Structure Database (LMSD)
Common Name
Erythroxanthin sulfate
Systematic Name
Synonyms
3D model of Erythroxanthin sulfate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
String Representations
InChiKey (Click to copy)
BHOZZNYCHNQZFX-DKRKRNALSA-N
InChi (Click to copy)
InChI=1S/C40H54O7S/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)38(43)40(33,9)10)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)37(42)36(26-39(34,7)8)47-48(44,45)46/h11-24,35-36,38,41,43H,25-26H2,1-10H3,(H,44,45,46)/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36+,38+/m1/s1
SMILES (Click to copy)
C1(=C(C)C(=O)[C@@H](OS(O)(=O)=O)CC1(C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
48
Rings
2
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
724.20
Topological Polar Surface Area
121.13
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
7
logP
10.63
Molar Refractivity
197.81
Admin
Created at
-
Updated at
17th Dec 2021