| Properties | Image |
|---|
| MNX_ID | MNXM26531 |
 |
| reference | glycosphingo:PBDSAUIAHMTUSR_GJTAQMNGSA_N |
| formula | C112H197N5O53 |
| global charge | 0 |
| mol weight | 2461.79 |
| InChIKey | PBDSAUIAHMTUSR-GJTAQMNGSA-N |
| InChI | InChI=1S/C112H197N5O53/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(132)117-60(61(131)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-151-107-90(146)88(144)98(70(53-126)161-107)166-111-92(148)100(80(136)65(48-121)157-111)168-105-75(115-58(5)129)86(142)97(69(52-125)159-105)165-112-94(150)102(169-106-76(116-59(6)130)85(141)96(68(51-124)160-106)164-109-91(147)99(79(135)64(47-120)155-109)167-104-73(113-56(3)127)83(139)77(133)62(45-118)153-104)82(138)71(162-112)55-152-103-74(114-57(4)128)84(140)95(67(50-123)158-103)163-110-93(149)101(81(137)66(49-122)156-110)170-108-89(145)87(143)78(134)63(46-119)154-108/h21-22,41,43,60-71,73-112,118-126,131,133-150H,7-20,23-40,42,44-55H2,1-6H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,132)/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+,98+,99-,100-,101-,102-,103+,104-,105-,106-,107+,108+,109-,110-,111-,112-/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](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]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[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@@H]7O[C@H](CO)[C@@H](O)[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)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C112H197N5O53/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(132)117-60(61(131)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-151-107-90(146)88(144)98(70(53-126)161-107)166-111-92(148)100(80(136)65(48-121)157-111)168-105-75(115-58(5)129)86(142)97(69(52-125)159-105)165-112-94(150)102(169-106-76(116-59(6)130)85(141)96(68(51-124)160-106)164-109-91(147)99(79(135)64(47-120)155-109)167-104-73(113-56(3)127)83(139)77(133)62(45-118)153-104)82(138)71(162-112)55-152-103-74(114-57(4)128)84(140)95(67(50-123)158-103)163-110-93(149)101(81(137)66(49-122)156-110)170-108-89(145)87(143)78(134)63(46-119)154-108/h21-22,41,43,60-71,73-112,118-126,131,133-150H,7-20,23-40,42,44-55H2,1-6H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,132)/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+,98+,99-,100-,101-,102-,103+,104-,105-,106-,107+,108+,109-,110-,111-,112-/m0/s1 |
 |
| 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:117][C@@H:60]([CH2:54][O:151][C@H:107]1[C@H:90]([OH:146])[C@@H:88]([OH:144])[C@H:98]([O:166][C@H:111]2[C@H:92]([OH:148])[C@@H:100]([O:168][C@H:105]3[C@H:75]([N:115]=[C:58]([CH3:5])[OH:129])[C@@H:86]([OH:142])[C@H:97]([O:165][C@H:112]4[C@H:94]([OH:150])[C@@H:102]([O:169][C@H:106]5[C@H:76]([N:116]=[C:59]([CH3:6])[OH:130])[C@@H:85]([OH:141])[C@H:96]([O:164][C@H:109]6[C@H:91]([OH:147])[C@@H:99]([O:167][C@H:104]7[C@H:73]([N:113]=[C:56]([CH3:3])[OH:127])[C@@H:83]([OH:139])[C@H:77]([OH:133])[C@@H:62]([CH2:45][OH:118])[O:153]7)[C@@H:79]([OH:135])[C@@H:64]([CH2:47][OH:120])[O:155]6)[C@@H:68]([CH2:51][OH:124])[O:160]5)[C@@H:82]([OH:138])[C@@H:71]([CH2:55][O:152][C@H:103]5[C@H:74]([N:114]=[C:57]([CH3:4])[OH:128])[C@@H:84]([OH:140])[C@H:95]([O:163][C@H:110]6[C@H:93]([OH:149])[C@@H:101]([O:170][C@@H:108]7[C@H:89]([OH:145])[C@@H:87]([OH:143])[C@@H:78]([OH:134])[C@@H:63]([CH2:46][OH:119])[O:154]7)[C@@H:81]([OH:137])[C@@H:66]([CH2:49][OH:122])[O:156]6)[C@@H:67]([CH2:50][OH:123])[O:158]5)[O:162]4)[C@@H:69]([CH2:52][OH:125])[O:159]3)[C@@H:80]([OH:136])[C@@H:65]([CH2:48][OH:121])[O:157]2)[C@@H:70]([CH2:53][OH:126])[O:161]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:131])[OH:132] |
|