|
AFE : Summary
Code
|
AFE
|
One-letter code
|
X
|
Molecule name
|
5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside
|
Synonyms
|
afzelin
kaempherol 3-O-alpha-rhamnoside
|
Systematic names
|
|
Formula
|
C21 H20 O10
|
Formal charge
|
0
|
Molecular weight
|
432.378 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C2C(OC1OC(C(O)C(O)C1O)C)=C(Oc3cc(O)cc(O)c23)c4ccc(O)cc4 |
SMILES
|
CACTVS |
3.370 |
C[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[CH](O)[CH](O)[CH]1O |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC1C(C(C(C(O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(cc4)O)O)O)O |
Canonical SMILES
|
CACTVS |
3.370 |
C[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]1O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(cc4)O)O)O)O |
|
IUPAC InChI | InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 |
IUPAC InChI key | SOSLMHZOJATCCP-AEIZVZFYSA-N |
|
wwPDB Information |
Atom count
|
51 (31 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2012-04-19
|
Last modified at
|
2020-05-26
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|