| Properties | Image |
|---|
| MNX_ID | MNXM1057261 |
 |
| reference | slm:000749817 |
| formula | C100H170N4O44 |
| global charge | -2 |
| mol weight | 2132.444 |
| InChIKey | YAPXVLAMNIFVCZ-XFECHQAMSA-L |
| InChI | InChI=1S/C100H172N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(119)104-59(60(114)44-42-40-38-36-34-32-19-17-15-13-11-9-7-2)54-135-93-81(127)79(125)85(68(52-109)140-93)142-94-82(128)80(126)86(69(53-110)141-94)143-95-83(129)90(77(123)66(50-107)138-95)145-92-73(103-58(5)113)87(76(122)65(49-106)137-92)144-96-84(130)91(78(124)67(51-108)139-96)148-100(98(133)134)47-62(116)72(102-57(4)112)89(147-100)75(121)64(118)55-136-99(97(131)132)46-61(115)71(101-56(3)111)88(146-99)74(120)63(117)48-105/h14,16,20-21,23-24,26-27,59-69,71-96,105-110,114-118,120-130H,6-13,15,17-19,22,25,28-55H2,1-5H3,(H,101,111)(H,102,112)(H,103,113)(H,104,119)(H,131,132)(H,133,134)/p-2/b16-14-,21-20-,24-23-,27-26-/t59-,60+,61-,62-,63+,64+,65+,66+,67+,68+,69+,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-,99+,100-/m0/s1 |
| SMILES | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=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@@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[C@]7(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)O6)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C100H172N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(119)104-59(60(114)44-42-40-38-36-34-32-19-17-15-13-11-9-7-2)54-135-93-81(127)79(125)85(68(52-109)140-93)142-94-82(128)80(126)86(69(53-110)141-94)143-95-83(129)90(77(123)66(50-107)138-95)145-92-73(103-58(5)113)87(76(122)65(49-106)137-92)144-96-84(130)91(78(124)67(51-108)139-96)148-100(98(133)134)47-62(116)72(102-57(4)112)89(147-100)75(121)64(118)55-136-99(97(131)132)46-61(115)71(101-56(3)111)88(146-99)74(120)63(117)48-105/h14,16,20-21,23-24,26-27,59-69,71-96,105-110,114-118,120-130H,6-13,15,17-19,22,25,28-55H2,1-5H3,(H,101,111)(H,102,112)(H,103,113)(H,104,119)(H,131,132)(H,133,134)/b16-14-,21-20-,24-23-,27-26-/t59-,60+,61-,62-,63+,64+,65+,66+,67+,68+,69+,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-,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][CH2:29][CH2:30][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][CH2:45][C:70](=[N:104][C@@H:59]([CH2:54][O:135][C@H:93]1[C@H:81]([OH:127])[C@@H:79]([OH:125])[C@H:85]([O:142][C@H:94]2[C@H:82]([OH:128])[C@@H:80]([OH:126])[C@@H:86]([O:143][C@@H:95]3[C@H:83]([OH:129])[C@@H:90]([O:145][C@H:92]4[C@H:73]([N:103]=[C:58]([CH3:5])[OH:113])[C@@H:87]([O:144][C@H:96]5[C@H:84]([OH:130])[C@@H:91]([O:148][C@:100]6([C:98](=[O:133])[OH:134])[CH2:47][C@H:62]([OH:116])[C@@H:72]([N:102]=[C:57]([CH3:4])[OH:112])[C@H:89]([C@@H:75]([C@@H:64]([CH2:55][O:136][C@:99]7([C:97](=[O:131])[OH:132])[CH2:46][C@H:61]([OH:115])[C@@H:71]([N:101]=[C:56]([CH3:3])[OH:111])[C@H:88]([C@@H:74]([C@@H:63]([CH2:48][OH:105])[OH:117])[OH:120])[O:146]7)[OH:118])[OH:121])[O:147]6)[C@@H:78]([OH:124])[C@@H:67]([CH2:51][OH:108])[O:139]5)[C@@H:76]([OH:122])[C@@H:65]([CH2:49][OH:106])[O:137]4)[C@@H:77]([OH:123])[C@@H:66]([CH2:50][OH:107])[O:138]3)[C@@H:69]([CH2:53][OH:110])[O:141]2)[C@@H:68]([CH2:52][OH:109])[O:140]1)[C@@H:60]([CH2:44][CH2:42][CH2:40][CH2:38][CH2:36][CH2:34][CH2:32][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:114])[OH:119] |
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