| Properties | Image |
|---|
| MNX_ID | MNXM24926 |
 |
| reference | lipidmapsM:LMSP0505BA03 |
| formula | C96H171N3O45 |
| global charge | 0 |
| mol weight | 2087.4 |
| InChIKey | FLZHXLPJBPYUGD-CQMWWBKPSA-N |
| InChI | InChI=1S/C96H171N3O45/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-60(109)99-52(53(108)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)46-127-90-77(124)73(120)80(57(43-103)136-90)137-94-78(125)85(67(114)55(41-101)131-94)142-88-61(97-50(6)106)83(140-91-74(121)69(116)63(110)47(3)128-91)81(58(44-104)134-88)138-95-79(126)86(68(115)56(42-102)132-95)143-89-62(98-51(7)107)84(141-92-75(122)70(117)64(111)48(4)129-92)82(59(45-105)135-89)139-96-87(72(119)66(113)54(40-100)133-96)144-93-76(123)71(118)65(112)49(5)130-93/h36,38,47-49,52-59,61-96,100-105,108,110-126H,8-35,37,39-46H2,1-7H3,(H,97,106)(H,98,107)(H,99,109)/b38-36+/t47-,48-,49-,52+,53-,54-,55-,56-,57-,58-,59-,61-,62-,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+,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]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[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](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C96H171N3O45/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-60(109)99-52(53(108)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)46-127-90-77(124)73(120)80(57(43-103)136-90)137-94-78(125)85(67(114)55(41-101)131-94)142-88-61(97-50(6)106)83(140-91-74(121)69(116)63(110)47(3)128-91)81(58(44-104)134-88)138-95-79(126)86(68(115)56(42-102)132-95)143-89-62(98-51(7)107)84(141-92-75(122)70(117)64(111)48(4)129-92)82(59(45-105)135-89)139-96-87(72(119)66(113)54(40-100)133-96)144-93-76(123)71(118)65(112)49(5)130-93/h36,38,47-49,52-59,61-96,100-105,108,110-126H,8-35,37,39-46H2,1-7H3,(H,97,106)(H,98,107)(H,99,109)/b38-36+/t47-,48-,49-,52+,53-,54-,55-,56-,57-,58-,59-,61-,62-,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+,90-,91-,92-,93-,94+,95+,96+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:23][CH2:24][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][C:60](=[N:99][C@@H:52]([CH2:46][O:127][C@H:90]1[C@H:77]([OH:124])[C@@H:73]([OH:120])[C@H:80]([O:137][C@H:94]2[C@H:78]([OH:125])[C@@H:85]([O:142][C@H:88]3[C@H:61]([N:97]=[C:50]([CH3:6])[OH:106])[C@@H:83]([O:140][C@@H:91]4[C@@H:74]([OH:121])[C@H:69]([OH:116])[C@H:63]([OH:110])[C@@H:47]([CH3:3])[O:128]4)[C@H:81]([O:138][C@H:95]4[C@H:79]([OH:126])[C@@H:86]([O:143][C@H:89]5[C@H:62]([N:98]=[C:51]([CH3:7])[OH:107])[C@@H:84]([O:141][C@@H:92]6[C@@H:75]([OH:122])[C@H:70]([OH:117])[C@H:64]([OH:111])[C@@H:48]([CH3:4])[O:129]6)[C@H:82]([O:139][C@H:96]6[C@H:87]([O:144][C@@H:93]7[C@@H:76]([OH:123])[C@H:71]([OH:118])[C@H:65]([OH:112])[C@@H:49]([CH3:5])[O:130]7)[C@@H:72]([OH:119])[C@@H:66]([OH:113])[C@@H:54]([CH2:40][OH:100])[O:133]6)[C@@H:59]([CH2:45][OH:105])[O:135]5)[C@@H:68]([OH:115])[C@@H:56]([CH2:42][OH:102])[O:132]4)[C@@H:58]([CH2:44][OH:104])[O:134]3)[C@@H:67]([OH:114])[C@@H:55]([CH2:41][OH:101])[O:131]2)[C@@H:57]([CH2:43][OH:103])[O:136]1)[C@@H:53](/[CH:38]=[CH:36]/[CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:108])[OH:109] |
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