Structure Database (LMSD)
Systematic Name
3,7,12-Trioxochola-1,5-dien-24-oic Acid
Synonyms
LM ID
LMST04010366
Formula
Exact Mass
Calculate m/z
398.209325
Sum Composition
Status
Active
3D model of
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)
YOXRGYRGBIKDNJ-UJRQNWHJSA-N
InChi (Click to copy)
InChI=1S/C24H30O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-9,11,13,16-18,22H,4-7,10,12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC(=O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C(=O)C=C2CC(=O)C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
402.43
Topological Polar Surface Area
88.51
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
5
logP
3.77
Molar Refractivity
106.92
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Created at
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Updated at
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