| Properties | Image |
|---|
| MNX_ID | MNXM29370 |
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| reference | lipidmapsM:LMSP0507AA05 |
| formula | C60H113NO18 |
| global charge | 0 |
| mol weight | 1136.553 |
| InChIKey | XSSHLPPXRYMVLX-NJGIGPKVSA-N |
| InChI | InChI=1S/C60H113NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)52(70)56(47(41-64)77-58)78-60-55(73)57(50(68)46(40-63)76-60)79-59-53(71)51(69)49(67)45(39-62)75-59/h35,37,43-47,49-60,62-65,67-73H,3-34,36,38-42H2,1-2H3,(H,61,66)/b37-35+/t43-,44+,45+,46+,47+,49+,50+,51-,52+,53-,54+,55-,56+,57-,58+,59+,60-/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](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)CCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C60H113NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)52(70)56(47(41-64)77-58)78-60-55(73)57(50(68)46(40-63)76-60)79-59-53(71)51(69)49(67)45(39-62)75-59/h35,37,43-47,49-60,62-65,67-73H,3-34,36,38-42H2,1-2H3,(H,61,66)/b37-35+/t43-,44+,45+,46+,47+,49+,50+,51-,52+,53-,54+,55-,56+,57-,58+,59+,60-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:3][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][C:48](=[N:61][C@@H:43]([CH2:42][O:74][C@H:58]1[C@H:54]([OH:72])[C@@H:52]([OH:70])[C@H:56]([O:78][C@H:60]2[C@@H:55]([OH:73])[C@@H:57]([O:79][C@@H:59]3[C@@H:53]([OH:71])[C@@H:51]([OH:69])[C@H:49]([OH:67])[C@@H:45]([CH2:39][OH:62])[O:75]3)[C@H:50]([OH:68])[C@@H:46]([CH2:40][OH:63])[O:76]2)[C@@H:47]([CH2:41][OH:64])[O:77]1)[C@@H:44](/[CH:37]=[CH:35]/[CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH3:2])[OH:65])[OH:66] |
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