| Properties | Image |
|---|
| MNX_ID | MNXM28368 |
 |
| reference | lipidmapsM:LMSP0601DN05 |
| formula | C99H176N4O45 |
| global charge | 0 |
| mol weight | 2142.48 |
| InChIKey | RHGKBOJXAVIWKG-VBBQXZAFSA-N |
| InChI | InChI=1S/C99H176N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(116)103-56(57(113)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-133-93-81(128)78(125)85(63(48-108)140-93)143-96-82(129)89(74(121)65(141-96)51-134-91-68(101-54(5)111)75(122)84(62(47-107)138-91)142-95-80(127)77(124)72(119)60(45-105)136-95)146-92-69(102-55(6)112)88(86(64(49-109)139-92)144-94-79(126)76(123)70(117)52(3)135-94)145-97-83(130)90(73(120)61(46-106)137-97)148-99(98(131)132)43-58(114)67(100-53(4)110)87(147-99)71(118)59(115)44-104/h39,41,52,56-65,67-97,104-109,113-115,117-130H,7-38,40,42-51H2,1-6H3,(H,100,110)(H,101,111)(H,102,112)(H,103,116)(H,131,132)/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+,99+/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]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)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C99H176N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(116)103-56(57(113)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-133-93-81(128)78(125)85(63(48-108)140-93)143-96-82(129)89(74(121)65(141-96)51-134-91-68(101-54(5)111)75(122)84(62(47-107)138-91)142-95-80(127)77(124)72(119)60(45-105)136-95)146-92-69(102-55(6)112)88(86(64(49-109)139-92)144-94-79(126)76(123)70(117)52(3)135-94)145-97-83(130)90(73(120)61(46-106)137-97)148-99(98(131)132)43-58(114)67(100-53(4)110)87(147-99)71(118)59(115)44-104/h39,41,52,56-65,67-97,104-109,113-115,117-130H,7-38,40,42-51H2,1-6H3,(H,100,110)(H,101,111)(H,102,112)(H,103,116)(H,131,132)/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+,99+/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:103][C@@H:56]([CH2:50][O:133][C@H:93]1[C@H:81]([OH:128])[C@@H:78]([OH:125])[C@H:85]([O:143][C@H:96]2[C@H:82]([OH:129])[C@@H:89]([O:146][C@H:92]3[C@H:69]([N:102]=[C:55]([CH3:6])[OH:112])[C@@H:88]([O:145][C@H:97]4[C@H:83]([OH:130])[C@@H:90]([O:148][C@:99]5([C:98](=[O:131])[OH:132])[CH2:43][C@H:58]([OH:114])[C@@H:67]([N:100]=[C:53]([CH3:4])[OH:110])[C@H:87]([C@@H:71]([C@@H:59]([CH2:44][OH:104])[OH:115])[OH:118])[O:147]5)[C@@H:73]([OH:120])[C@@H:61]([CH2:46][OH:106])[O:137]4)[C@H:86]([O:144][C@@H:94]4[C@@H:79]([OH:126])[C@H:76]([OH:123])[C@H:70]([OH:117])[C@@H:52]([CH3:3])[O:135]4)[C@@H:64]([CH2:49][OH:109])[O:139]3)[C@@H:74]([OH:121])[C@@H:65]([CH2:51][O:134][C@H:91]3[C@H:68]([N:101]=[C:54]([CH3:5])[OH:111])[C@@H:75]([OH:122])[C@H:84]([O:142][C@H:95]4[C@H:80]([OH:127])[C@@H:77]([OH:124])[C@@H:72]([OH:119])[C@@H:60]([CH2:45][OH:105])[O:136]4)[C@@H:62]([CH2:47][OH:107])[O:138]3)[O:141]2)[C@@H:63]([CH2:48][OH:108])[O:140]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:113])[OH:116] |
|