| Properties | Image |
|---|
| MNX_ID | MNXM22712 |
 |
| reference | lipidmapsM:LMSP0504BT06 |
| formula | C96H173N3O41 |
| global charge | 0 |
| mol weight | 2025.42 |
| InChIKey | UMPSTWDGXVPKKD-NHXYCJISSA-N |
| InChI | InChI=1S/C96H173N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-64(109)99-56(57(108)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)51-125-91-79(122)75(118)82(61(48-103)133-91)134-95-80(123)87(70(113)59(46-101)129-95)139-90-66(98-55(6)107)86(84(63(50-105)132-90)136-93-77(120)73(116)68(111)53(4)127-93)138-96-81(124)88(71(114)60(47-102)130-96)140-89-65(97-54(5)106)85(137-94-78(121)74(117)69(112)58(45-100)128-94)83(62(49-104)131-89)135-92-76(119)72(115)67(110)52(3)126-92/h41,43,52-53,56-63,65-96,100-105,108,110-124H,7-40,42,44-51H2,1-6H3,(H,97,106)(H,98,107)(H,99,109)/b43-41+/t52-,53-,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-,92-,93-,94+,95+,96+/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C96H173N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-64(109)99-56(57(108)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)51-125-91-79(122)75(118)82(61(48-103)133-91)134-95-80(123)87(70(113)59(46-101)129-95)139-90-66(98-55(6)107)86(84(63(50-105)132-90)136-93-77(120)73(116)68(111)53(4)127-93)138-96-81(124)88(71(114)60(47-102)130-96)140-89-65(97-54(5)106)85(137-94-78(121)74(117)69(112)58(45-100)128-94)83(62(49-104)131-89)135-92-76(119)72(115)67(110)52(3)126-92/h41,43,52-53,56-63,65-96,100-105,108,110-124H,7-40,42,44-51H2,1-6H3,(H,97,106)(H,98,107)(H,99,109)/b43-41+/t52-,53-,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-,92-,93-,94+,95+,96+/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][CH2:27][CH2:28][CH2:29][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][CH2:44][C:64](=[N:99][C@@H:56]([CH2:51][O:125][C@H:91]1[C@H:79]([OH:122])[C@@H:75]([OH:118])[C@H:82]([O:134][C@H:95]2[C@H:80]([OH:123])[C@@H:87]([O:139][C@H:90]3[C@H:66]([N:98]=[C:55]([CH3:6])[OH:107])[C@@H:86]([O:138][C@H:96]4[C@H:81]([OH:124])[C@@H:88]([O:140][C@H:89]5[C@H:65]([N:97]=[C:54]([CH3:5])[OH:106])[C@@H:85]([O:137][C@H:94]6[C@H:78]([OH:121])[C@@H:74]([OH:117])[C@@H:69]([OH:112])[C@@H:58]([CH2:45][OH:100])[O:128]6)[C@H:83]([O:135][C@@H:92]6[C@@H:76]([OH:119])[C@H:72]([OH:115])[C@H:67]([OH:110])[C@@H:52]([CH3:3])[O:126]6)[C@@H:62]([CH2:49][OH:104])[O:131]5)[C@@H:71]([OH:114])[C@@H:60]([CH2:47][OH:102])[O:130]4)[C@H:84]([O:136][C@@H:93]4[C@@H:77]([OH:120])[C@H:73]([OH:116])[C@H:68]([OH:111])[C@@H:53]([CH3:4])[O:127]4)[C@@H:63]([CH2:50][OH:105])[O:132]3)[C@@H:70]([OH:113])[C@@H:59]([CH2:46][OH:101])[O:129]2)[C@@H:61]([CH2:48][OH:103])[O:133]1)[C@@H:57](/[CH:43]=[CH:41]/[CH2:39][CH2:37][CH2:35][CH2:33][CH2:31][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:108])[OH:109] |
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