| Properties | Image |
|---|
| MNX_ID | MNXM25693 |
 |
| reference | lipidmapsM:LMSP0601GS01 |
| formula | C77H137N3O36 |
| global charge | 0 |
| mol weight | 1680.928 |
| InChIKey | DKCBPSRLQYCJHB-SUNRMDLKSA-N |
| InChI | InChI=1S/C77H137N3O36/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(88)43(80-52(91)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-105-72-63(100)61(98)67(50(38-85)110-72)113-74-64(101)69(114-73-62(99)60(97)56(93)47(35-82)107-73)58(95)51(111-74)40-106-71-54(79-42(4)87)59(96)66(49(37-84)109-71)112-75-65(102)70(57(94)48(36-83)108-75)116-77(76(103)104)33-45(89)53(78-41(3)86)68(115-77)55(92)46(90)34-81/h29,31,43-51,53-75,81-85,88-90,92-102H,5-28,30,32-40H2,1-4H3,(H,78,86)(H,79,87)(H,80,91)(H,103,104)/b31-29+/t43-,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-/m0/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]3O[C@H](CO)[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](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C77H137N3O36/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(88)43(80-52(91)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-105-72-63(100)61(98)67(50(38-85)110-72)113-74-64(101)69(114-73-62(99)60(97)56(93)47(35-82)107-73)58(95)51(111-74)40-106-71-54(79-42(4)87)59(96)66(49(37-84)109-71)112-75-65(102)70(57(94)48(36-83)108-75)116-77(76(103)104)33-45(89)53(78-41(3)86)68(115-77)55(92)46(90)34-81/h29,31,43-51,53-75,81-85,88-90,92-102H,5-28,30,32-40H2,1-4H3,(H,78,86)(H,79,87)(H,80,91)(H,103,104)/b31-29+/t43-,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-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:25][CH2:27]/[CH:29]=[CH:31]/[C@H:44]([C@H:43]([CH2:39][O:105][C@H:72]1[C@H:63]([OH:100])[C@@H:61]([OH:98])[C@H:67]([O:113][C@H:74]2[C@H:64]([OH:101])[C@@H:69]([O:114][C@@H:73]3[C@H:62]([OH:99])[C@@H:60]([OH:97])[C@@H:56]([OH:93])[C@@H:47]([CH2:35][OH:82])[O:107]3)[C@@H:58]([OH:95])[C@@H:51]([CH2:40][O:106][C@H:71]3[C@H:54]([N:79]=[C:42]([CH3:4])[OH:87])[C@@H:59]([OH:96])[C@H:66]([O:112][C@H:75]4[C@H:65]([OH:102])[C@@H:70]([O:116][C@:77]5([C:76](=[O:103])[OH:104])[CH2:33][C@H:45]([OH:89])[C@@H:53]([N:78]=[C:41]([CH3:3])[OH:86])[C@H:68]([C@@H:55]([C@@H:46]([CH2:34][OH:81])[OH:90])[OH:92])[O:115]5)[C@@H:57]([OH:94])[C@@H:48]([CH2:36][OH:83])[O:108]4)[C@@H:49]([CH2:37][OH:84])[O:109]3)[O:111]2)[C@@H:50]([CH2:38][OH:85])[O:110]1)[N:80]=[C:52]([CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:91])[OH:88] |
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