| Properties | Image |
|---|
| MNX_ID | MNXM25006 |
 |
| reference | lipidmapsM:LMSP0505CD04 |
| formula | C114H201N5O57 |
| global charge | 0 |
| mol weight | 2553.84 |
| InChIKey | SIUDQPKQPPYUAS-SDCVEYGZSA-N |
| InChI | InChI=1S/C114H201N5O57/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(135)119-58(59(134)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)52-155-108-89(150)86(147)97(68(50-128)166-108)170-113-91(152)101(78(139)62(44-122)160-113)174-106-73(117-56(6)132)82(143)95(66(48-126)164-106)168-111-90(151)100(77(138)61(43-121)158-111)173-105-72(116-55(5)131)83(144)96(67(49-127)163-105)169-112-92(153)103(80(141)63(45-123)159-112)176-107-74(118-57(7)133)99(172-109-87(148)84(145)75(136)53(3)156-109)98(69(51-129)165-107)171-114-93(154)102(79(140)64(46-124)161-114)175-104-71(115-54(4)130)81(142)94(65(47-125)162-104)167-110-88(149)85(146)76(137)60(42-120)157-110/h38,40,53,58-69,71-114,120-129,134,136-154H,8-37,39,41-52H2,1-7H3,(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,135)/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-,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]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9NC(C)=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]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/C114H201N5O57/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(135)119-58(59(134)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)52-155-108-89(150)86(147)97(68(50-128)166-108)170-113-91(152)101(78(139)62(44-122)160-113)174-106-73(117-56(6)132)82(143)95(66(48-126)164-106)168-111-90(151)100(77(138)61(43-121)158-111)173-105-72(116-55(5)131)83(144)96(67(49-127)163-105)169-112-92(153)103(80(141)63(45-123)159-112)176-107-74(118-57(7)133)99(172-109-87(148)84(145)75(136)53(3)156-109)98(69(51-129)165-107)171-114-93(154)102(79(140)64(46-124)161-114)175-104-71(115-54(4)130)81(142)94(65(47-125)162-104)167-110-88(149)85(146)76(137)60(42-120)157-110/h38,40,53,58-69,71-114,120-129,134,136-154H,8-37,39,41-52H2,1-7H3,(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,135)/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-,110+,111+,112+,113+,114+/m1/s1 |
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| 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:119][C@@H:58]([CH2:52][O:155][C@H:108]1[C@H:89]([OH:150])[C@@H:86]([OH:147])[C@H:97]([O:170][C@H:113]2[C@H:91]([OH:152])[C@@H:101]([O:174][C@H:106]3[C@H:73]([N:117]=[C:56]([CH3:6])[OH:132])[C@@H:82]([OH:143])[C@H:95]([O:168][C@H:111]4[C@H:90]([OH:151])[C@@H:100]([O:173][C@H:105]5[C@H:72]([N:116]=[C:55]([CH3:5])[OH:131])[C@@H:83]([OH:144])[C@H:96]([O:169][C@H:112]6[C@H:92]([OH:153])[C@@H:103]([O:176][C@H:107]7[C@H:74]([N:118]=[C:57]([CH3:7])[OH:133])[C@@H:99]([O:172][C@@H:109]8[C@@H:87]([OH:148])[C@H:84]([OH:145])[C@H:75]([OH:136])[C@@H:53]([CH3:3])[O:156]8)[C@H:98]([O:171][C@H:114]8[C@H:93]([OH:154])[C@@H:102]([O:175][C@H:104]9[C@H:71]([N:115]=[C:54]([CH3:4])[OH:130])[C@@H:81]([OH:142])[C@H:94]([O:167][C@H:110]%10[C@H:88]([OH:149])[C@@H:85]([OH:146])[C@@H:76]([OH:137])[C@@H:60]([CH2:42][OH:120])[O:157]%10)[C@@H:65]([CH2:47][OH:125])[O:162]9)[C@@H:79]([OH:140])[C@@H:64]([CH2:46][OH:124])[O:161]8)[C@@H:69]([CH2:51][OH:129])[O:165]7)[C@@H:80]([OH:141])[C@@H:63]([CH2:45][OH:123])[O:159]6)[C@@H:67]([CH2:49][OH:127])[O:163]5)[C@@H:77]([OH:138])[C@@H:61]([CH2:43][OH:121])[O:158]4)[C@@H:66]([CH2:48][OH:126])[O:164]3)[C@@H:78]([OH:139])[C@@H:62]([CH2:44][OH:122])[O:160]2)[C@@H:68]([CH2:50][OH:128])[O:166]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:134])[OH:135] |
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