| Properties | Image |
|---|
| MNX_ID | MNXM27061 |
 |
| reference | lipidmapsM:LMSP0601DS01 |
| formula | C77H137N3O35 |
| global charge | 0 |
| mol weight | 1664.929 |
| InChIKey | LXWMKPKCYRVGPY-QIFUIVPMSA-N |
| InChI | InChI=1S/C77H137N3O35/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(87)44(80-52(90)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-104-72-64(100)61(97)66(50(38-84)109-72)111-75-65(101)70(58(94)49(37-83)108-75)114-71-54(79-43(5)86)69(113-74-63(99)60(96)57(93)48(36-82)107-74)67(112-73-62(98)59(95)55(91)41(3)106-73)51(110-71)40-105-77(76(102)103)34-46(88)53(78-42(4)85)68(115-77)56(92)47(89)35-81/h30,32,41,44-51,53-75,81-84,87-89,91-101H,6-29,31,33-40H2,1-5H3,(H,78,85)(H,79,86)(H,80,90)(H,102,103)/b32-30+/t41-,44+,45-,46+,47-,48-,49-,50-,51-,53-,54-,55-,56-,57+,58+,59-,60+,61-,62+,63-,64-,65-,66-,67-,68-,69-,70+,71+,72-,73-,74+,75+,77-/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@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)[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@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C77H137N3O35/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(87)44(80-52(90)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-104-72-64(100)61(97)66(50(38-84)109-72)111-75-65(101)70(58(94)49(37-83)108-75)114-71-54(79-43(5)86)69(113-74-63(99)60(96)57(93)48(36-82)107-74)67(112-73-62(98)59(95)55(91)41(3)106-73)51(110-71)40-105-77(76(102)103)34-46(88)53(78-42(4)85)68(115-77)56(92)47(89)35-81/h30,32,41,44-51,53-75,81-84,87-89,91-101H,6-29,31,33-40H2,1-5H3,(H,78,85)(H,79,86)(H,80,90)(H,102,103)/b32-30+/t41-,44+,45-,46+,47-,48-,49-,50-,51-,53-,54-,55-,56-,57+,58+,59-,60+,61-,62+,63-,64-,65-,66-,67-,68-,69-,70+,71+,72-,73-,74+,75+,77-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:24][CH2:26][CH2:28]/[CH:30]=[CH:32]/[C@H:45]([C@H:44]([CH2:39][O:104][C@H:72]1[C@H:64]([OH:100])[C@@H:61]([OH:97])[C@H:66]([O:111][C@H:75]2[C@H:65]([OH:101])[C@@H:70]([O:114][C@H:71]3[C@H:54]([N:79]=[C:43]([CH3:5])[OH:86])[C@@H:69]([O:113][C@H:74]4[C@H:63]([OH:99])[C@@H:60]([OH:96])[C@@H:57]([OH:93])[C@@H:48]([CH2:36][OH:82])[O:107]4)[C@H:67]([O:112][C@@H:73]4[C@@H:62]([OH:98])[C@H:59]([OH:95])[C@H:55]([OH:91])[C@@H:41]([CH3:3])[O:106]4)[C@@H:51]([CH2:40][O:105][C@:77]4([C:76](=[O:102])[OH:103])[CH2:34][C@H:46]([OH:88])[C@@H:53]([N:78]=[C:42]([CH3:4])[OH:85])[C@H:68]([C@@H:56]([C@@H:47]([CH2:35][OH:81])[OH:89])[OH:92])[O:115]4)[O:110]3)[C@@H:58]([OH:94])[C@@H:49]([CH2:37][OH:83])[O:108]2)[C@@H:50]([CH2:38][OH:84])[O:109]1)[N:80]=[C:52]([CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:90])[OH:87] |
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