| Properties | Image |
|---|
| MNX_ID | MNXM525475 |
 |
| reference | slm:000487747 |
| formula | C86H146N5O42 |
| global charge | -3 |
| mol weight | 1922.107 |
| InChIKey | QHRRKYKDOVWKRA-ROUUBAEASA-K |
| InChI | InChI=1S/C86H149N5O42/c1-8-9-10-11-12-13-14-15-16-19-22-25-28-31-49(102)48(91-59(107)32-29-26-23-20-17-18-21-24-27-30-43(2)3)42-122-79-70(114)69(113)72(57(40-96)124-79)126-80-71(115)77(73(58(41-97)125-80)127-78-63(90-47(7)101)68(112)65(109)54(37-93)123-78)133-86(83(120)121)35-52(105)62(89-46(6)100)76(132-86)67(111)56(39-95)129-85(82(118)119)34-51(104)61(88-45(5)99)75(131-85)66(110)55(38-94)128-84(81(116)117)33-50(103)60(87-44(4)98)74(130-84)64(108)53(106)36-92/h28,31,43,48-58,60-80,92-97,102-106,108-115H,8-27,29-30,32-42H2,1-7H3,(H,87,98)(H,88,99)(H,89,100)(H,90,101)(H,91,107)(H,116,117)(H,118,119)(H,120,121)/p-3/b31-28+/t48-,49+,50-,51-,52-,53+,54+,55+,56+,57+,58+,60+,61+,62+,63+,64+,65-,66+,67+,68+,69+,70+,71+,72+,73-,74+,75+,76+,77+,78-,79+,80-,84+,85+,86-/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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCC(C)C |
MNX internals
| InChI (mnx) | InChI=1/C86H149N5O42/c1-8-9-10-11-12-13-14-15-16-19-22-25-28-31-49(102)48(91-59(107)32-29-26-23-20-17-18-21-24-27-30-43(2)3)42-122-79-70(114)69(113)72(57(40-96)124-79)126-80-71(115)77(73(58(41-97)125-80)127-78-63(90-47(7)101)68(112)65(109)54(37-93)123-78)133-86(83(120)121)35-52(105)62(89-46(6)100)76(132-86)67(111)56(39-95)129-85(82(118)119)34-51(104)61(88-45(5)99)75(131-85)66(110)55(38-94)128-84(81(116)117)33-50(103)60(87-44(4)98)74(130-84)64(108)53(106)36-92/h28,31,43,48-58,60-80,92-97,102-106,108-115H,8-27,29-30,32-42H2,1-7H3,(H,87,98)(H,88,99)(H,89,100)(H,90,101)(H,91,107)(H,116,117)(H,118,119)(H,120,121)/b31-28+/t48-,49+,50-,51-,52-,53+,54+,55+,56+,57+,58+,60+,61+,62+,63+,64+,65-,66+,67+,68+,69+,70+,71+,72+,73-,74+,75+,76+,77+,78-,79+,80-,84+,85+,86-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:19][CH2:22][CH2:25]/[CH:28]=[CH:31]/[C@H:49]([C@H:48]([CH2:42][O:122][C@H:79]1[C@H:70]([OH:114])[C@@H:69]([OH:113])[C@H:72]([O:126][C@H:80]2[C@H:71]([OH:115])[C@@H:77]([O:133][C@:86]3([C:83](=[O:120])[OH:121])[CH2:35][C@H:52]([OH:105])[C@@H:62]([N:89]=[C:46]([CH3:6])[OH:100])[C@H:76]([C@@H:67]([C@@H:56]([CH2:39][OH:95])[O:129][C@:85]4([C:82](=[O:118])[OH:119])[CH2:34][C@H:51]([OH:104])[C@@H:61]([N:88]=[C:45]([CH3:5])[OH:99])[C@H:75]([C@@H:66]([C@@H:55]([CH2:38][OH:94])[O:128][C@:84]5([C:81](=[O:116])[OH:117])[CH2:33][C@H:50]([OH:103])[C@@H:60]([N:87]=[C:44]([CH3:4])[OH:98])[C@H:74]([C@@H:64]([C@@H:53]([CH2:36][OH:92])[OH:106])[OH:108])[O:130]5)[OH:110])[O:131]4)[OH:111])[O:132]3)[C@@H:73]([O:127][C@H:78]3[C@H:63]([N:90]=[C:47]([CH3:7])[OH:101])[C@@H:68]([OH:112])[C@@H:65]([OH:109])[C@@H:54]([CH2:37][OH:93])[O:123]3)[C@@H:58]([CH2:41][OH:97])[O:125]2)[C@@H:57]([CH2:40][OH:96])[O:124]1)[N:91]=[C:59]([CH2:32][CH2:29][CH2:26][CH2:23][CH2:20][CH2:17][CH2:18][CH2:21][CH2:24][CH2:27][CH2:30][CH:43]([CH3:2])[CH3:3])[OH:107])[OH:102] |
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