| Properties | Image |
|---|
| MNX_ID | MNXM28120 |
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| reference | lipidmapsM:LMSP0504AI04 |
| formula | C78H142N2O31 |
| global charge | 0 |
| mol weight | 1603.977 |
| InChIKey | YUTCSBHZCVGAAY-CXAYBYLWSA-N |
| InChI | InChI=1S/C78H142N2O31/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-54(87)80-48(49(86)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)44-100-74-66(98)63(95)68(52(42-83)106-74)107-77-67(99)71(59(91)51(41-82)103-77)110-73-55(79-47(5)85)70(69(53(43-84)105-73)108-75-64(96)60(92)56(88)45(3)101-75)109-78-72(62(94)58(90)50(40-81)104-78)111-76-65(97)61(93)57(89)46(4)102-76/h36,38,45-46,48-53,55-78,81-84,86,88-99H,6-35,37,39-44H2,1-5H3,(H,79,85)(H,80,87)/b38-36+/t45-,46-,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](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[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/C78H142N2O31/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-54(87)80-48(49(86)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)44-100-74-66(98)63(95)68(52(42-83)106-74)107-77-67(99)71(59(91)51(41-82)103-77)110-73-55(79-47(5)85)70(69(53(43-84)105-73)108-75-64(96)60(92)56(88)45(3)101-75)109-78-72(62(94)58(90)50(40-81)104-78)111-76-65(97)61(93)57(89)46(4)102-76/h36,38,45-46,48-53,55-78,81-84,86,88-99H,6-35,37,39-44H2,1-5H3,(H,79,85)(H,80,87)/b38-36+/t45-,46-,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 |
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| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][C:54](=[N:80][C@@H:48]([CH2:44][O:100][C@H:74]1[C@H:66]([OH:98])[C@@H:63]([OH:95])[C@H:68]([O:107][C@H:77]2[C@H:67]([OH:99])[C@@H:71]([O:110][C@H:73]3[C@H:55]([N:79]=[C:47]([CH3:5])[OH:85])[C@@H:70]([O:109][C@H:78]4[C@H:72]([O:111][C@@H:76]5[C@@H:65]([OH:97])[C@H:61]([OH:93])[C@H:57]([OH:89])[C@@H:46]([CH3:4])[O:102]5)[C@@H:62]([OH:94])[C@@H:58]([OH:90])[C@@H:50]([CH2:40][OH:81])[O:104]4)[C@H:69]([O:108][C@@H:75]4[C@@H:64]([OH:96])[C@H:60]([OH:92])[C@H:56]([OH:88])[C@@H:45]([CH3:3])[O:101]4)[C@@H:53]([CH2:43][OH:84])[O:105]3)[C@@H:59]([OH:91])[C@@H:51]([CH2:41][OH:82])[O:103]2)[C@@H:52]([CH2:42][OH:83])[O:106]1)[C@@H:49](/[CH:38]=[CH:36]/[CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:86])[OH:87] |
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