| Properties | Image |
|---|
| MNX_ID | MNXM744866 |
 |
| reference | biggM:ptvstgluc |
| formula | C62H62CaF2N2O20 |
| global charge | 0 |
| mol weight | 1233.246 |
| InChIKey | BQGYODJRYFBNHG-WUVPNHNWSA-L |
| InChI | InChI=1S/2C31H32FNO10.Ca/c2*32-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)33-25(16-5-6-16)21(24)12-11-18(34)13-19(35)14-23(36)42-31-28(39)26(37)27(38)29(43-31)30(40)41;/h2*1-4,7-12,16,18-19,26-29,31,34-35,37-39H,5-6,13-14H2,(H,40,41);/q;;+2/p-2/b2*12-11+; |
| SMILES | O=C(CC(O)CC(O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N=C1C1CC1)OC1OC(C(=O)O[Ca]OC(=O)C2OC(OC(=O)CC(O)CC(O)/C=C/C3=C(C4=CC=C(F)C=C4)C4=CC=CC=C4N=C3C3CC3)C(O)C(O)C2O)C(O)C(O)C1O |
MNX internals
| InChI (mnx) | InChI=1/2C31H32FNO10.Ca/c2*32-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)33-25(16-5-6-16)21(24)12-11-18(34)13-19(35)14-23(36)42-31-28(39)26(37)27(38)29(43-31)30(40)41;/h2*1-4,7-12,16,18-19,26-29,31,34-35,37-39H,5-6,13-14H2,(H,40,41);/q;;+2/b2*12-11+;/t2*18?,19?,26?,27?,28?,29?,31?; |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:22]2[C:20](=[CH:3]1)[C:24]([C:15]1=[CH:8][CH:10]=[C:17]([F:32])[CH:9]=[CH:7]1)=[C:21](/[CH:12]=[CH:11]/[CH:18]([CH2:13][CH:19]([CH2:14][C:23](=[O:36])[O:42][CH:31]1[CH:28]([OH:39])[CH:26]([OH:37])[CH:27]([OH:38])[CH:29]([C:30](=[O:40])[OH:41])[O:43]1)[OH:35])[OH:34])[C:25]([CH:16]1[CH2:5][CH2:6]1)=[N:33]2.[CH:44]1=[CH:45][CH:47]=[C:65]2[C:63](=[CH:46]1)[C:67]([C:58]1=[CH:51][CH:53]=[C:60]([F:75])[CH:52]=[CH:50]1)=[C:64](/[CH:55]=[CH:54]/[CH:61]([CH2:56][CH:62]([CH2:57][C:66](=[O:79])[O:85][CH:74]1[CH:71]([OH:82])[CH:69]([OH:80])[CH:70]([OH:81])[CH:72]([C:73](=[O:83])[OH:84])[O:86]1)[OH:78])[OH:77])[C:68]([CH:59]1[CH2:48][CH2:49]1)=[N:76]2.[Ca+2:87] |
|