EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7QCU1321U4
EPA CompTox	DTXSID50155039

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7QCU1321U4

EPA CompTox

DTXSID50155039


InChI Key	YRIMSXJXBHUHJT-UHFFFAOYSA-N
Smiles	CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCC
InChI	InChI=1S/C30H56O6/c1-4-7-10-13-16-19-22-28(31)34-25-27(36-30(33)24-21-18-15-12-9-6-3)26-35-29(32)23-20-17-14-11-8-5-2/h27H,4-26H2,1-3H3

InChI Key

YRIMSXJXBHUHJT-UHFFFAOYSA-N

Smiles

CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCC

InChI

InChI=1S/C30H56O6/c1-4-7-10-13-16-19-22-28(31)34-25-27(36-30(33)24-21-18-15-12-9-6-3)26-35-29(32)23-20-17-14-11-8-5-2/h27H,4-26H2,1-3H3

Property Name	Value
Molecular Formula	C30H56O6
Molecular Weight	512.41
AlogP	8.24
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	26.0
Polar Surface Area	78.9
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C30H56O6

Molecular Weight

512.41

AlogP

8.24

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

26.0

Polar Surface Area

78.9

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	126-53-4
NORMAN SUSDAT
FDA SRS	7QCU1321U4
PubChem	31350
ChemSpider	29083.0

Resources

Reference

CAS NUMBER

126-53-4

NORMAN SUSDAT

FDA SRS

7QCU1321U4

PubChem

31350

ChemSpider

29083.0

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

TRIPELARGONIN

Structure

Physicochemical Descriptors

Cross References