LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Estetrol

Systematic Name

Estra-1,3,5(10)-triene-3,15α,16α,17β-tetrol

Synonyms

estra-1,3,5(10)-triene-3,15,16,17-tetrol

LM ID

LMST02010060

Formula

C₁₈H₂₄O₄

Exact Mass

Calculate m/z

304.16746

Sum Composition

ST 18:3;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

METABOLISM OF 17-BETA-OESTRADIOL-4-14-C IN EARLY INFANCY.,
Acta Endocrinol (Copenh), 1965

Pubmed ID: 14303250

String Representations

InChiKey (Click to copy)

AJIPIJNNOJSSQC-NYLIRDPKSA-N

InChi (Click to copy)

InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1

SMILES (Click to copy)

C1C2[C@@]3([H])CC[C@]4(C)[C@@H](O)[C@H](O)[C@H](O)[C@@]4([H])[C@]3([H])CCC=2C=C(O)C=1

Other Databases

CHEBI ID

142773

PubChem CID

27125

PDB ID

4OH

Calculated Physicochemical Properties

Heavy Atoms 22

Rings 4

Aromatic Rings 1

Rotatable Bonds

Van der Waals Molecular Volume 286.86

Topological Polar Surface Area 80.92

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 4

logP 2.41

Molar Refractivity 83.05

Admin

Created at

16th Oct 2024

Updated at