EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GQ7JJW6ZYE
EPA CompTox	DTXSID10886594

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GQ7JJW6ZYE

EPA CompTox

DTXSID10886594


InChI Key	QDHUFMQUDACIBI-UBCPROJESA-N
Smiles	CC(C)CC(=O)OC[C@@H]1O[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@H]1OC(=O)CC(C)C
InChI	InChI=1S/C31H52O11/c1-17(2)11-23(32)37-16-22-28(39-24(33)12-18(3)4)29(40-25(34)13-19(5)6)30(41-26(35)14-20(7)8)31(38-22)42-27(36)15-21(9)10/h17-22,28-31H,11-16H2,1-10H3/t22-,28-,29+,30-,31+/m0/s1

InChI Key

QDHUFMQUDACIBI-UBCPROJESA-N

Smiles

CC(C)CC(=O)OC[C@@H]1O[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@H]1OC(=O)CC(C)C

InChI

InChI=1S/C31H52O11/c1-17(2)11-23(32)37-16-22-28(39-24(33)12-18(3)4)29(40-25(34)13-19(5)6)30(41-26(35)14-20(7)8)31(38-22)42-27(36)15-21(9)10/h17-22,28-31H,11-16H2,1-10H3/t22-,28-,29+,30-,31+/m0/s1

Property Name	Value
Molecular Formula	C31H52O11
Molecular Weight	600.35
AlogP	4.76
Hydrogen Bond Acceptor	11.0
Number of Rotational Bond	16.0
Polar Surface Area	140.73
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C31H52O11

Molecular Weight

600.35

AlogP

4.76

Hydrogen Bond Acceptor

11.0

Number of Rotational Bond

16.0

Polar Surface Area

140.73

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	1195268-69-9
NORMAN SUSDAT
FDA SRS	GQ7JJW6ZYE

Resources

Reference

CAS NUMBER

1195268-69-9

NORMAN SUSDAT

FDA SRS

GQ7JJW6ZYE

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

GLUCOSE PENTAISOVALERATE

Structure

Physicochemical Descriptors

Cross References