| Properties | Image |
|---|
| MNX_ID | MNXM25359 |
 |
| reference | lipidmapsM:LMSP0601ES04 |
| formula | C111H195N5O55 |
| global charge | 0 |
| mol weight | 2479.761 |
| InChIKey | JVLRIERDBCATFX-PQBJOZDZSA-N |
| InChI | InChI=1S/C111H195N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(133)116-58(59(130)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)52-152-104-86(145)84(143)93(68(50-124)161-104)164-107-87(146)97(77(136)62(44-118)155-107)167-101-72(113-55(5)127)81(140)91(66(48-122)158-101)162-106-88(147)99(79(138)63(45-119)154-106)169-103-74(115-57(7)129)96(166-105-85(144)83(142)75(134)53(3)153-105)94(69(51-125)160-103)165-108-89(148)98(78(137)64(46-120)156-108)168-102-73(114-56(6)128)82(141)92(67(49-123)159-102)163-109-90(149)100(80(139)65(47-121)157-109)171-111(110(150)151)42-60(131)71(112-54(4)126)95(170-111)76(135)61(132)43-117/h38,40,53,58-69,71-109,117-125,130-132,134-149H,8-37,39,41-52H2,1-7H3,(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,133)(H,150,151)/b40-38+/t53-,58+,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+,111+/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@]9(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O9)[C@H]8O)[C@H](O)[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)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C111H195N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(133)116-58(59(130)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)52-152-104-86(145)84(143)93(68(50-124)161-104)164-107-87(146)97(77(136)62(44-118)155-107)167-101-72(113-55(5)127)81(140)91(66(48-122)158-101)162-106-88(147)99(79(138)63(45-119)154-106)169-103-74(115-57(7)129)96(166-105-85(144)83(142)75(134)53(3)153-105)94(69(51-125)160-103)165-108-89(148)98(78(137)64(46-120)156-108)168-102-73(114-56(6)128)82(141)92(67(49-123)159-102)163-109-90(149)100(80(139)65(47-121)157-109)171-111(110(150)151)42-60(131)71(112-54(4)126)95(170-111)76(135)61(132)43-117/h38,40,53,58-69,71-109,117-125,130-132,134-149H,8-37,39,41-52H2,1-7H3,(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,133)(H,150,151)/b40-38+/t53-,58+,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+,111+/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][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][C:70](=[N:116][C@@H:58]([CH2:52][O:152][C@H:104]1[C@H:86]([OH:145])[C@@H:84]([OH:143])[C@H:93]([O:164][C@H:107]2[C@H:87]([OH:146])[C@@H:97]([O:167][C@H:101]3[C@H:72]([N:113]=[C:55]([CH3:5])[OH:127])[C@@H:81]([OH:140])[C@H:91]([O:162][C@H:106]4[C@H:88]([OH:147])[C@@H:99]([O:169][C@H:103]5[C@H:74]([N:115]=[C:57]([CH3:7])[OH:129])[C@@H:96]([O:166][C@@H:105]6[C@@H:85]([OH:144])[C@H:83]([OH:142])[C@H:75]([OH:134])[C@@H:53]([CH3:3])[O:153]6)[C@H:94]([O:165][C@H:108]6[C@H:89]([OH:148])[C@@H:98]([O:168][C@H:102]7[C@H:73]([N:114]=[C:56]([CH3:6])[OH:128])[C@@H:82]([OH:141])[C@H:92]([O:163][C@H:109]8[C@H:90]([OH:149])[C@@H:100]([O:171][C@:111]9([C:110](=[O:150])[OH:151])[CH2:42][C@H:60]([OH:131])[C@@H:71]([N:112]=[C:54]([CH3:4])[OH:126])[C@H:95]([C@@H:76]([C@@H:61]([CH2:43][OH:117])[OH:132])[OH:135])[O:170]9)[C@@H:80]([OH:139])[C@@H:65]([CH2:47][OH:121])[O:157]8)[C@@H:67]([CH2:49][OH:123])[O:159]7)[C@@H:78]([OH:137])[C@@H:64]([CH2:46][OH:120])[O:156]6)[C@@H:69]([CH2:51][OH:125])[O:160]5)[C@@H:79]([OH:138])[C@@H:63]([CH2:45][OH:119])[O:154]4)[C@@H:66]([CH2:48][OH:122])[O:158]3)[C@@H:77]([OH:136])[C@@H:62]([CH2:44][OH:118])[O:155]2)[C@@H:68]([CH2:50][OH:124])[O:161]1)[C@@H:59](/[CH:40]=[CH:38]/[CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:130])[OH:133] |
|