| Properties | Image |
|---|
| MNX_ID | MNXM27052 |
 |
| reference | lipidmapsM:LMSP0502AK03 |
| formula | C82H148N2O37 |
| global charge | 0 |
| mol weight | 1754.063 |
| InChIKey | GGXAHVRERBPDPD-ALCHPRDWSA-N |
| InChI | InChI=1S/C82H148N2O37/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(93)84-46(47(92)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-108-77-67(105)63(101)70(52(41-89)114-77)116-80-68(106)64(102)71(53(42-90)115-80)117-81-69(107)73(59(97)50(39-87)112-81)119-76-55(83-45(4)91)72(58(96)49(38-86)110-76)118-82-75(121-78-65(103)61(99)56(94)44(3)109-78)74(60(98)51(40-88)113-82)120-79-66(104)62(100)57(95)48(37-85)111-79/h33,35,44,46-53,55-82,85-90,92,94-107H,5-32,34,36-43H2,1-4H3,(H,83,91)(H,84,93)/b35-33+/t44-,46+,47-,48-,49-,50-,51-,52-,53-,55-,56-,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+/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](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C82H148N2O37/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(93)84-46(47(92)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-108-77-67(105)63(101)70(52(41-89)114-77)116-80-68(106)64(102)71(53(42-90)115-80)117-81-69(107)73(59(97)50(39-87)112-81)119-76-55(83-45(4)91)72(58(96)49(38-86)110-76)118-82-75(121-78-65(103)61(99)56(94)44(3)109-78)74(60(98)51(40-88)113-82)120-79-66(104)62(100)57(95)48(37-85)111-79/h33,35,44,46-53,55-82,85-90,92,94-107H,5-32,34,36-43H2,1-4H3,(H,83,91)(H,84,93)/b35-33+/t44-,46+,47-,48-,49-,50-,51-,52-,53-,55-,56-,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+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:20][CH2:21][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][C:54](=[N:84][C@@H:46]([CH2:43][O:108][C@H:77]1[C@H:67]([OH:105])[C@@H:63]([OH:101])[C@H:70]([O:116][C@H:80]2[C@H:68]([OH:106])[C@@H:64]([OH:102])[C@@H:71]([O:117][C@@H:81]3[C@H:69]([OH:107])[C@@H:73]([O:119][C@H:76]4[C@H:55]([N:83]=[C:45]([CH3:4])[OH:91])[C@@H:72]([O:118][C@H:82]5[C@H:75]([O:121][C@@H:78]6[C@@H:65]([OH:103])[C@H:61]([OH:99])[C@H:56]([OH:94])[C@@H:44]([CH3:3])[O:109]6)[C@@H:74]([O:120][C@@H:79]6[C@H:66]([OH:104])[C@@H:62]([OH:100])[C@@H:57]([OH:95])[C@@H:48]([CH2:37][OH:85])[O:111]6)[C@@H:60]([OH:98])[C@@H:51]([CH2:40][OH:88])[O:113]5)[C@@H:58]([OH:96])[C@@H:49]([CH2:38][OH:86])[O:110]4)[C@@H:59]([OH:97])[C@@H:50]([CH2:39][OH:87])[O:112]3)[C@@H:53]([CH2:42][OH:90])[O:115]2)[C@@H:52]([CH2:41][OH:89])[O:114]1)[C@@H:47](/[CH:35]=[CH:33]/[CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:92])[OH:93] |
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