| Properties | Image |
|---|
| MNX_ID | MNXM25708 |
 |
| reference | lipidmapsM:LMSP0601EN08 |
| formula | C107H188N4O49 |
| global charge | 0 |
| mol weight | 2314.66 |
| InChIKey | HNMHNZIXJQQROO-QNKYKRAUSA-N |
| InChI | InChI=1S/C107H188N4O49/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(125)111-60(61(122)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-143-100-85(137)82(134)89(67(51-116)151-100)152-103-86(138)95(77(129)64(48-113)146-103)157-98-72(109-58(6)120)93(155-102-84(136)81(133)75(127)56(4)145-102)91(69(53-118)150-98)154-104-87(139)96(78(130)65(49-114)147-104)158-99-73(110-59(7)121)94(90(68(52-117)149-99)153-101-83(135)80(132)74(126)55(3)144-101)156-105-88(140)97(79(131)66(50-115)148-105)160-107(106(141)142)46-62(123)71(108-57(5)119)92(159-107)76(128)63(124)47-112/h22-23,42,44,55-56,60-69,71-105,112-118,122-124,126-140H,8-21,24-41,43,45-54H2,1-7H3,(H,108,119)(H,109,120)(H,110,121)(H,111,125)(H,141,142)/b23-22-,44-42+/t55-,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+,107+/m1/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](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](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[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)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C107H188N4O49/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(125)111-60(61(122)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-143-100-85(137)82(134)89(67(51-116)151-100)152-103-86(138)95(77(129)64(48-113)146-103)157-98-72(109-58(6)120)93(155-102-84(136)81(133)75(127)56(4)145-102)91(69(53-118)150-98)154-104-87(139)96(78(130)65(49-114)147-104)158-99-73(110-59(7)121)94(90(68(52-117)149-99)153-101-83(135)80(132)74(126)55(3)144-101)156-105-88(140)97(79(131)66(50-115)148-105)160-107(106(141)142)46-62(123)71(108-57(5)119)92(159-107)76(128)63(124)47-112/h22-23,42,44,55-56,60-69,71-105,112-118,122-124,126-140H,8-21,24-41,43,45-54H2,1-7H3,(H,108,119)(H,109,120)(H,110,121)(H,111,125)(H,141,142)/b23-22-,44-42+/t55-,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+,107+/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][CH2:30][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][CH2:45][C:70](=[N:111][C@@H:60]([CH2:54][O:143][C@H:100]1[C@H:85]([OH:137])[C@@H:82]([OH:134])[C@H:89]([O:152][C@H:103]2[C@H:86]([OH:138])[C@@H:95]([O:157][C@H:98]3[C@H:72]([N:109]=[C:58]([CH3:6])[OH:120])[C@@H:93]([O:155][C@@H:102]4[C@@H:84]([OH:136])[C@H:81]([OH:133])[C@H:75]([OH:127])[C@@H:56]([CH3:4])[O:145]4)[C@H:91]([O:154][C@H:104]4[C@H:87]([OH:139])[C@@H:96]([O:158][C@H:99]5[C@H:73]([N:110]=[C:59]([CH3:7])[OH:121])[C@@H:94]([O:156][C@H:105]6[C@H:88]([OH:140])[C@@H:97]([O:160][C@:107]7([C:106](=[O:141])[OH:142])[CH2:46][C@H:62]([OH:123])[C@@H:71]([N:108]=[C:57]([CH3:5])[OH:119])[C@H:92]([C@@H:76]([C@@H:63]([CH2:47][OH:112])[OH:124])[OH:128])[O:159]7)[C@@H:79]([OH:131])[C@@H:66]([CH2:50][OH:115])[O:148]6)[C@H:90]([O:153][C@@H:101]6[C@@H:83]([OH:135])[C@H:80]([OH:132])[C@H:74]([OH:126])[C@@H:55]([CH3:3])[O:144]6)[C@@H:68]([CH2:52][OH:117])[O:149]5)[C@@H:78]([OH:130])[C@@H:65]([CH2:49][OH:114])[O:147]4)[C@@H:69]([CH2:53][OH:118])[O:150]3)[C@@H:77]([OH:129])[C@@H:64]([CH2:48][OH:113])[O:146]2)[C@@H:67]([CH2:51][OH:116])[O:151]1)[C@@H:61](/[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:122])[OH:125] |
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