| Properties | Image |
|---|
| MNX_ID | MNXM522895 |
 |
| reference | slm:000486942 |
| formula | C100H168N4O39 |
| global charge | -2 |
| mol weight | 2050.433 |
| InChIKey | VACYHTCNIPHMSK-ODWAMWHVSA-L |
| InChI | InChI=1S/C100H170N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-74(118)104-64(65(114)50-48-46-44-42-40-38-19-17-15-13-11-9-7-2)60-132-94-84(125)82(123)88(72(58-109)135-94)138-95-85(126)83(124)87(73(59-110)136-95)137-93-77(103-63(5)113)89(79(120)69(55-106)133-93)139-96-86(127)92(80(121)70(56-107)134-96)143-100(98(130)131)53-67(116)76(102-62(4)112)91(142-100)81(122)71(57-108)140-99(97(128)129)52-66(115)75(101-61(3)111)90(141-99)78(119)68(117)54-105/h14,16,20-21,23-24,26-27,29-30,48,50,64-73,75-96,105-110,114-117,119-127H,6-13,15,17-19,22,25,28,31-47,49,51-60H2,1-5H3,(H,101,111)(H,102,112)(H,103,113)(H,104,118)(H,128,129)(H,130,131)/p-2/b16-14-,21-20-,24-23-,27-26-,30-29-,50-48+/t64-,65+,66-,67-,68+,69+,70+,71+,72+,73+,75+,76+,77+,78+,79-,80-,81+,82+,83+,84+,85+,86+,87-,88+,89+,90+,91+,92-,93-,94+,95-,96-,99+,100-/m0/s1 |
| SMILES | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=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]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](CO)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)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/C100H170N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-74(118)104-64(65(114)50-48-46-44-42-40-38-19-17-15-13-11-9-7-2)60-132-94-84(125)82(123)88(72(58-109)135-94)138-95-85(126)83(124)87(73(59-110)136-95)137-93-77(103-63(5)113)89(79(120)69(55-106)133-93)139-96-86(127)92(80(121)70(56-107)134-96)143-100(98(130)131)53-67(116)76(102-62(4)112)91(142-100)81(122)71(57-108)140-99(97(128)129)52-66(115)75(101-61(3)111)90(141-99)78(119)68(117)54-105/h14,16,20-21,23-24,26-27,29-30,48,50,64-73,75-96,105-110,114-117,119-127H,6-13,15,17-19,22,25,28,31-47,49,51-60H2,1-5H3,(H,101,111)(H,102,112)(H,103,113)(H,104,118)(H,128,129)(H,130,131)/b16-14-,21-20-,24-23-,27-26-,30-29-,50-48+/t64-,65+,66-,67-,68+,69+,70+,71+,72+,73+,75+,76+,77+,78+,79-,80-,81+,82+,83+,84+,85+,86+,87-,88+,89+,90+,91+,92-,93-,94+,95-,96-,99+,100-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12]/[CH:14]=[CH:16]\[CH2:18]/[CH:20]=[CH:21]\[CH2:22]/[CH:23]=[CH:24]\[CH2:25]/[CH:26]=[CH:27]\[CH2:28]/[CH:29]=[CH:30]\[CH2:31][CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][CH2:37][CH2:39][CH2:41][CH2:43][CH2:45][CH2:47][CH2:49][CH2:51][C:74](=[N:104][C@@H:64]([CH2:60][O:132][C@H:94]1[C@H:84]([OH:125])[C@@H:82]([OH:123])[C@H:88]([O:138][C@H:95]2[C@H:85]([OH:126])[C@@H:83]([OH:124])[C@@H:87]([O:137][C@H:93]3[C@H:77]([N:103]=[C:63]([CH3:5])[OH:113])[C@@H:89]([O:139][C@H:96]4[C@H:86]([OH:127])[C@@H:92]([O:143][C@:100]5([C:98](=[O:130])[OH:131])[CH2:53][C@H:67]([OH:116])[C@@H:76]([N:102]=[C:62]([CH3:4])[OH:112])[C@H:91]([C@@H:81]([C@@H:71]([CH2:57][OH:108])[O:140][C@:99]6([C:97](=[O:128])[OH:129])[CH2:52][C@H:66]([OH:115])[C@@H:75]([N:101]=[C:61]([CH3:3])[OH:111])[C@H:90]([C@@H:78]([C@@H:68]([CH2:54][OH:105])[OH:117])[OH:119])[O:141]6)[OH:122])[O:142]5)[C@@H:80]([OH:121])[C@@H:70]([CH2:56][OH:107])[O:134]4)[C@@H:79]([OH:120])[C@@H:69]([CH2:55][OH:106])[O:133]3)[C@@H:73]([CH2:59][OH:110])[O:136]2)[C@@H:72]([CH2:58][OH:109])[O:135]1)[C@@H:65](/[CH:50]=[CH:48]/[CH2:46][CH2:44][CH2:42][CH2:40][CH2:38][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:114])[OH:118] |
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