| Properties | Image |
|---|
| MNX_ID | MNXM522596 |
 |
| reference | slm:000486311 |
| formula | C85H148N4O39 |
| global charge | -2 |
| mol weight | 1850.108 |
| InChIKey | SCUDKFUIRQWEBR-MSVOGVJXSA-L |
| InChI | InChI=1S/C85H150N4O39/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-59(104)89-49(50(99)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2)45-117-79-68(110)67(109)71(57(43-94)120-79)122-81-70(112)77(128-85(83(115)116)38-52(101)61(87-47(4)97)75(126-85)64(106)54(103)40-91)72(58(44-95)121-81)123-78-62(88-48(5)98)73(65(107)55(41-92)118-78)124-80-69(111)76(66(108)56(42-93)119-80)127-84(82(113)114)37-51(100)60(86-46(3)96)74(125-84)63(105)53(102)39-90/h33,35,49-58,60-81,90-95,99-103,105-112H,6-32,34,36-45H2,1-5H3,(H,86,96)(H,87,97)(H,88,98)(H,89,104)(H,113,114)(H,115,116)/p-2/b35-33+/t49-,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-,81-,84-,85-/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]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](O)CO)O5)[C@H]4O)[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](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C85H150N4O39/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-59(104)89-49(50(99)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2)45-117-79-68(110)67(109)71(57(43-94)120-79)122-81-70(112)77(128-85(83(115)116)38-52(101)61(87-47(4)97)75(126-85)64(106)54(103)40-91)72(58(44-95)121-81)123-78-62(88-48(5)98)73(65(107)55(41-92)118-78)124-80-69(111)76(66(108)56(42-93)119-80)127-84(82(113)114)37-51(100)60(86-46(3)96)74(125-84)63(105)53(102)39-90/h33,35,49-58,60-81,90-95,99-103,105-112H,6-32,34,36-45H2,1-5H3,(H,86,96)(H,87,97)(H,88,98)(H,89,104)(H,113,114)(H,115,116)/b35-33+/t49-,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-,81-,84-,85-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:21][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][C:59](=[N:89][C@@H:49]([CH2:45][O:117][C@H:79]1[C@H:68]([OH:110])[C@@H:67]([OH:109])[C@H:71]([O:122][C@H:81]2[C@H:70]([OH:112])[C@@H:77]([O:128][C@:85]3([C:83](=[O:115])[OH:116])[CH2:38][C@H:52]([OH:101])[C@@H:61]([N:87]=[C:47]([CH3:4])[OH:97])[C@H:75]([C@@H:64]([C@@H:54]([CH2:40][OH:91])[OH:103])[OH:106])[O:126]3)[C@@H:72]([O:123][C@H:78]3[C@H:62]([N:88]=[C:48]([CH3:5])[OH:98])[C@@H:73]([O:124][C@H:80]4[C@H:69]([OH:111])[C@@H:76]([O:127][C@:84]5([C:82](=[O:113])[OH:114])[CH2:37][C@H:51]([OH:100])[C@@H:60]([N:86]=[C:46]([CH3:3])[OH:96])[C@H:74]([C@@H:63]([C@@H:53]([CH2:39][OH:90])[OH:102])[OH:105])[O:125]5)[C@@H:66]([OH:108])[C@@H:56]([CH2:42][OH:93])[O:119]4)[C@@H:65]([OH:107])[C@@H:55]([CH2:41][OH:92])[O:118]3)[C@@H:58]([CH2:44][OH:95])[O:121]2)[C@@H:57]([CH2:43][OH:94])[O:120]1)[C@@H:50](/[CH:35]=[CH:33]/[CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:99])[OH:104] |
|