| Properties | Image |
|---|
| MNX_ID | MNXM23664 |
 |
| reference | lipidmapsM:LMSP0601DN01 |
| formula | C91H160N4O45 |
| global charge | 0 |
| mol weight | 2030.264 |
| InChIKey | PGLCHASPLMXQOP-SZLOTFCTSA-N |
| InChI | InChI=1S/C91H160N4O45/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(105)48(95-58(108)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-125-85-73(120)70(117)77(55(40-100)132-85)135-88-74(121)81(66(113)57(133-88)43-126-83-60(93-46(5)103)67(114)76(54(39-99)130-83)134-87-72(119)69(116)64(111)52(37-97)128-87)138-84-61(94-47(6)104)80(78(56(41-101)131-84)136-86-71(118)68(115)62(109)44(3)127-86)137-89-75(122)82(65(112)53(38-98)129-89)140-91(90(123)124)35-50(106)59(92-45(4)102)79(139-91)63(110)51(107)36-96/h31,33,44,48-57,59-89,96-101,105-107,109-122H,7-30,32,34-43H2,1-6H3,(H,92,102)(H,93,103)(H,94,104)(H,95,108)(H,123,124)/b33-31+/t44-,48+,49-,50+,51-,52-,53-,54-,55-,56-,57-,59-,60-,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+,91+/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[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@]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)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C91H160N4O45/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(105)48(95-58(108)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-125-85-73(120)70(117)77(55(40-100)132-85)135-88-74(121)81(66(113)57(133-88)43-126-83-60(93-46(5)103)67(114)76(54(39-99)130-83)134-87-72(119)69(116)64(111)52(37-97)128-87)138-84-61(94-47(6)104)80(78(56(41-101)131-84)136-86-71(118)68(115)62(109)44(3)127-86)137-89-75(122)82(65(112)53(38-98)129-89)140-91(90(123)124)35-50(106)59(92-45(4)102)79(139-91)63(110)51(107)36-96/h31,33,44,48-57,59-89,96-101,105-107,109-122H,7-30,32,34-43H2,1-6H3,(H,92,102)(H,93,103)(H,94,104)(H,95,108)(H,123,124)/b33-31+/t44-,48+,49-,50+,51-,52-,53-,54-,55-,56-,57-,59-,60-,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+,91+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:25][CH2:27][CH2:29]/[CH:31]=[CH:33]/[C@H:49]([C@H:48]([CH2:42][O:125][C@H:85]1[C@H:73]([OH:120])[C@@H:70]([OH:117])[C@H:77]([O:135][C@H:88]2[C@H:74]([OH:121])[C@@H:81]([O:138][C@H:84]3[C@H:61]([N:94]=[C:47]([CH3:6])[OH:104])[C@@H:80]([O:137][C@H:89]4[C@H:75]([OH:122])[C@@H:82]([O:140][C@:91]5([C:90](=[O:123])[OH:124])[CH2:35][C@H:50]([OH:106])[C@@H:59]([N:92]=[C:45]([CH3:4])[OH:102])[C@H:79]([C@@H:63]([C@@H:51]([CH2:36][OH:96])[OH:107])[OH:110])[O:139]5)[C@@H:65]([OH:112])[C@@H:53]([CH2:38][OH:98])[O:129]4)[C@H:78]([O:136][C@@H:86]4[C@@H:71]([OH:118])[C@H:68]([OH:115])[C@H:62]([OH:109])[C@@H:44]([CH3:3])[O:127]4)[C@@H:56]([CH2:41][OH:101])[O:131]3)[C@@H:66]([OH:113])[C@@H:57]([CH2:43][O:126][C@H:83]3[C@H:60]([N:93]=[C:46]([CH3:5])[OH:103])[C@@H:67]([OH:114])[C@H:76]([O:134][C@H:87]4[C@H:72]([OH:119])[C@@H:69]([OH:116])[C@@H:64]([OH:111])[C@@H:52]([CH2:37][OH:97])[O:128]4)[C@@H:54]([CH2:39][OH:99])[O:130]3)[O:133]2)[C@@H:55]([CH2:40][OH:100])[O:132]1)[N:95]=[C:58]([CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:108])[OH:105] |
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