| Properties | Image |
|---|
| MNX_ID | MNXM29665 |
 |
| reference | lipidmapsM:LMSP0601GO08 |
| formula | C111H194N6O51 |
| global charge | 0 |
| mol weight | 2428.764 |
| InChIKey | CKMUXKCXPTZIPC-LATIRYBKSA-N |
| InChI | InChI=1S/C111H194N6O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(134)117-62(63(131)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-151-106-90(145)89(144)95(71(53-124)158-106)162-108-92(147)100(166-107-91(146)99(84(139)69(51-122)156-107)165-105-79(116-61(7)130)97(83(138)68(50-121)155-105)164-104-77(114-59(5)128)87(142)82(137)67(49-120)154-104)85(140)73(160-108)56-152-102-78(115-60(6)129)88(143)94(70(52-123)157-102)161-109-93(148)101(96(72(54-125)159-109)163-103-76(113-58(4)127)86(141)81(136)66(48-119)153-103)168-111(110(149)150)46-64(132)75(112-57(3)126)98(167-111)80(135)65(133)47-118/h22-23,42,44,62-73,75-109,118-125,131-133,135-148H,8-21,24-41,43,45-56H2,1-7H3,(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,134)(H,149,150)/b23-22-,44-42+/t62-,63+,64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,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-/m0/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[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](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C111H194N6O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(134)117-62(63(131)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-151-106-90(145)89(144)95(71(53-124)158-106)162-108-92(147)100(166-107-91(146)99(84(139)69(51-122)156-107)165-105-79(116-61(7)130)97(83(138)68(50-121)155-105)164-104-77(114-59(5)128)87(142)82(137)67(49-120)154-104)85(140)73(160-108)56-152-102-78(115-60(6)129)88(143)94(70(52-123)157-102)161-109-93(148)101(96(72(54-125)159-109)163-103-76(113-58(4)127)86(141)81(136)66(48-119)153-103)168-111(110(149)150)46-64(132)75(112-57(3)126)98(167-111)80(135)65(133)47-118/h22-23,42,44,62-73,75-109,118-125,131-133,135-148H,8-21,24-41,43,45-56H2,1-7H3,(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,134)(H,149,150)/b23-22-,44-42+/t62-,63+,64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,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-/m0/s1 |
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| 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:74](=[N:117][C@@H:62]([CH2:55][O:151][C@H:106]1[C@H:90]([OH:145])[C@@H:89]([OH:144])[C@H:95]([O:162][C@H:108]2[C@H:92]([OH:147])[C@@H:100]([O:166][C@@H:107]3[C@H:91]([OH:146])[C@@H:99]([O:165][C@H:105]4[C@H:79]([N:116]=[C:61]([CH3:7])[OH:130])[C@@H:97]([O:164][C@@H:104]5[C@H:77]([N:114]=[C:59]([CH3:5])[OH:128])[C@@H:87]([OH:142])[C@@H:82]([OH:137])[C@@H:67]([CH2:49][OH:120])[O:154]5)[C@@H:83]([OH:138])[C@@H:68]([CH2:50][OH:121])[O:155]4)[C@@H:84]([OH:139])[C@@H:69]([CH2:51][OH:122])[O:156]3)[C@@H:85]([OH:140])[C@@H:73]([CH2:56][O:152][C@H:102]3[C@H:78]([N:115]=[C:60]([CH3:6])[OH:129])[C@@H:88]([OH:143])[C@H:94]([O:161][C@H:109]4[C@H:93]([OH:148])[C@@H:101]([O:168][C@:111]5([C:110](=[O:149])[OH:150])[CH2:46][C@H:64]([OH:132])[C@@H:75]([N:112]=[C:57]([CH3:3])[OH:126])[C@H:98]([C@@H:80]([C@@H:65]([CH2:47][OH:118])[OH:133])[OH:135])[O:167]5)[C@@H:96]([O:163][C@H:103]5[C@H:76]([N:113]=[C:58]([CH3:4])[OH:127])[C@@H:86]([OH:141])[C@@H:81]([OH:136])[C@@H:66]([CH2:48][OH:119])[O:153]5)[C@@H:72]([CH2:54][OH:125])[O:159]4)[C@@H:70]([CH2:52][OH:123])[O:157]3)[O:160]2)[C@@H:71]([CH2:53][OH:124])[O:158]1)[C@@H:63](/[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:131])[OH:134] |
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