| Properties | Image |
|---|
| MNX_ID | MNXM28759 |
 |
| reference | glycosphingo:HMRKZSMDMGGNAU_XMNHQRAWSA_N |
| formula | C78H138N2O39 |
| global charge | 0 |
| mol weight | 1727.937 |
| InChIKey | HMRKZSMDMGGNAU-XMNHQRAWSA-N |
| InChI | InChI=1S/C78H138N2O39/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-43(88)42(80-52(93)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)40-108-72-61(101)60(100)64(50(38-85)111-72)113-74-63(103)70(119-78(76(106)107)33-45(90)55(95)68(117-78)57(97)47(92)35-82)65(51(39-86)112-74)114-71-53(79-41(3)87)66(58(98)48(36-83)109-71)115-73-62(102)69(59(99)49(37-84)110-73)118-77(75(104)105)32-44(89)54(94)67(116-77)56(96)46(91)34-81/h28,30,42-51,53-74,81-86,88-92,94-103H,4-27,29,31-40H2,1-3H3,(H,79,87)(H,80,93)(H,104,105)(H,106,107)/b30-28+/t42-,43+,44-,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-,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](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@]5(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C78H138N2O39/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-43(88)42(80-52(93)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)40-108-72-61(101)60(100)64(50(38-85)111-72)113-74-63(103)70(119-78(76(106)107)33-45(90)55(95)68(117-78)57(97)47(92)35-82)65(51(39-86)112-74)114-71-53(79-41(3)87)66(58(98)48(36-83)109-71)115-73-62(102)69(59(99)49(37-84)110-73)118-77(75(104)105)32-44(89)54(94)67(116-77)56(96)46(91)34-81/h28,30,42-51,53-74,81-86,88-92,94-103H,4-27,29,31-40H2,1-3H3,(H,79,87)(H,80,93)(H,104,105)(H,106,107)/b30-28+/t42-,43+,44-,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-,77-,78-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:24][CH2:26]/[CH:28]=[CH:30]/[C@H:43]([C@H:42]([CH2:40][O:108][C@H:72]1[C@H:61]([OH:101])[C@@H:60]([OH:100])[C@H:64]([O:113][C@H:74]2[C@H:63]([OH:103])[C@@H:70]([O:119][C@:78]3([C:76](=[O:106])[OH:107])[CH2:33][C@H:45]([OH:90])[C@@H:55]([OH:95])[C@H:68]([C@@H:57]([C@@H:47]([CH2:35][OH:82])[OH:92])[OH:97])[O:117]3)[C@@H:65]([O:114][C@H:71]3[C@H:53]([N:79]=[C:41]([CH3:3])[OH:87])[C@@H:66]([O:115][C@H:73]4[C@H:62]([OH:102])[C@@H:69]([O:118][C@:77]5([C:75](=[O:104])[OH:105])[CH2:32][C@H:44]([OH:89])[C@@H:54]([OH:94])[C@H:67]([C@@H:56]([C@@H:46]([CH2:34][OH:81])[OH:91])[OH:96])[O:116]5)[C@@H:59]([OH:99])[C@@H:49]([CH2:37][OH:84])[O:110]4)[C@@H:58]([OH:98])[C@@H:48]([CH2:36][OH:83])[O:109]3)[C@@H:51]([CH2:39][OH:86])[O:112]2)[C@@H:50]([CH2:38][OH:85])[O:111]1)[N:80]=[C:52]([CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:93])[OH:88] |
|