| Properties | Image |
|---|
| MNX_ID | MNXM29391 |
 |
| reference | glycosphingo:JBDMXJUDMIAMJB_RERWBDDVSA_M |
| formula | C83H147N4O36 |
| global charge | -1 |
| mol weight | 1777.081 |
| InChIKey | JBDMXJUDMIAMJB-RERWBDDVSA-M |
| InChI | InChI=1S/C83H148N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58(100)87-49(50(97)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-112-79-68(107)67(106)71(56(43-92)116-79)118-81-70(109)76(123-83(82(110)111)38-51(98)59(84-46(3)94)74(122-83)62(101)52(99)39-88)72(57(44-93)117-81)119-78-61(86-48(5)96)73(64(103)54(41-90)114-78)120-80-69(108)75(65(104)55(42-91)115-80)121-77-60(85-47(4)95)66(105)63(102)53(40-89)113-77/h34,36,49-57,59-81,88-93,97-99,101-109H,6-33,35,37-45H2,1-5H3,(H,84,94)(H,85,95)(H,86,96)(H,87,100)(H,110,111)/p-1/b36-34+/t49-,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-,81-,83-/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@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=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/C83H148N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58(100)87-49(50(97)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-112-79-68(107)67(106)71(56(43-92)116-79)118-81-70(109)76(123-83(82(110)111)38-51(98)59(84-46(3)94)74(122-83)62(101)52(99)39-88)72(57(44-93)117-81)119-78-61(86-48(5)96)73(64(103)54(41-90)114-78)120-80-69(108)75(65(104)55(42-91)115-80)121-77-60(85-47(4)95)66(105)63(102)53(40-89)113-77/h34,36,49-57,59-81,88-93,97-99,101-109H,6-33,35,37-45H2,1-5H3,(H,84,94)(H,85,95)(H,86,96)(H,87,100)(H,110,111)/b36-34+/t49-,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-,81-,83-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:21][CH2:22][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][C:58](=[N:87][C@@H:49]([CH2:45][O:112][C@H:79]1[C@H:68]([OH:107])[C@@H:67]([OH:106])[C@H:71]([O:118][C@H:81]2[C@H:70]([OH:109])[C@@H:76]([O:123][C@:83]3([C:82](=[O:110])[OH:111])[CH2:38][C@H:51]([OH:98])[C@@H:59]([N:84]=[C:46]([CH3:3])[OH:94])[C@H:74]([C@@H:62]([C@@H:52]([CH2:39][OH:88])[OH:99])[OH:101])[O:122]3)[C@@H:72]([O:119][C@H:78]3[C@H:61]([N:86]=[C:48]([CH3:5])[OH:96])[C@@H:73]([O:120][C@H:80]4[C@H:69]([OH:108])[C@@H:75]([O:121][C@H:77]5[C@H:60]([N:85]=[C:47]([CH3:4])[OH:95])[C@@H:66]([OH:105])[C@H:63]([OH:102])[C@@H:53]([CH2:40][OH:89])[O:113]5)[C@@H:65]([OH:104])[C@@H:55]([CH2:42][OH:91])[O:115]4)[C@@H:64]([OH:103])[C@@H:54]([CH2:41][OH:90])[O:114]3)[C@@H:57]([CH2:44][OH:93])[O:117]2)[C@@H:56]([CH2:43][OH:92])[O:116]1)[C@@H:50](/[CH:36]=[CH:34]/[CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:97])[OH:100] |
|