| Properties | Image |
|---|
| MNX_ID | MNXM23019 |
 |
| reference | lipidmapsM:LMSP0601BI05 |
| formula | C96H170N4O43 |
| global charge | 0 |
| mol weight | 2068.401 |
| InChIKey | HYYORUJWRCPGCV-VQCJCSFUSA-N |
| InChI | InChI=1S/C96H170N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(114)100-56(57(110)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-130-89-79(124)77(122)81(64(49-105)134-89)136-91-80(125)86(143-96(94(128)129)44-59(112)68(98-54(5)108)85(142-96)74(119)63(48-104)140-95(93(126)127)43-58(111)67(97-53(4)107)84(141-95)71(116)60(113)45-101)82(65(50-106)135-91)137-88-69(99-55(6)109)83(73(118)62(47-103)132-88)138-92-87(76(121)72(117)61(46-102)133-92)139-90-78(123)75(120)70(115)52(3)131-90/h39,41,52,56-65,67-92,101-106,110-113,115-125H,7-38,40,42-51H2,1-6H3,(H,97,107)(H,98,108)(H,99,109)(H,100,114)(H,126,127)(H,128,129)/b41-39+/t52-,56-,57+,58-,59-,60+,61+,62+,63+,64+,65+,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-,92-,95+,96-/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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@@H](C)[C@@H](O)[C@@H](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](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C96H170N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(114)100-56(57(110)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-130-89-79(124)77(122)81(64(49-105)134-89)136-91-80(125)86(143-96(94(128)129)44-59(112)68(98-54(5)108)85(142-96)74(119)63(48-104)140-95(93(126)127)43-58(111)67(97-53(4)107)84(141-95)71(116)60(113)45-101)82(65(50-106)135-91)137-88-69(99-55(6)109)83(73(118)62(47-103)132-88)138-92-87(76(121)72(117)61(46-102)133-92)139-90-78(123)75(120)70(115)52(3)131-90/h39,41,52,56-65,67-92,101-106,110-113,115-125H,7-38,40,42-51H2,1-6H3,(H,97,107)(H,98,108)(H,99,109)(H,100,114)(H,126,127)(H,128,129)/b41-39+/t52-,56-,57+,58-,59-,60+,61+,62+,63+,64+,65+,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-,92-,95+,96-/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][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:66](=[N:100][C@@H:56]([CH2:51][O:130][C@H:89]1[C@H:79]([OH:124])[C@@H:77]([OH:122])[C@H:81]([O:136][C@H:91]2[C@H:80]([OH:125])[C@@H:86]([O:143][C@:96]3([C:94](=[O:128])[OH:129])[CH2:44][C@H:59]([OH:112])[C@@H:68]([N:98]=[C:54]([CH3:5])[OH:108])[C@H:85]([C@@H:74]([C@@H:63]([CH2:48][OH:104])[O:140][C@:95]4([C:93](=[O:126])[OH:127])[CH2:43][C@H:58]([OH:111])[C@@H:67]([N:97]=[C:53]([CH3:4])[OH:107])[C@H:84]([C@@H:71]([C@@H:60]([CH2:45][OH:101])[OH:113])[OH:116])[O:141]4)[OH:119])[O:142]3)[C@@H:82]([O:137][C@H:88]3[C@H:69]([N:99]=[C:55]([CH3:6])[OH:109])[C@@H:83]([O:138][C@H:92]4[C@H:87]([O:139][C@@H:90]5[C@@H:78]([OH:123])[C@H:75]([OH:120])[C@H:70]([OH:115])[C@H:52]([CH3:3])[O:131]5)[C@@H:76]([OH:121])[C@@H:72]([OH:117])[C@@H:61]([CH2:46][OH:102])[O:133]4)[C@@H:73]([OH:118])[C@@H:62]([CH2:47][OH:103])[O:132]3)[C@@H:65]([CH2:50][OH:106])[O:135]2)[C@@H:64]([CH2:49][OH:105])[O:134]1)[C@@H:57](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:110])[OH:114] |
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