| Properties | Image |
|---|
| MNX_ID | MNXM27801 |
 |
| reference | lipidmapsM:LMSP0505BD05 |
| formula | C102H182N4O47 |
| global charge | 0 |
| mol weight | 2216.559 |
| InChIKey | HLDHFXQZIJVPOE-TUBORKBKSA-N |
| InChI | InChI=1S/C102H182N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(119)106-56(57(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-136-97-82(132)79(129)88(64(49-113)145-97)148-102-84(134)92(73(123)60(45-109)141-102)152-95-68(104-54(5)116)75(125)86(62(47-111)143-95)146-100-83(133)91(72(122)59(44-108)139-100)151-94-67(103-53(4)115)76(126)87(63(48-112)142-94)147-101-85(135)93(74(124)61(46-110)140-101)153-96-69(105-55(6)117)90(150-98-80(130)77(127)70(120)52(3)137-98)89(65(50-114)144-96)149-99-81(131)78(128)71(121)58(43-107)138-99/h39,41,52,56-65,67-102,107-114,118,120-135H,7-38,40,42-51H2,1-6H3,(H,103,115)(H,104,116)(H,105,117)(H,106,119)/b41-39+/t52-,56+,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 | 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]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[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]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C102H182N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(119)106-56(57(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-136-97-82(132)79(129)88(64(49-113)145-97)148-102-84(134)92(73(123)60(45-109)141-102)152-95-68(104-54(5)116)75(125)86(62(47-111)143-95)146-100-83(133)91(72(122)59(44-108)139-100)151-94-67(103-53(4)115)76(126)87(63(48-112)142-94)147-101-85(135)93(74(124)61(46-110)140-101)153-96-69(105-55(6)117)90(150-98-80(130)77(127)70(120)52(3)137-98)89(65(50-114)144-96)149-99-81(131)78(128)71(121)58(43-107)138-99/h39,41,52,56-65,67-102,107-114,118,120-135H,7-38,40,42-51H2,1-6H3,(H,103,115)(H,104,116)(H,105,117)(H,106,119)/b41-39+/t52-,56+,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][CH2:7][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][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:66](=[N:106][C@@H:56]([CH2:51][O:136][C@H:97]1[C@H:82]([OH:132])[C@@H:79]([OH:129])[C@H:88]([O:148][C@H:102]2[C@H:84]([OH:134])[C@@H:92]([O:152][C@H:95]3[C@H:68]([N:104]=[C:54]([CH3:5])[OH:116])[C@@H:75]([OH:125])[C@H:86]([O:146][C@H:100]4[C@H:83]([OH:133])[C@@H:91]([O:151][C@H:94]5[C@H:67]([N:103]=[C:53]([CH3:4])[OH:115])[C@@H:76]([OH:126])[C@H:87]([O:147][C@H:101]6[C@H:85]([OH:135])[C@@H:93]([O:153][C@H:96]7[C@H:69]([N:105]=[C:55]([CH3:6])[OH:117])[C@@H:90]([O:150][C@@H:98]8[C@@H:80]([OH:130])[C@H:77]([OH:127])[C@H:70]([OH:120])[C@@H:52]([CH3:3])[O:137]8)[C@H:89]([O:149][C@H:99]8[C@H:81]([OH:131])[C@@H:78]([OH:128])[C@@H:71]([OH:121])[C@@H:58]([CH2:43][OH:107])[O:138]8)[C@@H:65]([CH2:50][OH:114])[O:144]7)[C@@H:74]([OH:124])[C@@H:61]([CH2:46][OH:110])[O:140]6)[C@@H:63]([CH2:48][OH:112])[O:142]5)[C@@H:72]([OH:122])[C@@H:59]([CH2:44][OH:108])[O:139]4)[C@@H:62]([CH2:47][OH:111])[O:143]3)[C@@H:73]([OH:123])[C@@H:60]([CH2:45][OH:109])[O:141]2)[C@@H:64]([CH2:49][OH:113])[O:145]1)[C@@H:57](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:118])[OH:119] |
|