| Properties | Image |
|---|
| MNX_ID | MNXM29678 |
 |
| reference | lipidmapsM:LMSP0506AK03 |
| formula | C78H141N3O33 |
| global charge | 0 |
| mol weight | 1648.974 |
| InChIKey | NCOADQYAYVCUCF-DZMJWIDGSA-N |
| InChI | InChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(90)81-46(47(89)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-103-75-66(100)64(98)70(52(41-86)109-75)112-78-68(102)72(114-77-67(101)71(59(93)50(39-84)107-77)113-74-55(79-44(3)87)61(95)57(91)48(37-82)105-74)60(94)53(110-78)43-104-73-56(80-45(4)88)62(96)69(51(40-85)108-73)111-76-65(99)63(97)58(92)49(38-83)106-76/h33,35,46-53,55-78,82-86,89,91-102H,5-32,34,36-43H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b35-33+/t46-,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-/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]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](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(90)81-46(47(89)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-103-75-66(100)64(98)70(52(41-86)109-75)112-78-68(102)72(114-77-67(101)71(59(93)50(39-84)107-77)113-74-55(79-44(3)87)61(95)57(91)48(37-82)105-74)60(94)53(110-78)43-104-73-56(80-45(4)88)62(96)69(51(40-85)108-73)111-76-65(99)63(97)58(92)49(38-83)106-76/h33,35,46-53,55-78,82-86,89,91-102H,5-32,34,36-43H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b35-33+/t46-,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-/m0/s1 |
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| 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:81][C@@H:46]([CH2:42][O:103][C@H:75]1[C@H:66]([OH:100])[C@@H:64]([OH:98])[C@H:70]([O:112][C@H:78]2[C@H:68]([OH:102])[C@@H:72]([O:114][C@@H:77]3[C@H:67]([OH:101])[C@@H:71]([O:113][C@H:74]4[C@H:55]([N:79]=[C:44]([CH3:3])[OH:87])[C@@H:61]([OH:95])[C@@H:57]([OH:91])[C@@H:48]([CH2:37][OH:82])[O:105]4)[C@@H:59]([OH:93])[C@@H:50]([CH2:39][OH:84])[O:107]3)[C@@H:60]([OH:94])[C@@H:53]([CH2:43][O:104][C@H:73]3[C@H:56]([N:80]=[C:45]([CH3:4])[OH:88])[C@@H:62]([OH:96])[C@H:69]([O:111][C@H:76]4[C@H:65]([OH:99])[C@@H:63]([OH:97])[C@@H:58]([OH:92])[C@@H:49]([CH2:38][OH:83])[O:106]4)[C@@H:51]([CH2:40][OH:85])[O:108]3)[O:110]2)[C@@H:52]([CH2:41][OH:86])[O:109]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:89])[OH:90] |
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