| Properties | Image |
|---|
| MNX_ID | MNXM27841 |
 |
| reference | lipidmapsM:LMSP0601DQ04 |
| formula | C93H165N5O41 |
| global charge | 0 |
| mol weight | 2009.337 |
| InChIKey | GJPQYYXCERBCDG-OTGOWHNYSA-N |
| InChI | InChI=1S/C93H165N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(113)98-54(55(110)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-126-89-76(121)75(120)79(61(46-103)130-89)133-90-77(122)84(80(62(47-104)131-90)134-86-66(95-51(4)107)73(118)70(115)58(43-100)127-86)137-88-68(97-53(6)109)82(72(117)60(45-102)129-88)136-91-78(123)85(81(63(48-105)132-91)135-87-67(96-52(5)108)74(119)71(116)59(44-101)128-87)139-93(92(124)125)41-56(111)65(94-50(3)106)83(138-93)69(114)57(112)42-99/h37,39,54-63,65-91,99-105,110-112,114-123H,7-36,38,40-49H2,1-6H3,(H,94,106)(H,95,107)(H,96,108)(H,97,109)(H,98,113)(H,124,125)/b39-37+/t54-,55+,56-,57+,58+,59+,60+,61+,62+,63+,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+,90-,91-,93-/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]3NC(C)=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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C93H165N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(113)98-54(55(110)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-126-89-76(121)75(120)79(61(46-103)130-89)133-90-77(122)84(80(62(47-104)131-90)134-86-66(95-51(4)107)73(118)70(115)58(43-100)127-86)137-88-68(97-53(6)109)82(72(117)60(45-102)129-88)136-91-78(123)85(81(63(48-105)132-91)135-87-67(96-52(5)108)74(119)71(116)59(44-101)128-87)139-93(92(124)125)41-56(111)65(94-50(3)106)83(138-93)69(114)57(112)42-99/h37,39,54-63,65-91,99-105,110-112,114-123H,7-36,38,40-49H2,1-6H3,(H,94,106)(H,95,107)(H,96,108)(H,97,109)(H,98,113)(H,124,125)/b39-37+/t54-,55+,56-,57+,58+,59+,60+,61+,62+,63+,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+,90-,91-,93-/m0/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:64](=[N:98][C@@H:54]([CH2:49][O:126][C@H:89]1[C@H:76]([OH:121])[C@@H:75]([OH:120])[C@H:79]([O:133][C@H:90]2[C@H:77]([OH:122])[C@@H:84]([O:137][C@H:88]3[C@H:68]([N:97]=[C:53]([CH3:6])[OH:109])[C@@H:82]([O:136][C@H:91]4[C@H:78]([OH:123])[C@@H:85]([O:139][C@:93]5([C:92](=[O:124])[OH:125])[CH2:41][C@H:56]([OH:111])[C@@H:65]([N:94]=[C:50]([CH3:3])[OH:106])[C@H:83]([C@@H:69]([C@@H:57]([CH2:42][OH:99])[OH:112])[OH:114])[O:138]5)[C@@H:81]([O:135][C@H:87]5[C@H:67]([N:96]=[C:52]([CH3:5])[OH:108])[C@@H:74]([OH:119])[C@@H:71]([OH:116])[C@@H:59]([CH2:44][OH:101])[O:128]5)[C@@H:63]([CH2:48][OH:105])[O:132]4)[C@H:72]([OH:117])[C@@H:60]([CH2:45][OH:102])[O:129]3)[C@@H:80]([O:134][C@H:86]3[C@H:66]([N:95]=[C:51]([CH3:4])[OH:107])[C@@H:73]([OH:118])[C@@H:70]([OH:115])[C@@H:58]([CH2:43][OH:100])[O:127]3)[C@@H:62]([CH2:47][OH:104])[O:131]2)[C@@H:61]([CH2:46][OH:103])[O:130]1)[C@@H:55](/[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:110])[OH:113] |
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