EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	64L053FRFO
EPA CompTox	DTXSID80974255

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

64L053FRFO

EPA CompTox

DTXSID80974255


InChI Key	YHJSWPBXHVITHU-FERBBOLQSA-M
Smiles	[Na+].O=C(N1C(=O)CCC1C(=O)[O-])CCCCCCCCCCCCCCC
InChI	InChI=1/C21H37NO4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(25)26)16-17-20(22)24;/h18H,2-17H2,1H3,(H,25,26);/q;+1/p-1

InChI Key

YHJSWPBXHVITHU-FERBBOLQSA-M

Smiles

[Na+].O=C(N1C(=O)CCC1C(=O)[O-])CCCCCCCCCCCCCCC

InChI

InChI=1/C21H37NO4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(25)26)16-17-20(22)24;/h18H,2-17H2,1H3,(H,25,26);/q;+1/p-1

Property Name	Value
Molecular Formula	C21H37NO4
Molecular Weight	389.25
AlogP	0.74
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	15.0
Polar Surface Area	77.51
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H37NO4

Molecular Weight

389.25

AlogP

0.74

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

15.0

Polar Surface Area

77.51

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	58725-33-0
NORMAN SUSDAT
FDA SRS	64L053FRFO
PubChem	9865153

Resources

Reference

CAS NUMBER

58725-33-0

NORMAN SUSDAT

FDA SRS

64L053FRFO

PubChem

9865153

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SODIUM 5-OXO-1-PALMITOYL-L-PROLINATE

Structure

Physicochemical Descriptors

Cross References