EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90953930

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90953930


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


InChI Key	MQXVQTFGCRTCRG-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCCCCCCCCC(=O)OC(CO)CO
InChI	InChI=1S/C21H42O4/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25-20(17-22)18-23/h19-20,22-23H,3-18H2,1-2H3

InChI Key

MQXVQTFGCRTCRG-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCCCCCCCCC(=O)OC(CO)CO

InChI

InChI=1S/C21H42O4/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25-20(17-22)18-23/h19-20,22-23H,3-18H2,1-2H3

Property Name	Value
Molecular Formula	C21H42O4
Molecular Weight	358.31
AlogP	5.0
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	18.0
Polar Surface Area	66.76
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H42O4

Molecular Weight

358.31

AlogP

5.0

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

66.76

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	32057-14-0
NORMAN SUSDAT
PubChem	3034481
ChemSpider	2298921.0

Resources

Reference

CAS NUMBER

32057-14-0

NORMAN SUSDAT

PubChem

3034481

ChemSpider

2298921.0


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).

1,3-DIHYDROXYPROPAN-2-YL 16-METHYLHEPTADECANOATE

Structure

Physicochemical Descriptors

Cross References