| Properties | Image |
|---|
| MNX_ID | MNXM26869 |
 |
| reference | glycosphingo:POXPGJAQVLCSRM_DGNJQFKDSA_N |
| formula | C102H179N5O53 |
| global charge | 0 |
| mol weight | 2323.536 |
| InChIKey | POXPGJAQVLCSRM-DGNJQFKDSA-N |
| InChI | InChI=1S/C102H179N5O53/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(121)50(107-62(122)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44-141-97-80(136)78(134)88(60(43-116)151-97)156-101-82(138)90(70(126)55(38-111)147-101)158-94-64(104-47(4)118)74(130)85(57(40-113)148-94)153-99-81(137)89(69(125)54(37-110)145-99)157-95-65(105-48(5)119)76(132)87(59(42-115)149-95)155-102-84(140)92(72(128)61(152-102)45-142-93-63(103-46(3)117)73(129)67(123)52(35-108)143-93)159-96-66(106-49(6)120)75(131)86(58(41-114)150-96)154-100-83(139)91(71(127)56(39-112)146-100)160-98-79(135)77(133)68(124)53(36-109)144-98/h31,33,50-61,63-102,108-116,121,123-140H,7-30,32,34-45H2,1-6H3,(H,103,117)(H,104,118)(H,105,119)(H,106,120)(H,107,122)/b33-31+/t50-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,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-,90-,91-,92-,93+,94-,95-,96-,97+,98+,99-,100-,101-,102-/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](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[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)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C102H179N5O53/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(121)50(107-62(122)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44-141-97-80(136)78(134)88(60(43-116)151-97)156-101-82(138)90(70(126)55(38-111)147-101)158-94-64(104-47(4)118)74(130)85(57(40-113)148-94)153-99-81(137)89(69(125)54(37-110)145-99)157-95-65(105-48(5)119)76(132)87(59(42-115)149-95)155-102-84(140)92(72(128)61(152-102)45-142-93-63(103-46(3)117)73(129)67(123)52(35-108)143-93)159-96-66(106-49(6)120)75(131)86(58(41-114)150-96)154-100-83(139)91(71(127)56(39-112)146-100)160-98-79(135)77(133)68(124)53(36-109)144-98/h31,33,50-61,63-102,108-116,121,123-140H,7-30,32,34-45H2,1-6H3,(H,103,117)(H,104,118)(H,105,119)(H,106,120)(H,107,122)/b33-31+/t50-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,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-,90-,91-,92-,93+,94-,95-,96-,97+,98+,99-,100-,101-,102-/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][CH2:23][CH2:25][CH2:27][CH2:29]/[CH:31]=[CH:33]/[C@H:51]([C@H:50]([CH2:44][O:141][C@H:97]1[C@H:80]([OH:136])[C@@H:78]([OH:134])[C@H:88]([O:156][C@H:101]2[C@H:82]([OH:138])[C@@H:90]([O:158][C@H:94]3[C@H:64]([N:104]=[C:47]([CH3:4])[OH:118])[C@@H:74]([OH:130])[C@H:85]([O:153][C@H:99]4[C@H:81]([OH:137])[C@@H:89]([O:157][C@H:95]5[C@H:65]([N:105]=[C:48]([CH3:5])[OH:119])[C@@H:76]([OH:132])[C@H:87]([O:155][C@H:102]6[C@H:84]([OH:140])[C@@H:92]([O:159][C@H:96]7[C@H:66]([N:106]=[C:49]([CH3:6])[OH:120])[C@@H:75]([OH:131])[C@H:86]([O:154][C@H:100]8[C@H:83]([OH:139])[C@@H:91]([O:160][C@@H:98]9[C@H:79]([OH:135])[C@@H:77]([OH:133])[C@@H:68]([OH:124])[C@@H:53]([CH2:36][OH:109])[O:144]9)[C@@H:71]([OH:127])[C@@H:56]([CH2:39][OH:112])[O:146]8)[C@@H:58]([CH2:41][OH:114])[O:150]7)[C@@H:72]([OH:128])[C@@H:61]([CH2:45][O:142][C@H:93]7[C@H:63]([N:103]=[C:46]([CH3:3])[OH:117])[C@@H:73]([OH:129])[C@H:67]([OH:123])[C@@H:52]([CH2:35][OH:108])[O:143]7)[O:152]6)[C@@H:59]([CH2:42][OH:115])[O:149]5)[C@@H:69]([OH:125])[C@@H:54]([CH2:37][OH:110])[O:145]4)[C@@H:57]([CH2:40][OH:113])[O:148]3)[C@@H:70]([OH:126])[C@@H:55]([CH2:38][OH:111])[O:147]2)[C@@H:60]([CH2:43][OH:116])[O:151]1)[N:107]=[C:62]([CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:122])[OH:121] |
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