EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80904572

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80904572


InChI Key	KUTXFBIHPWIDJQ-UHFFFAOYSA-N
Smiles	O=C1C=2C=CC=CC2C(=O)C3(OC13C)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
InChI	InChI=1/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3

InChI Key

KUTXFBIHPWIDJQ-UHFFFAOYSA-N

Smiles

O=C1C=2C=CC=CC2C(=O)C3(OC13C)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C

InChI

InChI=1/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3

Property Name	Value
Molecular Formula	C31H46O3
Molecular Weight	466.34
AlogP	8.37
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	14.0
Polar Surface Area	46.67
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C31H46O3

Molecular Weight

466.34

AlogP

8.37

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

14.0

Polar Surface Area

46.67

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	25486-55-9
NORMAN SUSDAT
PubChem	91577

Resources

Reference

CAS NUMBER

25486-55-9

NORMAN SUSDAT

PubChem

91577


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).

(2,3-EPOXYPHYTYL)MENAQUINONE

Structure

Physicochemical Descriptors

Cross References