| Properties | Image |
|---|
| MNX_ID | MNXM23978 |
 |
| reference | lipidmapsM:LMSP0601CH04 |
| formula | C83H149N3O35 |
| global charge | 0 |
| mol weight | 1749.091 |
| InChIKey | ZVJOVAZMGYFSAT-VUMQOEPSSA-N |
| InChI | InChI=1S/C83H149N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(97)86-50(51(94)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-110-78-68(105)65(102)72(55(43-89)114-78)117-80-69(106)66(103)71(56(44-90)115-80)116-77-60(85-49(5)93)75(73(57(45-91)113-77)118-79-67(104)64(101)61(98)47(3)111-79)119-81-70(107)76(63(100)54(42-88)112-81)121-83(82(108)109)40-52(95)59(84-48(4)92)74(120-83)62(99)53(96)41-87/h36,38,47,50-57,59-81,87-91,94-96,98-107H,6-35,37,39-46H2,1-5H3,(H,84,92)(H,85,93)(H,86,97)(H,108,109)/b38-36+/t47-,50+,51-,52+,53-,54-,55-,56-,57-,59-,60-,61-,62-,63+,64-,65-,66-,67+,68-,69-,70-,71+,72-,73+,74-,75-,76+,77+,78-,79-,80+,81+,83+/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]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](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C83H149N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(97)86-50(51(94)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-110-78-68(105)65(102)72(55(43-89)114-78)117-80-69(106)66(103)71(56(44-90)115-80)116-77-60(85-49(5)93)75(73(57(45-91)113-77)118-79-67(104)64(101)61(98)47(3)111-79)119-81-70(107)76(63(100)54(42-88)112-81)121-83(82(108)109)40-52(95)59(84-48(4)92)74(120-83)62(99)53(96)41-87/h36,38,47,50-57,59-81,87-91,94-96,98-107H,6-35,37,39-46H2,1-5H3,(H,84,92)(H,85,93)(H,86,97)(H,108,109)/b38-36+/t47-,50+,51-,52+,53-,54-,55-,56-,57-,59-,60-,61-,62-,63+,64-,65-,66-,67+,68-,69-,70-,71+,72-,73+,74-,75-,76+,77+,78-,79-,80+,81+,83+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][C:58](=[N:86][C@@H:50]([CH2:46][O:110][C@H:78]1[C@H:68]([OH:105])[C@@H:65]([OH:102])[C@H:72]([O:117][C@H:80]2[C@H:69]([OH:106])[C@@H:66]([OH:103])[C@@H:71]([O:116][C@H:77]3[C@H:60]([N:85]=[C:49]([CH3:5])[OH:93])[C@@H:75]([O:119][C@H:81]4[C@H:70]([OH:107])[C@@H:76]([O:121][C@:83]5([C:82](=[O:108])[OH:109])[CH2:40][C@H:52]([OH:95])[C@@H:59]([N:84]=[C:48]([CH3:4])[OH:92])[C@H:74]([C@@H:62]([C@@H:53]([CH2:41][OH:87])[OH:96])[OH:99])[O:120]5)[C@@H:63]([OH:100])[C@@H:54]([CH2:42][OH:88])[O:112]4)[C@@H:73]([O:118][C@@H:79]4[C@@H:67]([OH:104])[C@H:64]([OH:101])[C@H:61]([OH:98])[C@@H:47]([CH3:3])[O:111]4)[C@@H:57]([CH2:45][OH:91])[O:113]3)[C@@H:56]([CH2:44][OH:90])[O:115]2)[C@@H:55]([CH2:43][OH:89])[O:114]1)[C@@H:51](/[CH:38]=[CH:36]/[CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:94])[OH:97] |
|