EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N5O3QU595M
EPA CompTox	DTXSID8041111

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N5O3QU595M

EPA CompTox

DTXSID8041111


InChI Key	MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
Smiles	OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1

InChI Key

MUPFEKGTMRGPLJ-ZQSKZDJDSA-N

Smiles

OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1

Property Name	Value
Molecular Formula	C18H32O16
Molecular Weight	504.17
AlogP	-7.57
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	11.0
Number of Rotational Bond	8.0
Polar Surface Area	268.68
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C18H32O16

Molecular Weight

504.17

AlogP

-7.57

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

11.0

Number of Rotational Bond

8.0

Polar Surface Area

268.68

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	512-69-6
NORMAN SUSDAT
FDA SRS	N5O3QU595M
PubChem	439242
ChemSpider	388379.0

Resources

Reference

CAS NUMBER

512-69-6

NORMAN SUSDAT

FDA SRS

N5O3QU595M

PubChem

439242

ChemSpider

388379.0

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

RAFFINOSE

Structure

Physicochemical Descriptors

Cross References