| Properties | Image |
|---|
| MNX_ID | MNXM1446754 |
 |
| reference | glycosphingo:XBPGEURBPVBXMW_SAMMPZHCSA_N |
| formula | C80H145N3O37 |
| global charge | 0 |
| mol weight | 1741.024 |
| InChIKey | XBPGEURBPVBXMW-SAMMPZHCSA-N |
| InChI | InChI=1S/C80H145N3O37/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(92)44(83-52(93)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-107-76-65(104)62(101)69(50(38-88)114-76)116-80-66(105)72(57(96)47(35-85)111-80)119-74-53(81-42(4)90)59(98)68(49(37-87)112-74)115-79-67(106)73(58(97)48(36-86)110-79)120-75-54(82-43(5)91)71(118-78-64(103)61(100)56(95)46(34-84)109-78)70(51(39-89)113-75)117-77-63(102)60(99)55(94)41(3)108-77/h41,44-51,53-80,84-89,92,94-106H,6-40H2,1-5H3,(H,81,90)(H,82,91)(H,83,93)/t41-,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-,75-,76+,77-,78-,79-,80-/m0/s1 |
| SMILES | CCCCCCCCCCCCCCCC(=O)N[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]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C80H145N3O37/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(92)44(83-52(93)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-107-76-65(104)62(101)69(50(38-88)114-76)116-80-66(105)72(57(96)47(35-85)111-80)119-74-53(81-42(4)90)59(98)68(49(37-87)112-74)115-79-67(106)73(58(97)48(36-86)110-79)120-75-54(82-43(5)91)71(118-78-64(103)61(100)56(95)46(34-84)109-78)70(51(39-89)113-75)117-77-63(102)60(99)55(94)41(3)108-77/h41,44-51,53-80,84-89,92,94-106H,6-40H2,1-5H3,(H,81,90)(H,82,91)(H,83,93)/t41-,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-,75-,76+,77-,78-,79-,80-/m0/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][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][C@H:45]([C@H:44]([CH2:40][O:107][C@H:76]1[C@H:65]([OH:104])[C@@H:62]([OH:101])[C@H:69]([O:116][C@H:80]2[C@H:66]([OH:105])[C@@H:72]([O:119][C@H:74]3[C@H:53]([N:81]=[C:42]([CH3:4])[OH:90])[C@@H:59]([OH:98])[C@H:68]([O:115][C@H:79]4[C@H:67]([OH:106])[C@@H:73]([O:120][C@H:75]5[C@H:54]([N:82]=[C:43]([CH3:5])[OH:91])[C@@H:71]([O:118][C@H:78]6[C@H:64]([OH:103])[C@@H:61]([OH:100])[C@@H:56]([OH:95])[C@@H:46]([CH2:34][OH:84])[O:109]6)[C@H:70]([O:117][C@H:77]6[C@@H:63]([OH:102])[C@H:60]([OH:99])[C@H:55]([OH:94])[C@H:41]([CH3:3])[O:108]6)[C@@H:51]([CH2:39][OH:89])[O:113]5)[C@@H:58]([OH:97])[C@@H:48]([CH2:36][OH:86])[O:110]4)[C@@H:49]([CH2:37][OH:87])[O:112]3)[C@@H:57]([OH:96])[C@@H:47]([CH2:35][OH:85])[O:111]2)[C@@H:50]([CH2:38][OH:88])[O:114]1)[N:83]=[C:52]([CH2:33][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][CH3:2])[OH:93])[OH:92] |
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