EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	87Z59R7D14
EPA CompTox	DTXSID201023592

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

87Z59R7D14

EPA CompTox

DTXSID201023592


InChI Key	IMQSIXYSKPIGPD-LBJRRWSHSA-N
Smiles	CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)/C(=C/C=C/C=C/C=C/C=C/[C@H](O)[C@@H](C)OC1=O)C
InChI	InChI=1S/C35H58O11/c1-4-5-11-16-31(42)34-33(44)22-29(40)20-27(38)18-25(36)17-26(37)19-28(39)21-32(43)23(2)14-12-9-7-6-8-10-13-15-30(41)24(3)46-35(34)45/h6-10,12-15,24-34,36-44H,4-5,11,16-22H2,1-3H3/t24-,25+,26-,27+,28-,29+,30+,31-,32+,33+,34-/m1/s1

InChI Key

IMQSIXYSKPIGPD-LBJRRWSHSA-N

Smiles

CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)/C(=C/C=C/C=C/C=C/C=C/[C@H](O)[C@@H](C)OC1=O)C

InChI

InChI=1S/C35H58O11/c1-4-5-11-16-31(42)34-33(44)22-29(40)20-27(38)18-25(36)17-26(37)19-28(39)21-32(43)23(2)14-12-9-7-6-8-10-13-15-30(41)24(3)46-35(34)45/h6-10,12-15,24-34,36-44H,4-5,11,16-22H2,1-3H3/t24-,25+,26-,27+,28-,29+,30+,31-,32+,33+,34-/m1/s1

Property Name	Value
Molecular Formula	C35H58O11
Molecular Weight	654.4
AlogP	1.89
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	5.0
Polar Surface Area	208.37
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C35H58O11

Molecular Weight

654.4

AlogP

1.89

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

5.0

Polar Surface Area

208.37

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	480-49-9
NORMAN SUSDAT
FDA SRS	87Z59R7D14

Resources

Reference

CAS NUMBER

480-49-9

NORMAN SUSDAT

FDA SRS

87Z59R7D14

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

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Structure

Physicochemical Descriptors

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