| Properties | Image |
|---|
| MNX_ID | MNXM27408 |
 |
| reference | lipidmapsM:LMSP0601DN08 |
| formula | C101H178N4O45 |
| global charge | 0 |
| mol weight | 2168.518 |
| InChIKey | MHTFUOICUYITHM-ZKKKCGNZSA-N |
| InChI | InChI=1S/C101H178N4O45/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(118)105-58(59(115)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-135-95-83(130)80(127)87(65(50-110)142-95)145-98-84(131)91(76(123)67(143-98)53-136-93-70(103-56(5)113)77(124)86(64(49-109)140-93)144-97-82(129)79(126)74(121)62(47-107)138-97)148-94-71(104-57(6)114)90(88(66(51-111)141-94)146-96-81(128)78(125)72(119)54(3)137-96)147-99-85(132)92(75(122)63(48-108)139-99)150-101(100(133)134)45-60(116)69(102-55(4)112)89(149-101)73(120)61(117)46-106/h21-22,41,43,54,58-67,69-99,106-111,115-117,119-132H,7-20,23-40,42,44-53H2,1-6H3,(H,102,112)(H,103,113)(H,104,114)(H,105,118)(H,133,134)/b22-21-,43-41+/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+,101+/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[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]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](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]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C101H178N4O45/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(118)105-58(59(115)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-135-95-83(130)80(127)87(65(50-110)142-95)145-98-84(131)91(76(123)67(143-98)53-136-93-70(103-56(5)113)77(124)86(64(49-109)140-93)144-97-82(129)79(126)74(121)62(47-107)138-97)148-94-71(104-57(6)114)90(88(66(51-111)141-94)146-96-81(128)78(125)72(119)54(3)137-96)147-99-85(132)92(75(122)63(48-108)139-99)150-101(100(133)134)45-60(116)69(102-55(4)112)89(149-101)73(120)61(117)46-106/h21-22,41,43,54,58-67,69-99,106-111,115-117,119-132H,7-20,23-40,42,44-53H2,1-6H3,(H,102,112)(H,103,113)(H,104,114)(H,105,118)(H,133,134)/b22-21-,43-41+/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+,101+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19]/[CH:21]=[CH: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:105][C@@H:58]([CH2:52][O:135][C@H:95]1[C@H:83]([OH:130])[C@@H:80]([OH:127])[C@H:87]([O:145][C@H:98]2[C@H:84]([OH:131])[C@@H:91]([O:148][C@H:94]3[C@H:71]([N:104]=[C:57]([CH3:6])[OH:114])[C@@H:90]([O:147][C@H:99]4[C@H:85]([OH:132])[C@@H:92]([O:150][C@:101]5([C:100](=[O:133])[OH:134])[CH2:45][C@H:60]([OH:116])[C@@H:69]([N:102]=[C:55]([CH3:4])[OH:112])[C@H:89]([C@@H:73]([C@@H:61]([CH2:46][OH:106])[OH:117])[OH:120])[O:149]5)[C@@H:75]([OH:122])[C@@H:63]([CH2:48][OH:108])[O:139]4)[C@H:88]([O:146][C@@H:96]4[C@@H:81]([OH:128])[C@H:78]([OH:125])[C@H:72]([OH:119])[C@@H:54]([CH3:3])[O:137]4)[C@@H:66]([CH2:51][OH:111])[O:141]3)[C@@H:76]([OH:123])[C@@H:67]([CH2:53][O:136][C@H:93]3[C@H:70]([N:103]=[C:56]([CH3:5])[OH:113])[C@@H:77]([OH:124])[C@H:86]([O:144][C@H:97]4[C@H:82]([OH:129])[C@@H:79]([OH:126])[C@@H:74]([OH:121])[C@@H:62]([CH2:47][OH:107])[O:138]4)[C@@H:64]([CH2:49][OH:109])[O:140]3)[O:143]2)[C@@H:65]([CH2:50][OH:110])[O:142]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:115])[OH:118] |
|