| Properties | Image |
|---|
| MNX_ID | MNXM25278 |
 |
| reference | lipidmapsM:LMSP0601DS03 |
| formula | C81H145N3O35 |
| global charge | 0 |
| mol weight | 1721.037 |
| InChIKey | PTMVTXXDEPSTBX-SNJCCKNXSA-N |
| InChI | InChI=1S/C81H145N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(94)84-48(49(91)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)43-108-76-68(104)65(101)70(54(42-88)113-76)115-79-69(105)74(62(98)53(41-87)112-79)118-75-58(83-47(5)90)73(117-78-67(103)64(100)61(97)52(40-86)111-78)71(116-77-66(102)63(99)59(95)45(3)110-77)55(114-75)44-109-81(80(106)107)38-50(92)57(82-46(4)89)72(119-81)60(96)51(93)39-85/h34,36,45,48-55,57-79,85-88,91-93,95-105H,6-33,35,37-44H2,1-5H3,(H,82,89)(H,83,90)(H,84,94)(H,106,107)/b36-34+/t45-,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-/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)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C81H145N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(94)84-48(49(91)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)43-108-76-68(104)65(101)70(54(42-88)113-76)115-79-69(105)74(62(98)53(41-87)112-79)118-75-58(83-47(5)90)73(117-78-67(103)64(100)61(97)52(40-86)111-78)71(116-77-66(102)63(99)59(95)45(3)110-77)55(114-75)44-109-81(80(106)107)38-50(92)57(82-46(4)89)72(119-81)60(96)51(93)39-85/h34,36,45,48-55,57-79,85-88,91-93,95-105H,6-33,35,37-44H2,1-5H3,(H,82,89)(H,83,90)(H,84,94)(H,106,107)/b36-34+/t45-,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-/m1/s1 |
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| 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][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][C:56](=[N:84][C@@H:48]([CH2:43][O:108][C@H:76]1[C@H:68]([OH:104])[C@@H:65]([OH:101])[C@H:70]([O:115][C@H:79]2[C@H:69]([OH:105])[C@@H:74]([O:118][C@H:75]3[C@H:58]([N:83]=[C:47]([CH3:5])[OH:90])[C@@H:73]([O:117][C@H:78]4[C@H:67]([OH:103])[C@@H:64]([OH:100])[C@@H:61]([OH:97])[C@@H:52]([CH2:40][OH:86])[O:111]4)[C@H:71]([O:116][C@@H:77]4[C@@H:66]([OH:102])[C@H:63]([OH:99])[C@H:59]([OH:95])[C@@H:45]([CH3:3])[O:110]4)[C@@H:55]([CH2:44][O:109][C@:81]4([C:80](=[O:106])[OH:107])[CH2:38][C@H:50]([OH:92])[C@@H:57]([N:82]=[C:46]([CH3:4])[OH:89])[C@H:72]([C@@H:60]([C@@H:51]([CH2:39][OH:85])[OH:93])[OH:96])[O:119]4)[O:114]3)[C@@H:62]([OH:98])[C@@H:53]([CH2:41][OH:87])[O:112]2)[C@@H:54]([CH2:42][OH:88])[O:113]1)[C@@H:49](/[CH:36]=[CH:34]/[CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:91])[OH:94] |
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