| Properties | Image |
|---|
| MNX_ID | MNXM22780 |
 |
| reference | glycosphingo:DOVPOJRXMMFGEN_QPWCZZBUSA_N |
| formula | C76H137N3O33 |
| global charge | 0 |
| mol weight | 1620.92 |
| InChIKey | DOVPOJRXMMFGEN-QPWCZZBUSA-N |
| InChI | InChI=1S/C76H137N3O33/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(88)79-44(45(87)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-101-73-65(99)62(96)69(50(39-84)107-73)111-76-66(100)70(112-72-54(78-43(4)86)59(93)68(49(38-83)106-72)110-75-64(98)61(95)56(90)47(36-81)104-75)57(91)51(108-76)41-102-71-53(77-42(3)85)58(92)67(48(37-82)105-71)109-74-63(97)60(94)55(89)46(35-80)103-74/h31,33,44-51,53-76,80-84,87,89-100H,5-30,32,34-41H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b33-31+/t44-,45+,46+,47+,48+,49+,50+,51+,53+,54+,55-,56-,57-,58+,59+,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70-,71+,72-,73+,74-,75-,76-/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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C76H137N3O33/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(88)79-44(45(87)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-101-73-65(99)62(96)69(50(39-84)107-73)111-76-66(100)70(112-72-54(78-43(4)86)59(93)68(49(38-83)106-72)110-75-64(98)61(95)56(90)47(36-81)104-75)57(91)51(108-76)41-102-71-53(77-42(3)85)58(92)67(48(37-82)105-71)109-74-63(97)60(94)55(89)46(35-80)103-74/h31,33,44-51,53-76,80-84,87,89-100H,5-30,32,34-41H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b33-31+/t44-,45+,46+,47+,48+,49+,50+,51+,53+,54+,55-,56-,57-,58+,59+,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70-,71+,72-,73+,74-,75-,76-/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][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][C:52](=[N:79][C@@H:44]([CH2:40][O:101][C@H:73]1[C@H:65]([OH:99])[C@@H:62]([OH:96])[C@H:69]([O:111][C@H:76]2[C@H:66]([OH:100])[C@@H:70]([O:112][C@H:72]3[C@H:54]([N:78]=[C:43]([CH3:4])[OH:86])[C@@H:59]([OH:93])[C@H:68]([O:110][C@H:75]4[C@H:64]([OH:98])[C@@H:61]([OH:95])[C@@H:56]([OH:90])[C@@H:47]([CH2:36][OH:81])[O:104]4)[C@@H:49]([CH2:38][OH:83])[O:106]3)[C@@H:57]([OH:91])[C@@H:51]([CH2:41][O:102][C@H:71]3[C@H:53]([N:77]=[C:42]([CH3:3])[OH:85])[C@@H:58]([OH:92])[C@H:67]([O:109][C@H:74]4[C@H:63]([OH:97])[C@@H:60]([OH:94])[C@@H:55]([OH:89])[C@@H:46]([CH2:35][OH:80])[O:103]4)[C@@H:48]([CH2:37][OH:82])[O:105]3)[O:108]2)[C@@H:50]([CH2:39][OH:84])[O:107]1)[C@@H:45](/[CH:33]=[CH:31]/[CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:87])[OH:88] |
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