| Properties | Image |
|---|
| MNX_ID | MNXM28134 |
 |
| reference | lipidmapsM:LMSP0505AJ07 |
| formula | C102H180N4O46 |
| global charge | 0 |
| mol weight | 2198.544 |
| InChIKey | ALFKJXPRNZJORX-RDEKNHSISA-N |
| InChI | InChI=1S/C102H180N4O46/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(118)106-57(58(117)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)51-135-97-84(133)81(130)87(65(50-113)144-97)145-100-85(134)89(74(123)61(46-109)140-100)148-95-68(104-55(6)115)78(127)86(64(49-112)143-95)146-101-92(151-98-82(131)79(128)70(119)52(3)136-98)91(76(125)62(47-110)141-101)150-96-69(105-56(7)116)88(73(122)60(45-108)139-96)147-102-93(152-99-83(132)80(129)71(120)53(4)137-99)90(75(124)63(48-111)142-102)149-94-67(103-54(5)114)77(126)72(121)59(44-107)138-94/h22-23,40,42,52-53,57-65,67-102,107-113,117,119-134H,8-21,24-39,41,43-51H2,1-7H3,(H,103,114)(H,104,115)(H,105,116)(H,106,118)/b23-22-,42-40+/t52-,53-,57+,58-,59-,60-,61-,62-,63-,64-,65-,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+/m1/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=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](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=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]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[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/C102H180N4O46/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(118)106-57(58(117)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)51-135-97-84(133)81(130)87(65(50-113)144-97)145-100-85(134)89(74(123)61(46-109)140-100)148-95-68(104-55(6)115)78(127)86(64(49-112)143-95)146-101-92(151-98-82(131)79(128)70(119)52(3)136-98)91(76(125)62(47-110)141-101)150-96-69(105-56(7)116)88(73(122)60(45-108)139-96)147-102-93(152-99-83(132)80(129)71(120)53(4)137-99)90(75(124)63(48-111)142-102)149-94-67(103-54(5)114)77(126)72(121)59(44-107)138-94/h22-23,40,42,52-53,57-65,67-102,107-113,117,119-134H,8-21,24-39,41,43-51H2,1-7H3,(H,103,114)(H,104,115)(H,105,116)(H,106,118)/b23-22-,42-40+/t52-,53-,57+,58-,59-,60-,61-,62-,63-,64-,65-,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+/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][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][C:66](=[N:106][C@@H:57]([CH2:51][O:135][C@H:97]1[C@H:84]([OH:133])[C@@H:81]([OH:130])[C@H:87]([O:145][C@H:100]2[C@H:85]([OH:134])[C@@H:89]([O:148][C@H:95]3[C@H:68]([N:104]=[C:55]([CH3:6])[OH:115])[C@@H:78]([OH:127])[C@H:86]([O:146][C@H:101]4[C@H:92]([O:151][C@@H:98]5[C@@H:82]([OH:131])[C@H:79]([OH:128])[C@H:70]([OH:119])[C@@H:52]([CH3:3])[O:136]5)[C@@H:91]([O:150][C@@H:96]5[C@H:69]([N:105]=[C:56]([CH3:7])[OH:116])[C@@H:88]([O:147][C@H:102]6[C@H:93]([O:152][C@@H:99]7[C@@H:83]([OH:132])[C@H:80]([OH:129])[C@H:71]([OH:120])[C@@H:53]([CH3:4])[O:137]7)[C@@H:90]([O:149][C@@H:94]7[C@H:67]([N:103]=[C:54]([CH3:5])[OH:114])[C@@H:77]([OH:126])[C@@H:72]([OH:121])[C@@H:59]([CH2:44][OH:107])[O:138]7)[C@@H:75]([OH:124])[C@@H:63]([CH2:48][OH:111])[O:142]6)[C@@H:73]([OH:122])[C@@H:60]([CH2:45][OH:108])[O:139]5)[C@@H:76]([OH:125])[C@@H:62]([CH2:47][OH:110])[O:141]4)[C@@H:64]([CH2:49][OH:112])[O:143]3)[C@@H:74]([OH:123])[C@@H:61]([CH2:46][OH:109])[O:140]2)[C@@H:65]([CH2:50][OH:113])[O:144]1)[C@@H:58](/[CH:42]=[CH:40]/[CH2:38][CH2:36][CH2:34][CH2:32][CH2:30][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:117])[OH:118] |
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