| Properties | Image |
|---|
| MNX_ID | MNXM29253 |
 |
| reference | lipidmapsM:LMSP0506AO02 |
| formula | C70H127N3O28 |
| global charge | 0 |
| mol weight | 1458.779 |
| InChIKey | PDPNJSUULJEILL-ZFJBYBDPSA-N |
| InChI | InChI=1S/C70H127N3O28/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(81)73-43(44(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)39-92-68-60(89)59(88)63(48(38-77)97-68)99-70-62(91)65(56(85)49(98-70)40-93-66-51(71-41(3)78)57(86)53(82)45(35-74)94-66)101-69-61(90)64(55(84)47(37-76)96-69)100-67-52(72-42(4)79)58(87)54(83)46(36-75)95-67/h31,33,43-49,51-70,74-77,80,82-91H,5-30,32,34-40H2,1-4H3,(H,71,78)(H,72,79)(H,73,81)/b33-31+/t43-,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-/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](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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C70H127N3O28/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(81)73-43(44(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)39-92-68-60(89)59(88)63(48(38-77)97-68)99-70-62(91)65(56(85)49(98-70)40-93-66-51(71-41(3)78)57(86)53(82)45(35-74)94-66)101-69-61(90)64(55(84)47(37-76)96-69)100-67-52(72-42(4)79)58(87)54(83)46(36-75)95-67/h31,33,43-49,51-70,74-77,80,82-91H,5-30,32,34-40H2,1-4H3,(H,71,78)(H,72,79)(H,73,81)/b33-31+/t43-,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-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:20][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][C:50](=[N:73][C@@H:43]([CH2:39][O:92][C@H:68]1[C@H:60]([OH:89])[C@@H:59]([OH:88])[C@H:63]([O:99][C@H:70]2[C@H:62]([OH:91])[C@@H:65]([O:101][C@@H:69]3[C@H:61]([OH:90])[C@@H:64]([O:100][C@H:67]4[C@H:52]([N:72]=[C:42]([CH3:4])[OH:79])[C@@H:58]([OH:87])[C@@H:54]([OH:83])[C@@H:46]([CH2:36][OH:75])[O:95]4)[C@@H:55]([OH:84])[C@@H:47]([CH2:37][OH:76])[O:96]3)[C@@H:56]([OH:85])[C@@H:49]([CH2:40][O:93][C@H:66]3[C@H:51]([N:71]=[C:41]([CH3:3])[OH:78])[C@@H:57]([OH:86])[C@H:53]([OH:82])[C@@H:45]([CH2:35][OH:74])[O:94]3)[O:98]2)[C@@H:48]([CH2:38][OH:77])[O:97]1)[C@@H:44](/[CH:33]=[CH:31]/[CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:80])[OH:81] |
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