| Properties | Image |
|---|
| MNX_ID | MNXM28188 |
 |
| reference | lipidmapsM:LMSP0504BA06 |
| formula | C104H186N4O47 |
| global charge | 0 |
| mol weight | 2244.613 |
| InChIKey | ALUDKVZMZWWUAM-YKQYWPFYSA-N |
| InChI | InChI=1S/C104H186N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(120)108-58(59(119)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-138-99-86(135)83(132)90(66(51-115)147-99)150-102-87(136)93(77(126)64(49-113)144-102)153-97-70(106-56(5)117)91(75(124)62(47-111)141-97)151-103-88(137)94(78(127)67(148-103)53-139-96-69(105-55(4)116)79(128)89(65(50-114)146-96)149-101-85(134)81(130)73(122)60(45-109)143-101)154-98-71(107-57(6)118)92(76(125)63(48-112)142-98)152-104-95(82(131)74(123)61(46-110)145-104)155-100-84(133)80(129)72(121)54(3)140-100/h41,43,54,58-67,69-104,109-115,119,121-137H,7-40,42,44-53H2,1-6H3,(H,105,116)(H,106,117)(H,107,118)(H,108,120)/b43-41+/t54-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,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](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)CCCCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C104H186N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(120)108-58(59(119)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-138-99-86(135)83(132)90(66(51-115)147-99)150-102-87(136)93(77(126)64(49-113)144-102)153-97-70(106-56(5)117)91(75(124)62(47-111)141-97)151-103-88(137)94(78(127)67(148-103)53-139-96-69(105-55(4)116)79(128)89(65(50-114)146-96)149-101-85(134)81(130)73(122)60(45-109)143-101)154-98-71(107-57(6)118)92(76(125)63(48-112)142-98)152-104-95(82(131)74(123)61(46-110)145-104)155-100-84(133)80(129)72(121)54(3)140-100/h41,43,54,58-67,69-104,109-115,119,121-137H,7-40,42,44-53H2,1-6H3,(H,105,116)(H,106,117)(H,107,118)(H,108,120)/b43-41+/t54-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,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][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][CH2:44][C:68](=[N:108][C@@H:58]([CH2:52][O:138][C@H:99]1[C@H:86]([OH:135])[C@@H:83]([OH:132])[C@H:90]([O:150][C@H:102]2[C@H:87]([OH:136])[C@@H:93]([O:153][C@H:97]3[C@H:70]([N:106]=[C:56]([CH3:5])[OH:117])[C@@H:91]([O:151][C@H:103]4[C@H:88]([OH:137])[C@@H:94]([O:154][C@H:98]5[C@H:71]([N:107]=[C:57]([CH3:6])[OH:118])[C@@H:92]([O:152][C@H:104]6[C@H:95]([O:155][C@@H:100]7[C@@H:84]([OH:133])[C@H:80]([OH:129])[C@H:72]([OH:121])[C@@H:54]([CH3:3])[O:140]7)[C@@H:82]([OH:131])[C@@H:74]([OH:123])[C@@H:61]([CH2:46][OH:110])[O:145]6)[C@H:76]([OH:125])[C@@H:63]([CH2:48][OH:112])[O:142]5)[C@@H:78]([OH:127])[C@@H:67]([CH2:53][O:139][C@H:96]5[C@H:69]([N:105]=[C:55]([CH3:4])[OH:116])[C@@H:79]([OH:128])[C@H:89]([O:149][C@H:101]6[C@H:85]([OH:134])[C@@H:81]([OH:130])[C@@H:73]([OH:122])[C@@H:60]([CH2:45][OH:109])[O:143]6)[C@@H:65]([CH2:50][OH:114])[O:146]5)[O:148]4)[C@H:75]([OH:124])[C@@H:62]([CH2:47][OH:111])[O:141]3)[C@@H:77]([OH:126])[C@@H:64]([CH2:49][OH:113])[O:144]2)[C@@H:66]([CH2:51][OH:115])[O:147]1)[C@@H:59](/[CH:43]=[CH:41]/[CH2:39][CH2:37][CH2:35][CH2:33][CH2:31][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:119])[OH:120] |
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