| Properties | Image |
|---|
| MNX_ID | MNXM23247 |
 |
| reference | lipidmapsM:LMSP0505BB05 |
| formula | C114H202N4O55 |
| global charge | 0 |
| mol weight | 2508.843 |
| InChIKey | HLXJCQREPLQVRP-BJNUTPLJSA-N |
| InChI | InChI=1S/C114H202N4O55/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-70(131)118-60(61(130)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)53-152-107-90(148)85(143)94(66(49-123)163-107)164-112-91(149)101(78(136)63(46-120)157-112)171-105-72(116-58(7)128)99(169-109-87(145)82(140)75(133)55(4)154-109)96(68(51-125)161-105)166-114-93(151)103(80(138)65(48-122)159-114)173-106-73(117-59(8)129)100(170-110-88(146)83(141)76(134)56(5)155-110)97(69(52-126)162-106)167-113-92(150)102(79(137)64(47-121)158-113)172-104-71(115-57(6)127)98(168-108-86(144)81(139)74(132)54(3)153-108)95(67(50-124)160-104)165-111-89(147)84(142)77(135)62(45-119)156-111/h41,43,54-56,60-69,71-114,119-126,130,132-151H,9-40,42,44-53H2,1-8H3,(H,115,127)(H,116,128)(H,117,129)(H,118,131)/b43-41+/t54-,55-,56-,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-,111+,112+,113+,114+/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]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C114H202N4O55/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-70(131)118-60(61(130)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)53-152-107-90(148)85(143)94(66(49-123)163-107)164-112-91(149)101(78(136)63(46-120)157-112)171-105-72(116-58(7)128)99(169-109-87(145)82(140)75(133)55(4)154-109)96(68(51-125)161-105)166-114-93(151)103(80(138)65(48-122)159-114)173-106-73(117-59(8)129)100(170-110-88(146)83(141)76(134)56(5)155-110)97(69(52-126)162-106)167-113-92(150)102(79(137)64(47-121)158-113)172-104-71(115-57(6)127)98(168-108-86(144)81(139)74(132)54(3)153-108)95(67(50-124)160-104)165-111-89(147)84(142)77(135)62(45-119)156-111/h41,43,54-56,60-69,71-114,119-126,130,132-151H,9-40,42,44-53H2,1-8H3,(H,115,127)(H,116,128)(H,117,129)(H,118,131)/b43-41+/t54-,55-,56-,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-,111+,112+,113+,114+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][CH2:44][C:70](=[N:118][C@@H:60]([CH2:53][O:152][C@H:107]1[C@H:90]([OH:148])[C@@H:85]([OH:143])[C@H:94]([O:164][C@H:112]2[C@H:91]([OH:149])[C@@H:101]([O:171][C@H:105]3[C@H:72]([N:116]=[C:58]([CH3:7])[OH:128])[C@@H:99]([O:169][C@@H:109]4[C@@H:87]([OH:145])[C@H:82]([OH:140])[C@H:75]([OH:133])[C@@H:55]([CH3:4])[O:154]4)[C@H:96]([O:166][C@H:114]4[C@H:93]([OH:151])[C@@H:103]([O:173][C@H:106]5[C@H:73]([N:117]=[C:59]([CH3:8])[OH:129])[C@@H:100]([O:170][C@@H:110]6[C@@H:88]([OH:146])[C@H:83]([OH:141])[C@H:76]([OH:134])[C@@H:56]([CH3:5])[O:155]6)[C@H:97]([O:167][C@H:113]6[C@H:92]([OH:150])[C@@H:102]([O:172][C@H:104]7[C@H:71]([N:115]=[C:57]([CH3:6])[OH:127])[C@@H:98]([O:168][C@@H:108]8[C@@H:86]([OH:144])[C@H:81]([OH:139])[C@H:74]([OH:132])[C@@H:54]([CH3:3])[O:153]8)[C@H:95]([O:165][C@H:111]8[C@H:89]([OH:147])[C@@H:84]([OH:142])[C@@H:77]([OH:135])[C@@H:62]([CH2:45][OH:119])[O:156]8)[C@@H:67]([CH2:50][OH:124])[O:160]7)[C@@H:79]([OH:137])[C@@H:64]([CH2:47][OH:121])[O:158]6)[C@@H:69]([CH2:52][OH:126])[O:162]5)[C@@H:80]([OH:138])[C@@H:65]([CH2:48][OH:122])[O:159]4)[C@@H:68]([CH2:51][OH:125])[O:161]3)[C@@H:78]([OH:136])[C@@H:63]([CH2:46][OH:120])[O:157]2)[C@@H:66]([CH2:49][OH:123])[O:163]1)[C@@H:61](/[CH:43]=[CH:41]/[CH2:39][CH2:37][CH2:35][CH2:33][CH2:31][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH3:2])[OH:130])[OH:131] |
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