| Properties | Image |
|---|
| MNX_ID | MNXM522844 |
 |
| reference | glycosphingo:PGYZBWCSWVXREH_YOHMDMNZSA_L |
| formula | C84H142N4O39 |
| global charge | -2 |
| mol weight | 1832.049 |
| InChIKey | PGYZBWCSWVXREH-YOHMDMNZSA-L |
| InChI | InChI=1S/C84H144N4O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(102)88-48(49(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-116-78-68(109)66(107)72(56(42-93)119-78)122-79-69(110)67(108)71(57(43-94)120-79)121-77-61(87-47(5)97)73(63(104)53(39-90)117-77)123-80-70(111)76(64(105)54(40-91)118-80)127-84(82(114)115)37-51(100)60(86-46(4)96)75(126-84)65(106)55(41-92)124-83(81(112)113)36-50(99)59(85-45(3)95)74(125-83)62(103)52(101)38-89/h14,16,20-21,32,34,48-57,59-80,89-94,98-101,103-111H,6-13,15,17-19,22-31,33,35-44H2,1-5H3,(H,85,95)(H,86,96)(H,87,97)(H,88,102)(H,112,113)(H,114,115)/p-2/b16-14-,21-20-,34-32+/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 | CCCCC/C=C\C/C=C\CCCCCCCC(=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]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](CO)O[C@]6(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)O5)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C84H144N4O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(102)88-48(49(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-116-78-68(109)66(107)72(56(42-93)119-78)122-79-69(110)67(108)71(57(43-94)120-79)121-77-61(87-47(5)97)73(63(104)53(39-90)117-77)123-80-70(111)76(64(105)54(40-91)118-80)127-84(82(114)115)37-51(100)60(86-46(4)96)75(126-84)65(106)55(41-92)124-83(81(112)113)36-50(99)59(85-45(3)95)74(125-83)62(103)52(101)38-89/h14,16,20-21,32,34,48-57,59-80,89-94,98-101,103-111H,6-13,15,17-19,22-31,33,35-44H2,1-5H3,(H,85,95)(H,86,96)(H,87,97)(H,88,102)(H,112,113)(H,114,115)/b16-14-,21-20-,34-32+/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 (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12]/[CH:14]=[CH:16]\[CH2:18]/[CH:20]=[CH:21]\[CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][C:58](=[N:88][C@@H:48]([CH2:44][O:116][C@H:78]1[C@H:68]([OH:109])[C@@H:66]([OH:107])[C@H:72]([O:122][C@H:79]2[C@H:69]([OH:110])[C@@H:67]([OH:108])[C@@H:71]([O:121][C@H:77]3[C@H:61]([N:87]=[C:47]([CH3:5])[OH:97])[C@@H:73]([O:123][C@H:80]4[C@H:70]([OH:111])[C@@H:76]([O:127][C@:84]5([C:82](=[O:114])[OH:115])[CH2:37][C@H:51]([OH:100])[C@@H:60]([N:86]=[C:46]([CH3:4])[OH:96])[C@H:75]([C@@H:65]([C@@H:55]([CH2:41][OH:92])[O:124][C@:83]6([C:81](=[O:112])[OH:113])[CH2:36][C@H:50]([OH:99])[C@@H:59]([N:85]=[C:45]([CH3:3])[OH:95])[C@H:74]([C@@H:62]([C@@H:52]([CH2:38][OH:89])[OH:101])[OH:103])[O:125]6)[OH:106])[O:126]5)[C@@H:64]([OH:105])[C@@H:54]([CH2:40][OH:91])[O:118]4)[C@@H:63]([OH:104])[C@@H:53]([CH2:39][OH:90])[O:117]3)[C@@H:57]([CH2:43][OH:94])[O:120]2)[C@@H:56]([CH2:42][OH:93])[O:119]1)[C@@H:49](/[CH:34]=[CH:32]/[CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:98])[OH:102] |
|