| Properties | Image |
|---|
| MNX_ID | MNXM23573 |
 |
| reference | lipidmapsM:LMSP0505AE05 |
| formula | C80H146N2O32 |
| global charge | 0 |
| mol weight | 1648.03 |
| InChIKey | AHFQOCPNWXKMTO-KZAKXLKJSA-N |
| InChI | InChI=1S/C80H146N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(90)82-49(50(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-103-76-68(101)65(98)71(55(45-87)109-76)110-79-69(102)72(60(93)52(42-84)106-79)112-75-57(81-48(4)88)62(95)70(54(44-86)108-75)111-80-74(114-77-66(99)63(96)58(91)47(3)104-77)73(61(94)53(43-85)107-80)113-78-67(100)64(97)59(92)51(41-83)105-78/h37,39,47,49-55,57-80,83-87,89,91-102H,5-36,38,40-46H2,1-4H3,(H,81,88)(H,82,90)/b39-37+/t47-,49+,50-,51-,52-,53-,54-,55-,57-,58-,59+,60+,61+,62-,63-,64+,65-,66+,67-,68-,69-,70-,71-,72+,73+,74-,75+,76-,77-,78-,79+,80+/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](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](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/C80H146N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(90)82-49(50(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-103-76-68(101)65(98)71(55(45-87)109-76)110-79-69(102)72(60(93)52(42-84)106-79)112-75-57(81-48(4)88)62(95)70(54(44-86)108-75)111-80-74(114-77-66(99)63(96)58(91)47(3)104-77)73(61(94)53(43-85)107-80)113-78-67(100)64(97)59(92)51(41-83)105-78/h37,39,47,49-55,57-80,83-87,89,91-102H,5-36,38,40-46H2,1-4H3,(H,81,88)(H,82,90)/b39-37+/t47-,49+,50-,51-,52-,53-,54-,55-,57-,58-,59+,60+,61+,62-,63-,64+,65-,66+,67-,68-,69-,70-,71-,72+,73+,74-,75+,76-,77-,78-,79+,80+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][C:56](=[N:82][C@@H:49]([CH2:46][O:103][C@H:76]1[C@H:68]([OH:101])[C@@H:65]([OH:98])[C@H:71]([O:110][C@H:79]2[C@H:69]([OH:102])[C@@H:72]([O:112][C@H:75]3[C@H:57]([N:81]=[C:48]([CH3:4])[OH:88])[C@@H:62]([OH:95])[C@H:70]([O:111][C@H:80]4[C@H:74]([O:114][C@@H:77]5[C@@H:66]([OH:99])[C@H:63]([OH:96])[C@H:58]([OH:91])[C@@H:47]([CH3:3])[O:104]5)[C@@H:73]([O:113][C@@H:78]5[C@H:67]([OH:100])[C@@H:64]([OH:97])[C@@H:59]([OH:92])[C@@H:51]([CH2:41][OH:83])[O:105]5)[C@@H:61]([OH:94])[C@@H:53]([CH2:43][OH:85])[O:107]4)[C@@H:54]([CH2:44][OH:86])[O:108]3)[C@@H:60]([OH:93])[C@@H:52]([CH2:42][OH:84])[O:106]2)[C@@H:55]([CH2:45][OH:87])[O:109]1)[C@@H:50](/[CH:39]=[CH:37]/[CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:89])[OH:90] |
|