| Properties | Image |
|---|
| MNX_ID | MNXM1107076 |
 |
| reference | glycosphingo:DZFUGMQMHLTYMH_PGZWNECNSA_M |
| formula | C97H170N5O46 |
| global charge | -1 |
| mol weight | 2142.416 |
| InChIKey | DZFUGMQMHLTYMH-PGZWNECNSA-M |
| InChI | InChI=1S/C97H171N5O46/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-64(117)102-53(54(114)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-133-92-78(127)77(126)84(62(46-109)140-92)144-93-79(128)86(71(120)58(42-105)136-93)145-90-67(100-51(5)112)75(124)82(60(44-107)138-90)142-94-80(129)87(73(122)63(141-94)48-134-89-66(99-50(4)111)74(123)70(119)57(41-104)135-89)146-91-68(101-52(6)113)76(125)83(61(45-108)139-91)143-95-81(130)88(72(121)59(43-106)137-95)148-97(96(131)132)39-55(115)65(98-49(3)110)85(147-97)69(118)56(116)40-103/h35,37,53-63,65-95,103-109,114-116,118-130H,7-34,36,38-48H2,1-6H3,(H,98,110)(H,99,111)(H,100,112)(H,101,113)(H,102,117)(H,131,132)/p-1/b37-35+/t53-,54+,55-,56+,57+,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69+,70+,71-,72-,73-,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86-,87-,88-,89+,90-,91+,92+,93-,94-,95-,97-/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C97H171N5O46/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-64(117)102-53(54(114)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-133-92-78(127)77(126)84(62(46-109)140-92)144-93-79(128)86(71(120)58(42-105)136-93)145-90-67(100-51(5)112)75(124)82(60(44-107)138-90)142-94-80(129)87(73(122)63(141-94)48-134-89-66(99-50(4)111)74(123)70(119)57(41-104)135-89)146-91-68(101-52(6)113)76(125)83(61(45-108)139-91)143-95-81(130)88(72(121)59(43-106)137-95)148-97(96(131)132)39-55(115)65(98-49(3)110)85(147-97)69(118)56(116)40-103/h35,37,53-63,65-95,103-109,114-116,118-130H,7-34,36,38-48H2,1-6H3,(H,98,110)(H,99,111)(H,100,112)(H,101,113)(H,102,117)(H,131,132)/b37-35+/t53-,54+,55-,56+,57+,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69+,70+,71-,72-,73-,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86-,87-,88-,89+,90-,91+,92+,93-,94-,95-,97-/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][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][C:64](=[N:102][C@@H:53]([CH2:47][O:133][C@H:92]1[C@H:78]([OH:127])[C@@H:77]([OH:126])[C@H:84]([O:144][C@H:93]2[C@H:79]([OH:128])[C@@H:86]([O:145][C@H:90]3[C@H:67]([N:100]=[C:51]([CH3:5])[OH:112])[C@@H:75]([OH:124])[C@H:82]([O:142][C@H:94]4[C@H:80]([OH:129])[C@@H:87]([O:146][C@@H:91]5[C@H:68]([N:101]=[C:52]([CH3:6])[OH:113])[C@@H:76]([OH:125])[C@H:83]([O:143][C@H:95]6[C@H:81]([OH:130])[C@@H:88]([O:148][C@:97]7([C:96](=[O:131])[OH:132])[CH2:39][C@H:55]([OH:115])[C@@H:65]([N:98]=[C:49]([CH3:3])[OH:110])[C@H:85]([C@@H:69]([C@@H:56]([CH2:40][OH:103])[OH:116])[OH:118])[O:147]7)[C@@H:72]([OH:121])[C@@H:59]([CH2:43][OH:106])[O:137]6)[C@@H:61]([CH2:45][OH:108])[O:139]5)[C@@H:73]([OH:122])[C@@H:63]([CH2:48][O:134][C@H:89]5[C@H:66]([N:99]=[C:50]([CH3:4])[OH:111])[C@@H:74]([OH:123])[C@H:70]([OH:119])[C@@H:57]([CH2:41][OH:104])[O:135]5)[O:141]4)[C@@H:60]([CH2:44][OH:107])[O:138]3)[C@@H:71]([OH:120])[C@@H:58]([CH2:42][OH:105])[O:136]2)[C@@H:62]([CH2:46][OH:109])[O:140]1)[C@@H:54](/[CH:37]=[CH:35]/[CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:114])[OH:117] |
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