| Properties | Image |
|---|
| MNX_ID | MNXM1102528 |
 |
| reference | glycosphingo:AMRZHSCCIRNNLZ_DZXWVVDUSA_K |
| formula | C103H178N5O47 |
| global charge | -3 |
| mol weight | 2238.545 |
| InChIKey | AMRZHSCCIRNNLZ-DZXWVVDUSA-K |
| InChI | InChI=1S/C103H181N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(126)108-60(61(120)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-142-95-83(133)82(132)86(70(53-114)145-95)147-97-85(135)93(155-103(100(140)141)47-63(122)74(105-57(4)117)90(152-103)78(128)66(125)49-110)87(71(54-115)146-97)148-94-76(107-59(6)119)88(79(129)67(50-111)143-94)149-96-84(134)92(80(130)68(51-112)144-96)154-102(99(138)139)46-64(123)75(106-58(5)118)91(153-102)81(131)69(52-113)150-101(98(136)137)45-62(121)73(104-56(3)116)89(151-101)77(127)65(124)48-109/h41,43,60-71,73-97,109-115,120-125,127-135H,7-40,42,44-55H2,1-6H3,(H,104,116)(H,105,117)(H,106,118)(H,107,119)(H,108,126)(H,136,137)(H,138,139)(H,140,141)/p-3/b43-41+/t60-,61+,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,73+,74+,75+,76+,77+,78+,79-,80-,81+,82+,83+,84+,85+,86+,87-,88+,89+,90+,91+,92-,93+,94-,95+,96-,97-,101+,102-,103-/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](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@]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)CCCCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C103H181N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(126)108-60(61(120)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-142-95-83(133)82(132)86(70(53-114)145-95)147-97-85(135)93(155-103(100(140)141)47-63(122)74(105-57(4)117)90(152-103)78(128)66(125)49-110)87(71(54-115)146-97)148-94-76(107-59(6)119)88(79(129)67(50-111)143-94)149-96-84(134)92(80(130)68(51-112)144-96)154-102(99(138)139)46-64(123)75(106-58(5)118)91(153-102)81(131)69(52-113)150-101(98(136)137)45-62(121)73(104-56(3)116)89(151-101)77(127)65(124)48-109/h41,43,60-71,73-97,109-115,120-125,127-135H,7-40,42,44-55H2,1-6H3,(H,104,116)(H,105,117)(H,106,118)(H,107,119)(H,108,126)(H,136,137)(H,138,139)(H,140,141)/b43-41+/t60-,61+,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,73+,74+,75+,76+,77+,78+,79-,80-,81+,82+,83+,84+,85+,86+,87-,88+,89+,90+,91+,92-,93+,94-,95+,96-,97-,101+,102-,103-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][CH2:44][C:72](=[N:108][C@@H:60]([CH2:55][O:142][C@H:95]1[C@H:83]([OH:133])[C@@H:82]([OH:132])[C@H:86]([O:147][C@H:97]2[C@H:85]([OH:135])[C@@H:93]([O:155][C@:103]3([C:100](=[O:140])[OH:141])[CH2:47][C@H:63]([OH:122])[C@@H:74]([N:105]=[C:57]([CH3:4])[OH:117])[C@H:90]([C@@H:78]([C@@H:66]([CH2:49][OH:110])[OH:125])[OH:128])[O:152]3)[C@@H:87]([O:148][C@H:94]3[C@H:76]([N:107]=[C:59]([CH3:6])[OH:119])[C@@H:88]([O:149][C@H:96]4[C@H:84]([OH:134])[C@@H:92]([O:154][C@:102]5([C:99](=[O:138])[OH:139])[CH2:46][C@H:64]([OH:123])[C@@H:75]([N:106]=[C:58]([CH3:5])[OH:118])[C@H:91]([C@@H:81]([C@@H:69]([CH2:52][OH:113])[O:150][C@:101]6([C:98](=[O:136])[OH:137])[CH2:45][C@H:62]([OH:121])[C@@H:73]([N:104]=[C:56]([CH3:3])[OH:116])[C@H:89]([C@@H:77]([C@@H:65]([CH2:48][OH:109])[OH:124])[OH:127])[O:151]6)[OH:131])[O:153]5)[C@@H:80]([OH:130])[C@@H:68]([CH2:51][OH:112])[O:144]4)[C@@H:79]([OH:129])[C@@H:67]([CH2:50][OH:111])[O:143]3)[C@@H:71]([CH2:54][OH:115])[O:146]2)[C@@H:70]([CH2:53][OH:114])[O:145]1)[C@@H:61](/[CH:43]=[CH:41]/[CH2:39][CH2:37][CH2:35][CH2:33][CH2:31][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:120])[OH:126] |
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