| Properties | Image |
|---|
| MNX_ID | MNXM28565 |
 |
| reference | lipidmapsM:LMSP0601BT04 |
| formula | C91H162N4O40 |
| global charge | 0 |
| mol weight | 1952.285 |
| InChIKey | FDQFWQHFXDSFCU-BWFQJNQZSA-N |
| InChI | InChI=1S/C91H162N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-62(108)95-53(54(105)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-122-86-74(117)72(115)77(60(46-100)127-86)129-89-76(119)83(135-91(90(120)121)41-55(106)63(92-50(4)102)81(134-91)67(110)56(107)42-96)78(61(47-101)128-89)130-84-64(93-51(5)103)80(69(112)57(43-97)124-84)132-88-75(118)82(70(113)59(45-99)126-88)133-85-65(94-52(6)104)79(68(111)58(44-98)125-85)131-87-73(116)71(114)66(109)49(3)123-87/h37,39,49,53-61,63-89,96-101,105-107,109-119H,7-36,38,40-48H2,1-6H3,(H,92,102)(H,93,103)(H,94,104)(H,95,108)(H,120,121)/b39-37+/t49-,53+,54-,55+,56-,57-,58-,59-,60-,61-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73+,74-,75-,76-,77-,78+,79-,80-,81-,82+,83-,84+,85+,86-,87-,88+,89+,91+/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H]3NC(C)=O)[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/C91H162N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-62(108)95-53(54(105)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-122-86-74(117)72(115)77(60(46-100)127-86)129-89-76(119)83(135-91(90(120)121)41-55(106)63(92-50(4)102)81(134-91)67(110)56(107)42-96)78(61(47-101)128-89)130-84-64(93-51(5)103)80(69(112)57(43-97)124-84)132-88-75(118)82(70(113)59(45-99)126-88)133-85-65(94-52(6)104)79(68(111)58(44-98)125-85)131-87-73(116)71(114)66(109)49(3)123-87/h37,39,49,53-61,63-89,96-101,105-107,109-119H,7-36,38,40-48H2,1-6H3,(H,92,102)(H,93,103)(H,94,104)(H,95,108)(H,120,121)/b39-37+/t49-,53+,54-,55+,56-,57-,58-,59-,60-,61-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73+,74-,75-,76-,77-,78+,79-,80-,81-,82+,83-,84+,85+,86-,87-,88+,89+,91+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][C:62](=[N:95][C@@H:53]([CH2:48][O:122][C@H:86]1[C@H:74]([OH:117])[C@@H:72]([OH:115])[C@H:77]([O:129][C@H:89]2[C@H:76]([OH:119])[C@@H:83]([O:135][C@:91]3([C:90](=[O:120])[OH:121])[CH2:41][C@H:55]([OH:106])[C@@H:63]([N:92]=[C:50]([CH3:4])[OH:102])[C@H:81]([C@@H:67]([C@@H:56]([CH2:42][OH:96])[OH:107])[OH:110])[O:134]3)[C@@H:78]([O:130][C@H:84]3[C@H:64]([N:93]=[C:51]([CH3:5])[OH:103])[C@@H:80]([O:132][C@H:88]4[C@H:75]([OH:118])[C@@H:82]([O:133][C@H:85]5[C@H:65]([N:94]=[C:52]([CH3:6])[OH:104])[C@@H:79]([O:131][C@@H:87]6[C@@H:73]([OH:116])[C@H:71]([OH:114])[C@H:66]([OH:109])[C@@H:49]([CH3:3])[O:123]6)[C@H:68]([OH:111])[C@@H:58]([CH2:44][OH:98])[O:125]5)[C@@H:70]([OH:113])[C@@H:59]([CH2:45][OH:99])[O:126]4)[C@@H:69]([OH:112])[C@@H:57]([CH2:43][OH:97])[O:124]3)[C@@H:61]([CH2:47][OH:101])[O:128]2)[C@@H:60]([CH2:46][OH:100])[O:127]1)[C@@H:54](/[CH:39]=[CH:37]/[CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:105])[OH:108] |
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