EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60949941

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60949941


InChI Key	ZDHFXSHOJAMQQP-GNLNNVQDSA-N
Smiles	O=C(OC1C(O)C(OC1(OC2OC(CO)C(O)C(O)C2O)CO)CO)CCCCCCCCCCCCC
InChI	InChI=1S/C26H48O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(30)38-26(24(35)22(33)20(31)17(14-27)37-26)25(16-29)23(34)21(32)18(15-28)36-25/h17-18,20-24,27-29,31-35H,2-16H2,1H3/t17-,18-,20-,21-,22+,23+,24-,25+,26+/m1/s1

InChI Key

ZDHFXSHOJAMQQP-GNLNNVQDSA-N

Smiles

O=C(OC1C(O)C(OC1(OC2OC(CO)C(O)C(O)C2O)CO)CO)CCCCCCCCCCCCC

InChI

InChI=1S/C26H48O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(30)38-26(24(35)22(33)20(31)17(14-27)37-26)25(16-29)23(34)21(32)18(15-28)36-25/h17-18,20-24,27-29,31-35H,2-16H2,1H3/t17-,18-,20-,21-,22+,23+,24-,25+,26+/m1/s1

Property Name	Value
Molecular Formula	C26H48O12
Molecular Weight	552.31
AlogP	-0.76
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	17.0
Polar Surface Area	206.6
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C26H48O12

Molecular Weight

552.31

AlogP

-0.76

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

17.0

Polar Surface Area

206.6

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	27216-47-3
NORMAN SUSDAT
PubChem	21123988

Resources

Reference

CAS NUMBER

27216-47-3

NORMAN SUSDAT

PubChem

21123988

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...

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Last update: Monday, 3 November 2025

2,5-ANHYDRO-5-(HYDROXYMETHYL)-6-O-TETRADECANOYLUNDEC-6-ULOPYRANOSE

Structure

Physicochemical Descriptors

Cross References