EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	61911N8D6W

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

61911N8D6W


InChI Key	XJKITIOIYQCXQR-DOTGLYPQSA-N
Smiles	CCCCC/C=CCC=C/CCCCCCCC(=O)OC/C=C(C)C=CC=C(C)/C=C/C1=C(C)CCCC1(C)C
InChI	InChI=1S/C38H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h11-12,14-15,22,24-25,28-30H,7-10,13,16-21,23,26-27,31-32H2,1-6H3/b12-11-,15-14-,25-22+,29-28+,33-24-,34-30-

InChI Key

XJKITIOIYQCXQR-DOTGLYPQSA-N

Smiles

CCCCC/C=CCC=C/CCCCCCCC(=O)OC/C=C(C)C=CC=C(C)/C=C/C1=C(C)CCCC1(C)C

InChI

InChI=1S/C38H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h11-12,14-15,22,24-25,28-30H,7-10,13,16-21,23,26-27,31-32H2,1-6H3/b12-11-,15-14-,25-22+,29-28+,33-24-,34-30-

Property Name	Value
Molecular Formula	C38H60O2
Molecular Weight	548.46
AlogP	11.87
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	20.0
Polar Surface Area	26.3
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C38H60O2

Molecular Weight

548.46

AlogP

11.87

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

20.0

Polar Surface Area

26.3

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	631-89-0
NORMAN SUSDAT
FDA SRS	61911N8D6W
PubChem	6440169
ChemSpider	4944476.0

Resources

Reference

CAS NUMBER

631-89-0

NORMAN SUSDAT

FDA SRS

61911N8D6W

PubChem

6440169

ChemSpider

4944476.0

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

RETINYL LINOLEATE

Structure

Physicochemical Descriptors

Cross References