| Properties | Image |
|---|
| MNX_ID | MNXM28077 |
 |
| reference | glycosphingo:NDBRUMCYAJFZPW_RRDJPIBOSA_K |
| formula | C103H176N5O47 |
| global charge | -3 |
| mol weight | 2236.529 |
| InChIKey | NDBRUMCYAJFZPW-RRDJPIBOSA-K |
| InChI | InChI=1S/C103H179N5O47/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(125)108-60(61(119)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-142-95-84(133)82(131)88(69(52-113)145-95)149-96-85(134)83(132)87(70(53-114)146-96)148-94-76(107-59(6)118)89(150-97-86(135)93(79(128)67(50-111)144-97)155-103(100(140)141)47-64(122)74(105-57(4)116)91(154-103)78(127)66(124)49-110)81(130)71(147-94)55-143-101(98(136)137)45-62(120)75(106-58(5)117)92(152-101)80(129)68(51-112)151-102(99(138)139)46-63(121)73(104-56(3)115)90(153-102)77(126)65(123)48-109/h21-22,41,43,60-71,73-97,109-114,119-124,126-135H,7-20,23-40,42,44-55H2,1-6H3,(H,104,115)(H,105,116)(H,106,117)(H,107,118)(H,108,125)(H,136,137)(H,138,139)(H,140,141)/p-3/b22-21-,43-41+/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 | CCCCCCCC/C=C\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]3O[C@H](CO[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)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)O4)[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@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C103H179N5O47/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(125)108-60(61(119)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-142-95-84(133)82(131)88(69(52-113)145-95)149-96-85(134)83(132)87(70(53-114)146-96)148-94-76(107-59(6)118)89(150-97-86(135)93(79(128)67(50-111)144-97)155-103(100(140)141)47-64(122)74(105-57(4)116)91(154-103)78(127)66(124)49-110)81(130)71(147-94)55-143-101(98(136)137)45-62(120)75(106-58(5)117)92(152-101)80(129)68(51-112)151-102(99(138)139)46-63(121)73(104-56(3)115)90(153-102)77(126)65(123)48-109/h21-22,41,43,60-71,73-97,109-114,119-124,126-135H,7-20,23-40,42,44-55H2,1-6H3,(H,104,115)(H,105,116)(H,106,117)(H,107,118)(H,108,125)(H,136,137)(H,138,139)(H,140,141)/b22-21-,43-41+/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]/[CH:21]=[CH: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]([CH2:54][O:142][C@H:95]1[C@H:84]([OH:133])[C@@H:82]([OH:131])[C@H:88]([O:149][C@H:96]2[C@H:85]([OH:134])[C@@H:83]([OH:132])[C@@H:87]([O:148][C@H:94]3[C@H:76]([N:107]=[C:59]([CH3:6])[OH:118])[C@@H:89]([O:150][C@H:97]4[C@H:86]([OH:135])[C@@H:93]([O:155][C@:103]5([C:100](=[O:140])[OH:141])[CH2:47][C@H:64]([OH:122])[C@@H:74]([N:105]=[C:57]([CH3:4])[OH:116])[C@H:91]([C@@H:78]([C@@H:66]([CH2:49][OH:110])[OH:124])[OH:127])[O:154]5)[C@@H:79]([OH:128])[C@@H:67]([CH2:50][OH:111])[O:144]4)[C@@H:81]([OH:130])[C@@H:71]([CH2:55][O:143][C@:101]4([C:98](=[O:136])[OH:137])[CH2:45][C@H:62]([OH:120])[C@@H:75]([N:106]=[C:58]([CH3:5])[OH:117])[C@H:92]([C@@H:80]([C@@H:68]([CH2:51][OH:112])[O:151][C@:102]5([C:99](=[O:138])[OH:139])[CH2:46][C@H:63]([OH:121])[C@@H:73]([N:104]=[C:56]([CH3:3])[OH:115])[C@H:90]([C@@H:77]([C@@H:65]([CH2:48][OH:109])[OH:123])[OH:126])[O:153]5)[OH:129])[O:152]4)[O:147]3)[C@@H:70]([CH2:53][OH:114])[O:146]2)[C@@H:69]([CH2:52][OH:113])[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:119])[OH:125] |
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