| Properties | Image |
|---|
| MNX_ID | MNXM26218 |
 |
| reference | lipidmapsM:LMSP0601BT01 |
| formula | C85H150N4O40 |
| global charge | 0 |
| mol weight | 1868.123 |
| InChIKey | PLTJAIZEMMSSBW-IXPYNWBJSA-N |
| InChI | InChI=1S/C85H150N4O40/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-48(99)47(89-56(102)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-116-80-68(111)66(109)71(54(40-94)121-80)123-83-70(113)77(129-85(84(114)115)35-49(100)57(86-44(4)96)75(128-85)61(104)50(101)36-90)72(55(41-95)122-83)124-78-58(87-45(5)97)74(63(106)51(37-91)118-78)126-82-69(112)76(64(107)53(39-93)120-82)127-79-59(88-46(6)98)73(62(105)52(38-92)119-79)125-81-67(110)65(108)60(103)43(3)117-81/h31,33,43,47-55,57-83,90-95,99-101,103-113H,7-30,32,34-42H2,1-6H3,(H,86,96)(H,87,97)(H,88,98)(H,89,102)(H,114,115)/b33-31+/t43-,47+,48-,49+,50-,51-,52-,53-,54-,55-,57-,58-,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+,85+/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]3O[C@H](CO)[C@H](O)[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](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]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](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C85H150N4O40/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-48(99)47(89-56(102)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-116-80-68(111)66(109)71(54(40-94)121-80)123-83-70(113)77(129-85(84(114)115)35-49(100)57(86-44(4)96)75(128-85)61(104)50(101)36-90)72(55(41-95)122-83)124-78-58(87-45(5)97)74(63(106)51(37-91)118-78)126-82-69(112)76(64(107)53(39-93)120-82)127-79-59(88-46(6)98)73(62(105)52(38-92)119-79)125-81-67(110)65(108)60(103)43(3)117-81/h31,33,43,47-55,57-83,90-95,99-101,103-113H,7-30,32,34-42H2,1-6H3,(H,86,96)(H,87,97)(H,88,98)(H,89,102)(H,114,115)/b33-31+/t43-,47+,48-,49+,50-,51-,52-,53-,54-,55-,57-,58-,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+,85+/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:48]([C@H:47]([CH2:42][O:116][C@H:80]1[C@H:68]([OH:111])[C@@H:66]([OH:109])[C@H:71]([O:123][C@H:83]2[C@H:70]([OH:113])[C@@H:77]([O:129][C@:85]3([C:84](=[O:114])[OH:115])[CH2:35][C@H:49]([OH:100])[C@@H:57]([N:86]=[C:44]([CH3:4])[OH:96])[C@H:75]([C@@H:61]([C@@H:50]([CH2:36][OH:90])[OH:101])[OH:104])[O:128]3)[C@@H:72]([O:124][C@H:78]3[C@H:58]([N:87]=[C:45]([CH3:5])[OH:97])[C@@H:74]([O:126][C@H:82]4[C@H:69]([OH:112])[C@@H:76]([O:127][C@H:79]5[C@H:59]([N:88]=[C:46]([CH3:6])[OH:98])[C@@H:73]([O:125][C@@H:81]6[C@@H:67]([OH:110])[C@H:65]([OH:108])[C@H:60]([OH:103])[C@@H:43]([CH3:3])[O:117]6)[C@H:62]([OH:105])[C@@H:52]([CH2:38][OH:92])[O:119]5)[C@@H:64]([OH:107])[C@@H:53]([CH2:39][OH:93])[O:120]4)[C@@H:63]([OH:106])[C@@H:51]([CH2:37][OH:91])[O:118]3)[C@@H:55]([CH2:41][OH:95])[O:122]2)[C@@H:54]([CH2:40][OH:94])[O:121]1)[N:89]=[C:56]([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:102])[OH:99] |
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