| Properties | Image |
|---|
| MNX_ID | MNXM28985 |
 |
| reference | lipidmapsM:LMSP0504BB03 |
| formula | C104H184N4O51 |
| global charge | 0 |
| mol weight | 2306.593 |
| InChIKey | QPCAMRJZRJCVHU-CTQGTXIKSA-N |
| InChI | InChI=1S/C104H184N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-64(120)108-54(55(119)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)47-140-98-84(137)81(134)88(62(46-115)150-98)152-101-85(138)91(74(127)60(44-113)146-101)156-96-66(106-52(6)117)89(72(125)58(42-111)144-96)154-102-86(139)92(157-97-67(107-53(7)118)90(73(126)59(43-112)145-97)155-104-94(80(133)71(124)57(41-110)148-104)159-100-83(136)78(131)69(122)50(4)143-100)75(128)63(151-102)48-141-95-65(105-51(5)116)76(129)87(61(45-114)149-95)153-103-93(79(132)70(123)56(40-109)147-103)158-99-82(135)77(130)68(121)49(3)142-99/h36,38,49-50,54-63,65-104,109-115,119,121-139H,8-35,37,39-48H2,1-7H3,(H,105,116)(H,106,117)(H,107,118)(H,108,120)/b38-36+/t49-,50-,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-,69-,70+,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+/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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[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]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C104H184N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-64(120)108-54(55(119)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)47-140-98-84(137)81(134)88(62(46-115)150-98)152-101-85(138)91(74(127)60(44-113)146-101)156-96-66(106-52(6)117)89(72(125)58(42-111)144-96)154-102-86(139)92(157-97-67(107-53(7)118)90(73(126)59(43-112)145-97)155-104-94(80(133)71(124)57(41-110)148-104)159-100-83(136)78(131)69(122)50(4)143-100)75(128)63(151-102)48-141-95-65(105-51(5)116)76(129)87(61(45-114)149-95)153-103-93(79(132)70(123)56(40-109)147-103)158-99-82(135)77(130)68(121)49(3)142-99/h36,38,49-50,54-63,65-104,109-115,119,121-139H,8-35,37,39-48H2,1-7H3,(H,105,116)(H,106,117)(H,107,118)(H,108,120)/b38-36+/t49-,50-,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-,69-,70+,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+/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][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][C:64](=[N:108][C@@H:54]([CH2:47][O:140][C@H:98]1[C@H:84]([OH:137])[C@@H:81]([OH:134])[C@H:88]([O:152][C@H:101]2[C@H:85]([OH:138])[C@@H:91]([O:156][C@H:96]3[C@H:66]([N:106]=[C:52]([CH3:6])[OH:117])[C@@H:89]([O:154][C@H:102]4[C@H:86]([OH:139])[C@@H:92]([O:157][C@H:97]5[C@H:67]([N:107]=[C:53]([CH3:7])[OH:118])[C@@H:90]([O:155][C@H:104]6[C@H:94]([O:159][C@@H:100]7[C@@H:83]([OH:136])[C@H:78]([OH:131])[C@H:69]([OH:122])[C@@H:50]([CH3:4])[O:143]7)[C@@H:80]([OH:133])[C@@H:71]([OH:124])[C@@H:57]([CH2:41][OH:110])[O:148]6)[C@H:73]([OH:126])[C@@H:59]([CH2:43][OH:112])[O:145]5)[C@@H:75]([OH:128])[C@@H:63]([CH2:48][O:141][C@H:95]5[C@H:65]([N:105]=[C:51]([CH3:5])[OH:116])[C@@H:76]([OH:129])[C@H:87]([O:153][C@H:103]6[C@H:93]([O:158][C@@H:99]7[C@@H:82]([OH:135])[C@H:77]([OH:130])[C@H:68]([OH:121])[C@@H:49]([CH3:3])[O:142]7)[C@@H:79]([OH:132])[C@@H:70]([OH:123])[C@@H:56]([CH2:40][OH:109])[O:147]6)[C@@H:61]([CH2:45][OH:114])[O:149]5)[O:151]4)[C@H:72]([OH:125])[C@@H:58]([CH2:42][OH:111])[O:144]3)[C@@H:74]([OH:127])[C@@H:60]([CH2:44][OH:113])[O:146]2)[C@@H:62]([CH2:46][OH:115])[O:150]1)[C@@H:55](/[CH:38]=[CH:36]/[CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:119])[OH:120] |
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