| Properties | Image |
|---|
| MNX_ID | MNXM24054 |
 |
| reference | lipidmapsM:LMSP0601GI02 |
| formula | C93H164N4O45 |
| global charge | 0 |
| mol weight | 2058.318 |
| InChIKey | VUWSSEMAHKLFMQ-AJBDJKBPSA-N |
| InChI | InChI=1S/C93H164N4O45/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(111)97-50(51(108)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-127-87-73(121)71(119)77(57(42-102)133-87)135-91-76(124)84(79(59(44-104)134-91)136-85-62(95-48(5)106)69(117)66(114)54(39-99)129-85)140-89-74(122)82(67(115)55(40-100)130-89)139-86-63(96-49(6)107)81(138-88-72(120)70(118)64(112)46(3)128-88)78(58(43-103)132-86)137-90-75(123)83(68(116)56(41-101)131-90)142-93(92(125)126)37-52(109)61(94-47(4)105)80(141-93)65(113)53(110)38-98/h33,35,46,50-59,61-91,98-104,108-110,112-124H,7-32,34,36-45H2,1-6H3,(H,94,105)(H,95,106)(H,96,107)(H,97,111)(H,125,126)/b35-33+/t46-,50+,51-,52+,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65-,66+,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+,93+/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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]5O)[C@H](O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C93H164N4O45/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(111)97-50(51(108)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-127-87-73(121)71(119)77(57(42-102)133-87)135-91-76(124)84(79(59(44-104)134-91)136-85-62(95-48(5)106)69(117)66(114)54(39-99)129-85)140-89-74(122)82(67(115)55(40-100)130-89)139-86-63(96-49(6)107)81(138-88-72(120)70(118)64(112)46(3)128-88)78(58(43-103)132-86)137-90-75(123)83(68(116)56(41-101)131-90)142-93(92(125)126)37-52(109)61(94-47(4)105)80(141-93)65(113)53(110)38-98/h33,35,46,50-59,61-91,98-104,108-110,112-124H,7-32,34,36-45H2,1-6H3,(H,94,105)(H,95,106)(H,96,107)(H,97,111)(H,125,126)/b35-33+/t46-,50+,51-,52+,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65-,66+,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+,93+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][C:60](=[N:97][C@@H:50]([CH2:45][O:127][C@H:87]1[C@H:73]([OH:121])[C@@H:71]([OH:119])[C@H:77]([O:135][C@H:91]2[C@H:76]([OH:124])[C@@H:84]([O:140][C@@H:89]3[C@H:74]([OH:122])[C@@H:82]([O:139][C@H:86]4[C@H:63]([N:96]=[C:49]([CH3:6])[OH:107])[C@@H:81]([O:138][C@@H:88]5[C@@H:72]([OH:120])[C@H:70]([OH:118])[C@H:64]([OH:112])[C@@H:46]([CH3:3])[O:128]5)[C@H:78]([O:137][C@H:90]5[C@H:75]([OH:123])[C@@H:83]([O:142][C@:93]6([C:92](=[O:125])[OH:126])[CH2:37][C@H:52]([OH:109])[C@@H:61]([N:94]=[C:47]([CH3:4])[OH:105])[C@H:80]([C@@H:65]([C@@H:53]([CH2:38][OH:98])[OH:110])[OH:113])[O:141]6)[C@@H:68]([OH:116])[C@@H:56]([CH2:41][OH:101])[O:131]5)[C@@H:58]([CH2:43][OH:103])[O:132]4)[C@@H:67]([OH:115])[C@@H:55]([CH2:40][OH:100])[O:130]3)[C@@H:79]([O:136][C@H:85]3[C@H:62]([N:95]=[C:48]([CH3:5])[OH:106])[C@@H:69]([OH:117])[C@@H:66]([OH:114])[C@@H:54]([CH2:39][OH:99])[O:129]3)[C@@H:59]([CH2:44][OH:104])[O:134]2)[C@@H:57]([CH2:42][OH:102])[O:133]1)[C@@H:51](/[CH:35]=[CH:33]/[CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:108])[OH:111] |
|