C@@H:96]([O:163][C@H:102]5[C@H:72]([N:112]=[C:56]([CH3:5])[OH:126])[C@@H:82]([OH:138])[C@H:92]([O:160][C@H:108]6[C@H:90]([OH:146])[C@@H:97]([O:164][C@H:104]7[C@H:74]([N:114]=[C:58]([CH3:7])[OH:128])[C@@H:84]([OH:140])[C@H:94]([O:162][C@H:110]8[C@H:100]([O:167][C@@H:106]9[C@@H:87]([OH:143])[C@H:85]([OH:141])[C@H:75]([OH:131])[C@@H:54]([CH3:3])[O:149]9)[C@@H:99]([O:166][C@@H:101]9[C@H:71]([N:111]=[C:55]([CH3:4])[OH:125])[C@@H:81]([OH:137])[C@@H:76]([OH:132])[C@@H:61]([CH2:44][OH:116])[O:150]9)[C@@H:80]([OH:136])[C@@H:65]([CH2:48][OH:120])[O:154]8)[C@@H:68]([CH2:51][OH:123])[O:157]7)[C@@H:78]([OH:134])[C@@H:63]([CH2:46][OH:118])[O:152]6)[C@@H:66]([CH2:49][OH:121])[O:155]5)[C@@H:77]([OH:133])[C@@H:62]([CH2:45][OH:117])[O:151]4)[C@@H:67]([CH2:50][OH:122])[O:156]3)[C@@H:79]([OH:135])[C@@H:64]([CH2:47][OH:119])[O:153]2)[C@@H:69]([CH2:52][OH:124])[O:158]1)[C@@H:60](/[CH:42]=[CH:40]/[CH2:38][CH2:36][CH2:34][CH2:32][CH2:30][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:129])[OH:130] |
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