| Properties | Image |
|---|
| MNX_ID | MNXM29069 |
 |
| reference | lipidmapsM:LMSP0504AF04 |
| formula | C80H145N3O32 |
| global charge | 0 |
| mol weight | 1661.029 |
| InChIKey | GDZFUVJYZKWLQG-QIAOZXTCSA-N |
| InChI | InChI=1S/C80H145N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-56(92)83-49(50(91)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)45-104-77-68(102)66(100)70(55(44-88)110-77)111-79-69(103)72(62(96)53(42-86)108-79)113-76-58(82-48(5)90)71(61(95)52(41-85)107-76)112-80-74(115-78-67(101)65(99)59(93)46(3)105-78)73(63(97)54(43-87)109-80)114-75-57(81-47(4)89)64(98)60(94)51(40-84)106-75/h36,38,46,49-55,57-80,84-88,91,93-103H,6-35,37,39-45H2,1-5H3,(H,81,89)(H,82,90)(H,83,92)/b38-36+/t46-,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](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]5NC(C)=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]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C80H145N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-56(92)83-49(50(91)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)45-104-77-68(102)66(100)70(55(44-88)110-77)111-79-69(103)72(62(96)53(42-86)108-79)113-76-58(82-48(5)90)71(61(95)52(41-85)107-76)112-80-74(115-78-67(101)65(99)59(93)46(3)105-78)73(63(97)54(43-87)109-80)114-75-57(81-47(4)89)64(98)60(94)51(40-84)106-75/h36,38,46,49-55,57-80,84-88,91,93-103H,6-35,37,39-45H2,1-5H3,(H,81,89)(H,82,90)(H,83,92)/b38-36+/t46-,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][CH2:6][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:56](=[N:83][C@@H:49]([CH2:45][O:104][C@H:77]1[C@H:68]([OH:102])[C@@H:66]([OH:100])[C@H:70]([O:111][C@H:79]2[C@H:69]([OH:103])[C@@H:72]([O:113][C@H:76]3[C@H:58]([N:82]=[C:48]([CH3:5])[OH:90])[C@@H:71]([O:112][C@H:80]4[C@H:74]([O:115][C@@H:78]5[C@@H:67]([OH:101])[C@H:65]([OH:99])[C@H:59]([OH:93])[C@@H:46]([CH3:3])[O:105]5)[C@@H:73]([O:114][C@@H:75]5[C@H:57]([N:81]=[C:47]([CH3:4])[OH:89])[C@@H:64]([OH:98])[C@@H:60]([OH:94])[C@@H:51]([CH2:40][OH:84])[O:106]5)[C@@H:63]([OH:97])[C@@H:54]([CH2:43][OH:87])[O:109]4)[C@H:61]([OH:95])[C@@H:52]([CH2:41][OH:85])[O:107]3)[C@@H:62]([OH:96])[C@@H:53]([CH2:42][OH:86])[O:108]2)[C@@H:55]([CH2:44][OH:88])[O:110]1)[C@@H:50](/[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:91])[OH:92] |
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