| Properties | Image |
|---|
| MNX_ID | MNXM29127 |
 |
| reference | lipidmapsM:LMSP0504AG01 |
| formula | C78H140N2O36 |
| global charge | 0 |
| mol weight | 1681.956 |
| InChIKey | MPYOOFDLWIYBMQ-ABFOSCOSSA-N |
| InChI | InChI=1S/C78H140N2O36/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-44(87)43(80-50(88)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-103-73-64(101)60(97)66(48(37-84)110-73)111-77-65(102)69(55(92)46(35-82)107-77)114-72-51(79-42(5)86)68(67(49(38-85)109-72)112-74-61(98)57(94)52(89)40(3)104-74)113-78-71(116-75-62(99)58(95)53(90)41(4)105-75)70(56(93)47(36-83)108-78)115-76-63(100)59(96)54(91)45(34-81)106-76/h30,32,40-41,43-49,51-78,81-85,87,89-102H,6-29,31,33-39H2,1-5H3,(H,79,86)(H,80,88)/b32-30+/t40-,41-,43+,44-,45-,46-,47-,48-,49-,51-,52-,53-,54+,55+,56+,57-,58-,59+,60-,61+,62+,63-,64-,65-,66-,67-,68-,69+,70+,71-,72+,73-,74-,75-,76-,77+,78+/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](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]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]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C78H140N2O36/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-44(87)43(80-50(88)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-103-73-64(101)60(97)66(48(37-84)110-73)111-77-65(102)69(55(92)46(35-82)107-77)114-72-51(79-42(5)86)68(67(49(38-85)109-72)112-74-61(98)57(94)52(89)40(3)104-74)113-78-71(116-75-62(99)58(95)53(90)41(4)105-75)70(56(93)47(36-83)108-78)115-76-63(100)59(96)54(91)45(34-81)106-76/h30,32,40-41,43-49,51-78,81-85,87,89-102H,6-29,31,33-39H2,1-5H3,(H,79,86)(H,80,88)/b32-30+/t40-,41-,43+,44-,45-,46-,47-,48-,49-,51-,52-,53-,54+,55+,56+,57-,58-,59+,60-,61+,62+,63-,64-,65-,66-,67-,68-,69+,70+,71-,72+,73-,74-,75-,76-,77+,78+/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:44]([C@H:43]([CH2:39][O:103][C@H:73]1[C@H:64]([OH:101])[C@@H:60]([OH:97])[C@H:66]([O:111][C@H:77]2[C@H:65]([OH:102])[C@@H:69]([O:114][C@H:72]3[C@H:51]([N:79]=[C:42]([CH3:5])[OH:86])[C@@H:68]([O:113][C@H:78]4[C@H:71]([O:116][C@@H:75]5[C@@H:62]([OH:99])[C@H:58]([OH:95])[C@H:53]([OH:90])[C@@H:41]([CH3:4])[O:105]5)[C@@H:70]([O:115][C@@H:76]5[C@H:63]([OH:100])[C@@H:59]([OH:96])[C@@H:54]([OH:91])[C@@H:45]([CH2:34][OH:81])[O:106]5)[C@@H:56]([OH:93])[C@@H:47]([CH2:36][OH:83])[O:108]4)[C@H:67]([O:112][C@@H:74]4[C@@H:61]([OH:98])[C@H:57]([OH:94])[C@H:52]([OH:89])[C@@H:40]([CH3:3])[O:104]4)[C@@H:49]([CH2:38][OH:85])[O:109]3)[C@@H:55]([OH:92])[C@@H:46]([CH2:35][OH:82])[O:107]2)[C@@H:48]([CH2:37][OH:84])[O:110]1)[N:80]=[C:50]([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:88])[OH:87] |
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