| Properties | Image |
|---|
| MNX_ID | MNXM28161 |
 |
| reference | lipidmapsM:LMSP0601GS03 |
| formula | C81H145N3O36 |
| global charge | 0 |
| mol weight | 1737.036 |
| InChIKey | XOODOCRRFBJWHA-RALNPZCASA-N |
| InChI | InChI=1S/C81H145N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-56(95)84-47(48(92)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-109-76-67(104)65(102)71(54(42-89)114-76)117-78-68(105)73(118-77-66(103)64(101)60(97)51(39-86)111-77)62(99)55(115-78)44-110-75-58(83-46(4)91)63(100)70(53(41-88)113-75)116-79-69(106)74(61(98)52(40-87)112-79)120-81(80(107)108)37-49(93)57(82-45(3)90)72(119-81)59(96)50(94)38-85/h33,35,47-55,57-79,85-89,92-94,96-106H,5-32,34,36-44H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(H,107,108)/b35-33+/t47-,48+,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-,81-/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)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C81H145N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-56(95)84-47(48(92)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-109-76-67(104)65(102)71(54(42-89)114-76)117-78-68(105)73(118-77-66(103)64(101)60(97)51(39-86)111-77)62(99)55(115-78)44-110-75-58(83-46(4)91)63(100)70(53(41-88)113-75)116-79-69(106)74(61(98)52(40-87)112-79)120-81(80(107)108)37-49(93)57(82-45(3)90)72(119-81)59(96)50(94)38-85/h33,35,47-55,57-79,85-89,92-94,96-106H,5-32,34,36-44H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(H,107,108)/b35-33+/t47-,48+,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-,81-/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][CH2:20][CH2:21][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][C:56](=[N:84][C@@H:47]([CH2:43][O:109][C@H:76]1[C@H:67]([OH:104])[C@@H:65]([OH:102])[C@H:71]([O:117][C@H:78]2[C@H:68]([OH:105])[C@@H:73]([O:118][C@@H:77]3[C@H:66]([OH:103])[C@@H:64]([OH:101])[C@@H:60]([OH:97])[C@@H:51]([CH2:39][OH:86])[O:111]3)[C@@H:62]([OH:99])[C@@H:55]([CH2:44][O:110][C@H:75]3[C@H:58]([N:83]=[C:46]([CH3:4])[OH:91])[C@@H:63]([OH:100])[C@H:70]([O:116][C@H:79]4[C@H:69]([OH:106])[C@@H:74]([O:120][C@:81]5([C:80](=[O:107])[OH:108])[CH2:37][C@H:49]([OH:93])[C@@H:57]([N:82]=[C:45]([CH3:3])[OH:90])[C@H:72]([C@@H:59]([C@@H:50]([CH2:38][OH:85])[OH:94])[OH:96])[O:119]5)[C@@H:61]([OH:98])[C@@H:52]([CH2:40][OH:87])[O:112]4)[C@@H:53]([CH2:41][OH:88])[O:113]3)[O:115]2)[C@@H:54]([CH2:42][OH:89])[O:114]1)[C@@H:48](/[CH:35]=[CH:33]/[CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:92])[OH:95] |
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