| Properties | Image |
|---|
| MNX_ID | MNXM26498 |
 |
| reference | lipidmapsM:LMSP0601DC04 |
| formula | C69H126N2O26 |
| global charge | 0 |
| mol weight | 1399.755 |
| InChIKey | MYQQYGFKONUBOA-KFWUJLFLSA-N |
| InChI | InChI=1S/C69H126N2O26/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-52(80)71-45(46(77)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)43-90-65-59(86)57(84)61(50(41-74)92-65)94-67-60(87)64(62(51(42-75)93-67)95-66-58(85)56(83)55(82)49(40-73)91-66)97-69(68(88)89)38-47(78)53(70-44(3)76)63(96-69)54(81)48(79)39-72/h34,36,45-51,53-67,72-75,77-79,81-87H,4-33,35,37-43H2,1-3H3,(H,70,76)(H,71,80)(H,88,89)/b36-34+/t45-,46+,47-,48+,49+,50+,51+,53+,54+,55-,56-,57+,58+,59+,60+,61+,62-,63+,64+,65+,66-,67-,69-/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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C69H126N2O26/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-52(80)71-45(46(77)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)43-90-65-59(86)57(84)61(50(41-74)92-65)94-67-60(87)64(62(51(42-75)93-67)95-66-58(85)56(83)55(82)49(40-73)91-66)97-69(68(88)89)38-47(78)53(70-44(3)76)63(96-69)54(81)48(79)39-72/h34,36,45-51,53-67,72-75,77-79,81-87H,4-33,35,37-43H2,1-3H3,(H,70,76)(H,71,80)(H,88,89)/b36-34+/t45-,46+,47-,48+,49+,50+,51+,53+,54+,55-,56-,57+,58+,59+,60+,61+,62-,63+,64+,65+,66-,67-,69-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][C:52](=[N:71][C@@H:45]([CH2:43][O:90][C@H:65]1[C@H:59]([OH:86])[C@@H:57]([OH:84])[C@H:61]([O:94][C@H:67]2[C@H:60]([OH:87])[C@@H:64]([O:97][C@:69]3([C:68](=[O:88])[OH:89])[CH2:38][C@H:47]([OH:78])[C@@H:53]([N:70]=[C:44]([CH3:3])[OH:76])[C@H:63]([C@@H:54]([C@@H:48]([CH2:39][OH:72])[OH:79])[OH:81])[O:96]3)[C@@H:62]([O:95][C@H:66]3[C@H:58]([OH:85])[C@@H:56]([OH:83])[C@@H:55]([OH:82])[C@@H:49]([CH2:40][OH:73])[O:91]3)[C@@H:51]([CH2:42][OH:75])[O:93]2)[C@@H:50]([CH2:41][OH:74])[O:92]1)[C@@H:46](/[CH:36]=[CH:34]/[CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:77])[OH:80] |
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