Structure Database (LMSD)
Common Name
HDOPA
Systematic Name
11β-Hydroxy-3,20-dioxopregn-4-en-21-oic acid
Synonyms
LM ID
LMST02030225
Formula
Exact Mass
Calculate m/z
360.193675
Sum Composition
Status
Active
3D model of HDOPA
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
String Representations
InChiKey (Click to copy)
JBTKFLIEKACQQE-VHKLNFGVSA-N
InChi (Click to copy)
InChI=1S/C21H28O5/c1-20-8-7-12(22)9-11(20)3-4-13-14-5-6-15(18(24)19(25)26)21(14,2)10-16(23)17(13)20/h9,13-17,23H,3-8,10H2,1-2H3,(H,25,26)/t13-,14-,15+,16-,17+,20-,21-/m0/s1
SMILES (Click to copy)
O=C1C=C2CC[C@]3([H])[C@@]([H])([C@@]2(C)CC1)[C@@H](O)C[C@]1(C)[C@@H](C(C(O)=O)=O)CC[C@]13[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
4
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
355.81
Topological Polar Surface Area
91.67
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
3.05
Molar Refractivity
94.74
Admin
Created at
-
Updated at
-