EcoDrugPlus


Status
Molecule Category	UNKNOWN

Status

Molecule Category

UNKNOWN


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	RFMMMVDNIPUKGG-UHFFFAOYSA-N
Smiles	CC(=O)NC(CCC(=O)O)C(=O)O
InChI	InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)

InChI Key

RFMMMVDNIPUKGG-UHFFFAOYSA-N

Smiles

CC(=O)NC(CCC(=O)O)C(=O)O

InChI

InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)

Property Name	Value
Molecular Formula	C7H11NO5
Molecular Weight	189.17
AlogP	-0.56
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	103.7
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H11NO5

Molecular Weight

189.17

AlogP

-0.56

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

103.7

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

13.0

Resources	Reference
ChEBI	172431
ChEMBL	CHEMBL2142890
Human Metabolome Database	HMDB0001138
SureChEMBL	SCHEMBL198970

Resources

Reference

ChEBI

172431

ChEMBL

CHEMBL2142890

Human Metabolome Database

HMDB0001138

SureChEMBL

SCHEMBL198970


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

ACEGLUMATE

Structure

Physicochemical Descriptors

Related Entries

Cross References