| Properties | Image |
|---|
| MNX_ID | MNXM24950 |
 |
| reference | lipidmapsM:LMSP0505AO06 |
| formula | C96H173N3O42 |
| global charge | 0 |
| mol weight | 2041.419 |
| InChIKey | DNKNYUXXKMQGBF-DNBPTJQPSA-N |
| InChI | InChI=1S/C96H173N3O42/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(110)99-55(56(109)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-126-91-79(123)76(120)84(63(50-106)134-91)136-95-81(125)86(70(114)59(46-102)130-95)139-89-65(97-53(4)107)72(116)82(61(48-104)132-89)135-94-80(124)85(69(113)58(45-101)129-94)138-90-66(98-54(5)108)73(117)83(62(49-105)133-90)137-96-88(141-92-77(121)74(118)67(111)52(3)127-92)87(71(115)60(47-103)131-96)140-93-78(122)75(119)68(112)57(44-100)128-93/h40,42,52,55-63,65-96,100-106,109,111-125H,6-39,41,43-51H2,1-5H3,(H,97,107)(H,98,108)(H,99,110)/b42-40+/t52-,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-,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](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C96H173N3O42/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(110)99-55(56(109)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-126-91-79(123)76(120)84(63(50-106)134-91)136-95-81(125)86(70(114)59(46-102)130-95)139-89-65(97-53(4)107)72(116)82(61(48-104)132-89)135-94-80(124)85(69(113)58(45-101)129-94)138-90-66(98-54(5)108)73(117)83(62(49-105)133-90)137-96-88(141-92-77(121)74(118)67(111)52(3)127-92)87(71(115)60(47-103)131-96)140-93-78(122)75(119)68(112)57(44-100)128-93/h40,42,52,55-63,65-96,100-106,109,111-125H,6-39,41,43-51H2,1-5H3,(H,97,107)(H,98,108)(H,99,110)/b42-40+/t52-,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-,92-,93-,94+,95+,96+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][C:64](=[N:99][C@@H:55]([CH2:51][O:126][C@H:91]1[C@H:79]([OH:123])[C@@H:76]([OH:120])[C@H:84]([O:136][C@H:95]2[C@H:81]([OH:125])[C@@H:86]([O:139][C@H:89]3[C@H:65]([N:97]=[C:53]([CH3:4])[OH:107])[C@@H:72]([OH:116])[C@H:82]([O:135][C@H:94]4[C@H:80]([OH:124])[C@@H:85]([O:138][C@H:90]5[C@H:66]([N:98]=[C:54]([CH3:5])[OH:108])[C@@H:73]([OH:117])[C@H:83]([O:137][C@H:96]6[C@H:88]([O:141][C@@H:92]7[C@@H:77]([OH:121])[C@H:74]([OH:118])[C@H:67]([OH:111])[C@@H:52]([CH3:3])[O:127]7)[C@@H:87]([O:140][C@@H:93]7[C@H:78]([OH:122])[C@@H:75]([OH:119])[C@@H:68]([OH:112])[C@@H:57]([CH2:44][OH:100])[O:128]7)[C@@H:71]([OH:115])[C@@H:60]([CH2:47][OH:103])[O:131]6)[C@@H:62]([CH2:49][OH:105])[O:133]5)[C@@H:69]([OH:113])[C@@H:58]([CH2:45][OH:101])[O:129]4)[C@@H:61]([CH2:48][OH:104])[O:132]3)[C@@H:70]([OH:114])[C@@H:59]([CH2:46][OH:102])[O:130]2)[C@@H:63]([CH2:50][OH:106])[O:134]1)[C@@H:56](/[CH:42]=[CH:40]/[CH2:38][CH2:36][CH2:34][CH2:32][CH2:30][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:109])[OH:110] |
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