| Properties | Image |
|---|
| MNX_ID | MNXM1440021 |
 |
| reference | glycosphingo:SAMZYBBXSUKFPV_FCSZCFIQSA_M |
| formula | C99H173N4O46 |
| global charge | -1 |
| mol weight | 2155.455 |
| InChIKey | SAMZYBBXSUKFPV-FCSZCFIQSA-M |
| InChI | InChI=1S/C99H174N4O46/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-57(115)90(131)103-55(56(114)40-38-36-34-32-30-28-20-18-16-14-12-10-8-2)50-134-93-78(127)76(125)82(63(47-108)140-93)142-97-81(130)89(84(65(49-110)141-97)143-91-67(101-53(5)112)74(123)71(120)60(44-105)136-91)147-95-79(128)87(72(121)61(45-106)137-95)146-92-68(102-54(6)113)86(145-94-77(126)75(124)69(118)51(3)135-94)83(64(48-109)139-92)144-96-80(129)88(73(122)62(46-107)138-96)149-99(98(132)133)42-58(116)66(100-52(4)111)85(148-99)70(119)59(117)43-104/h21-22,38,40,51,55-89,91-97,104-110,114-130H,7-20,23-37,39,41-50H2,1-6H3,(H,100,111)(H,101,112)(H,102,113)(H,103,131)(H,132,133)/p-1/b22-21-,40-38+/t51-,55-,56+,57?,58-,59+,60+,61+,62+,63+,64+,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+,91-,92-,93+,94-,95+,96-,97-,99-/m0/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(=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]3NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](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)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C99H174N4O46/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-57(115)90(131)103-55(56(114)40-38-36-34-32-30-28-20-18-16-14-12-10-8-2)50-134-93-78(127)76(125)82(63(47-108)140-93)142-97-81(130)89(84(65(49-110)141-97)143-91-67(101-53(5)112)74(123)71(120)60(44-105)136-91)147-95-79(128)87(72(121)61(45-106)137-95)146-92-68(102-54(6)113)86(145-94-77(126)75(124)69(118)51(3)135-94)83(64(48-109)139-92)144-96-80(129)88(73(122)62(46-107)138-96)149-99(98(132)133)42-58(116)66(100-52(4)111)85(148-99)70(119)59(117)43-104/h21-22,38,40,51,55-89,91-97,104-110,114-130H,7-20,23-37,39,41-50H2,1-6H3,(H,100,111)(H,101,112)(H,102,113)(H,103,131)(H,132,133)/b22-21-,40-38+/t51-,55-,56+,57?,58-,59+,60+,61+,62+,63+,64+,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+,91-,92-,93+,94-,95+,96-,97-,99-/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][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH:57]([C:90](=[N:103][C@@H:55]([CH2:50][O:134][C@H:93]1[C@H:78]([OH:127])[C@@H:76]([OH:125])[C@H:82]([O:142][C@H:97]2[C@H:81]([OH:130])[C@@H:89]([O:147][C@@H:95]3[C@H:79]([OH:128])[C@@H:87]([O:146][C@H:92]4[C@H:68]([N:102]=[C:54]([CH3:6])[OH:113])[C@@H:86]([O:145][C@H:94]5[C@@H:77]([OH:126])[C@H:75]([OH:124])[C@H:69]([OH:118])[C@H:51]([CH3:3])[O:135]5)[C@H:83]([O:144][C@H:96]5[C@H:80]([OH:129])[C@@H:88]([O:149][C@:99]6([C:98](=[O:132])[OH:133])[CH2:42][C@H:58]([OH:116])[C@@H:66]([N:100]=[C:52]([CH3:4])[OH:111])[C@H:85]([C@@H:70]([C@@H:59]([CH2:43][OH:104])[OH:117])[OH:119])[O:148]6)[C@@H:73]([OH:122])[C@@H:62]([CH2:46][OH:107])[O:138]5)[C@@H:64]([CH2:48][OH:109])[O:139]4)[C@@H:72]([OH:121])[C@@H:61]([CH2:45][OH:106])[O:137]3)[C@@H:84]([O:143][C@H:91]3[C@H:67]([N:101]=[C:53]([CH3:5])[OH:112])[C@@H:74]([OH:123])[C@@H:71]([OH:120])[C@@H:60]([CH2:44][OH:105])[O:136]3)[C@@H:65]([CH2:49][OH:110])[O:141]2)[C@@H:63]([CH2:47][OH:108])[O:140]1)[C@@H:56](/[CH:40]=[CH:38]/[CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:114])[OH:131])[OH:115] |
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