| Properties | Image |
|---|
| MNX_ID | MNXM25707 |
 |
| reference | lipidmapsM:LMSP0505CV04 |
| formula | C78H142N2O32 |
| global charge | 0 |
| mol weight | 1619.976 |
| InChIKey | PKYFLFIHSOYGLQ-ONZIAHJWSA-N |
| InChI | InChI=1S/C78H142N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(88)80-47(48(87)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-101-74-65(98)62(95)68(52(42-84)107-74)108-77-66(99)71(58(91)50(40-82)104-77)111-73-55(79-46(4)86)70(110-75-63(96)60(93)56(89)45(3)102-75)69(53(43-85)106-73)109-78-67(100)72(59(92)51(41-83)105-78)112-76-64(97)61(94)57(90)49(39-81)103-76/h35,37,45,47-53,55-78,81-85,87,89-100H,5-34,36,38-44H2,1-4H3,(H,79,86)(H,80,88)/b37-35+/t45-,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+/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](O[C@@H]3O[C@H](CO)[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]5O)[C@H]4O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C78H142N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(88)80-47(48(87)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-101-74-65(98)62(95)68(52(42-84)107-74)108-77-66(99)71(58(91)50(40-82)104-77)111-73-55(79-46(4)86)70(110-75-63(96)60(93)56(89)45(3)102-75)69(53(43-85)106-73)109-78-67(100)72(59(92)51(41-83)105-78)112-76-64(97)61(94)57(90)49(39-81)103-76/h35,37,45,47-53,55-78,81-85,87,89-100H,5-34,36,38-44H2,1-4H3,(H,79,86)(H,80,88)/b37-35+/t45-,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+/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][CH2:23][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][C:54](=[N:80][C@@H:47]([CH2:44][O:101][C@H:74]1[C@H:65]([OH:98])[C@@H:62]([OH:95])[C@H:68]([O:108][C@H:77]2[C@H:66]([OH:99])[C@@H:71]([O:111][C@H:73]3[C@H:55]([N:79]=[C:46]([CH3:4])[OH:86])[C@@H:70]([O:110][C@@H:75]4[C@@H:63]([OH:96])[C@H:60]([OH:93])[C@H:56]([OH:89])[C@@H:45]([CH3:3])[O:102]4)[C@H:69]([O:109][C@H:78]4[C@H:67]([OH:100])[C@@H:72]([O:112][C@@H:76]5[C@H:64]([OH:97])[C@@H:61]([OH:94])[C@@H:57]([OH:90])[C@@H:49]([CH2:39][OH:81])[O:103]5)[C@@H:59]([OH:92])[C@@H:51]([CH2:41][OH:83])[O:105]4)[C@@H:53]([CH2:43][OH:85])[O:106]3)[C@@H:58]([OH:91])[C@@H:50]([CH2:40][OH:82])[O:104]2)[C@@H:52]([CH2:42][OH:84])[O:107]1)[C@@H:48](/[CH:37]=[CH:35]/[CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:87])[OH:88] |
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