| Properties | Image |
|---|
| MNX_ID | MNXM25599 |
 |
| reference | lipidmapsM:LMSP0601DT01 |
| formula | C82H144N4O39 |
| global charge | 0 |
| mol weight | 1810.043 |
| InChIKey | BRZMQLAMYQUHQE-MPRGHXCSSA-N |
| InChI | InChI=1S/C82H144N4O39/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(96)46(86-56(100)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-114-76-66(107)65(106)69(55(41-92)118-76)119-77-67(108)73(62(103)52(38-89)116-77)121-75-59(85-45(5)95)70(61(102)51(37-88)115-75)120-78-68(109)74(63(104)53(39-90)117-78)125-82(80(112)113)35-49(98)58(84-44(4)94)72(124-82)64(105)54(40-91)122-81(79(110)111)34-48(97)57(83-43(3)93)71(123-81)60(101)50(99)36-87/h30,32,46-55,57-78,87-92,96-99,101-109H,6-29,31,33-42H2,1-5H3,(H,83,93)(H,84,94)(H,85,95)(H,86,100)(H,110,111)(H,112,113)/b32-30+/t46-,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-,81+,82-/m0/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](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](CO)O[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)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/C82H144N4O39/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(96)46(86-56(100)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-114-76-66(107)65(106)69(55(41-92)118-76)119-77-67(108)73(62(103)52(38-89)116-77)121-75-59(85-45(5)95)70(61(102)51(37-88)115-75)120-78-68(109)74(63(104)53(39-90)117-78)125-82(80(112)113)35-49(98)58(84-44(4)94)72(124-82)64(105)54(40-91)122-81(79(110)111)34-48(97)57(83-43(3)93)71(123-81)60(101)50(99)36-87/h30,32,46-55,57-78,87-92,96-99,101-109H,6-29,31,33-42H2,1-5H3,(H,83,93)(H,84,94)(H,85,95)(H,86,100)(H,110,111)(H,112,113)/b32-30+/t46-,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-,81+,82-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:24][CH2:26][CH2:28]/[CH:30]=[CH:32]/[C@H:47]([C@H:46]([CH2:42][O:114][C@H:76]1[C@H:66]([OH:107])[C@@H:65]([OH:106])[C@H:69]([O:119][C@H:77]2[C@H:67]([OH:108])[C@@H:73]([O:121][C@H:75]3[C@H:59]([N:85]=[C:45]([CH3:5])[OH:95])[C@@H:70]([O:120][C@H:78]4[C@H:68]([OH:109])[C@@H:74]([O:125][C@:82]5([C:80](=[O:112])[OH:113])[CH2:35][C@H:49]([OH:98])[C@@H:58]([N:84]=[C:44]([CH3:4])[OH:94])[C@H:72]([C@@H:64]([C@@H:54]([CH2:40][OH:91])[O:122][C@:81]6([C:79](=[O:110])[OH:111])[CH2:34][C@H:48]([OH:97])[C@@H:57]([N:83]=[C:43]([CH3:3])[OH:93])[C@H:71]([C@@H:60]([C@@H:50]([CH2:36][OH:87])[OH:99])[OH:101])[O:123]6)[OH:105])[O:124]5)[C@@H:63]([OH:104])[C@@H:53]([CH2:39][OH:90])[O:117]4)[C@@H:61]([OH:102])[C@@H:51]([CH2:37][OH:88])[O:115]3)[C@@H:62]([OH:103])[C@@H:52]([CH2:38][OH:89])[O:116]2)[C@@H:55]([CH2:41][OH:92])[O:118]1)[N:86]=[C:56]([CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:100])[OH:96] |
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