| Properties | Image |
|---|
| MNX_ID | MNXM26075 |
 |
| reference | glycosphingo:CZINTTOMTUZBID_LGPXLVRLSA_M |
| formula | C84H148N3O39 |
| global charge | -1 |
| mol weight | 1824.09 |
| InChIKey | CZINTTOMTUZBID-LGPXLVRLSA-M |
| InChI | InChI=1S/C84H149N3O39/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-58(101)87-48(49(96)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)45-115-78-67(108)66(107)70(56(43-92)118-78)120-80-69(110)76(126-84(82(113)114)38-51(98)61(102)74(124-84)63(104)53(100)40-89)71(57(44-93)119-80)121-77-60(86-47(4)95)72(64(105)54(41-90)116-77)122-79-68(109)75(65(106)55(42-91)117-79)125-83(81(111)112)37-50(97)59(85-46(3)94)73(123-83)62(103)52(99)39-88/h33,35,48-57,59-80,88-93,96-100,102-110H,5-32,34,36-45H2,1-4H3,(H,85,94)(H,86,95)(H,87,101)(H,111,112)(H,113,114)/p-1/b35-33+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71-,72+,73+,74+,75-,76+,77-,78+,79-,80-,83-,84-/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](NC(C)=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)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C84H149N3O39/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-58(101)87-48(49(96)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)45-115-78-67(108)66(107)70(56(43-92)118-78)120-80-69(110)76(126-84(82(113)114)38-51(98)61(102)74(124-84)63(104)53(100)40-89)71(57(44-93)119-80)121-77-60(86-47(4)95)72(64(105)54(41-90)116-77)122-79-68(109)75(65(106)55(42-91)117-79)125-83(81(111)112)37-50(97)59(85-46(3)94)73(123-83)62(103)52(99)39-88/h33,35,48-57,59-80,88-93,96-100,102-110H,5-32,34,36-45H2,1-4H3,(H,85,94)(H,86,95)(H,87,101)(H,111,112)(H,113,114)/b35-33+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71-,72+,73+,74+,75-,76+,77-,78+,79-,80-,83-,84-/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][CH2:21][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][C:58](=[N:87][C@@H:48]([CH2:45][O:115][C@H:78]1[C@H:67]([OH:108])[C@@H:66]([OH:107])[C@H:70]([O:120][C@H:80]2[C@H:69]([OH:110])[C@@H:76]([O:126][C@:84]3([C:82](=[O:113])[OH:114])[CH2:38][C@H:51]([OH:98])[C@@H:61]([OH:102])[C@H:74]([C@@H:63]([C@@H:53]([CH2:40][OH:89])[OH:100])[OH:104])[O:124]3)[C@@H:71]([O:121][C@H:77]3[C@H:60]([N:86]=[C:47]([CH3:4])[OH:95])[C@@H:72]([O:122][C@H:79]4[C@H:68]([OH:109])[C@@H:75]([O:125][C@:83]5([C:81](=[O:111])[OH:112])[CH2:37][C@H:50]([OH:97])[C@@H:59]([N:85]=[C:46]([CH3:3])[OH:94])[C@H:73]([C@@H:62]([C@@H:52]([CH2:39][OH:88])[OH:99])[OH:103])[O:123]5)[C@@H:65]([OH:106])[C@@H:55]([CH2:42][OH:91])[O:117]4)[C@@H:64]([OH:105])[C@@H:54]([CH2:41][OH:90])[O:116]3)[C@@H:57]([CH2:44][OH:93])[O:119]2)[C@@H:56]([CH2:43][OH:92])[O:118]1)[C@@H:49](/[CH:35]=[CH:33]/[CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:96])[OH:101] |
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