| Properties | Image |
|---|
| MNX_ID | MNXM24773 |
 |
| reference | lipidmapsM:LMSP0601BI06 |
| formula | C98H174N4O43 |
| global charge | 0 |
| mol weight | 2096.455 |
| InChIKey | KESFPSJTJJTAHD-HJKHRIPPSA-N |
| InChI | InChI=1S/C98H174N4O43/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(116)102-58(59(112)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-132-91-81(126)79(124)83(66(51-107)136-91)138-93-82(127)88(145-98(96(130)131)46-61(114)70(100-56(5)110)87(144-98)76(121)65(50-106)142-97(95(128)129)45-60(113)69(99-55(4)109)86(143-97)73(118)62(115)47-103)84(67(52-108)137-93)139-90-71(101-57(6)111)85(75(120)64(49-105)134-90)140-94-89(78(123)74(119)63(48-104)135-94)141-92-80(125)77(122)72(117)54(3)133-92/h41,43,54,58-67,69-94,103-108,112-115,117-127H,7-40,42,44-53H2,1-6H3,(H,99,109)(H,100,110)(H,101,111)(H,102,116)(H,128,129)(H,130,131)/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-,97+,98-/m0/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C98H174N4O43/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(116)102-58(59(112)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-132-91-81(126)79(124)83(66(51-107)136-91)138-93-82(127)88(145-98(96(130)131)46-61(114)70(100-56(5)110)87(144-98)76(121)65(50-106)142-97(95(128)129)45-60(113)69(99-55(4)109)86(143-97)73(118)62(115)47-103)84(67(52-108)137-93)139-90-71(101-57(6)111)85(75(120)64(49-105)134-90)140-94-89(78(123)74(119)63(48-104)135-94)141-92-80(125)77(122)72(117)54(3)133-92/h41,43,54,58-67,69-94,103-108,112-115,117-127H,7-40,42,44-53H2,1-6H3,(H,99,109)(H,100,110)(H,101,111)(H,102,116)(H,128,129)(H,130,131)/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-,97+,98-/m0/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:102][C@@H:58]([CH2:53][O:132][C@H:91]1[C@H:81]([OH:126])[C@@H:79]([OH:124])[C@H:83]([O:138][C@H:93]2[C@H:82]([OH:127])[C@@H:88]([O:145][C@:98]3([C:96](=[O:130])[OH:131])[CH2:46][C@H:61]([OH:114])[C@@H:70]([N:100]=[C:56]([CH3:5])[OH:110])[C@H:87]([C@@H:76]([C@@H:65]([CH2:50][OH:106])[O:142][C@:97]4([C:95](=[O:128])[OH:129])[CH2:45][C@H:60]([OH:113])[C@@H:69]([N:99]=[C:55]([CH3:4])[OH:109])[C@H:86]([C@@H:73]([C@@H:62]([CH2:47][OH:103])[OH:115])[OH:118])[O:143]4)[OH:121])[O:144]3)[C@@H:84]([O:139][C@H:90]3[C@H:71]([N:101]=[C:57]([CH3:6])[OH:111])[C@@H:85]([O:140][C@H:94]4[C@H:89]([O:141][C@@H:92]5[C@@H:80]([OH:125])[C@H:77]([OH:122])[C@H:72]([OH:117])[C@H:54]([CH3:3])[O:133]5)[C@@H:78]([OH:123])[C@@H:74]([OH:119])[C@@H:63]([CH2:48][OH:104])[O:135]4)[C@@H:75]([OH:120])[C@@H:64]([CH2:49][OH:105])[O:134]3)[C@@H:67]([CH2:52][OH:108])[O:137]2)[C@@H:66]([CH2:51][OH:107])[O:136]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:112])[OH:116] |
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