EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1JB340D58S
EPA CompTox	DTXSID4046866

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1JB340D58S

EPA CompTox

DTXSID4046866


InChI Key	AGJUUQSLGVCRQA-DBHIOOTNSA-N
Smiles	CCCCCC(C1C(CC(CC(CC(CC(CC(C(C(/C(=C/C=C/C=C/C=C/C=C/C(C(OC1=O)C)O)/C)O)O)O)O)O)O)O)O)O
InChI	InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,22-14+

InChI Key

AGJUUQSLGVCRQA-DBHIOOTNSA-N

Smiles

CCCCCC(C1C(CC(CC(CC(CC(CC(C(C(/C(=C/C=C/C=C/C=C/C=C/C(C(OC1=O)C)O)/C)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,22-14+

Property Name	Value
Molecular Formula	C35H58O12
Molecular Weight	670.39
AlogP	0.86
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	5.0
Polar Surface Area	228.6
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C35H58O12

Molecular Weight

670.39

AlogP

0.86

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

5.0

Polar Surface Area

228.6

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	6834-98-6
NORMAN SUSDAT
FDA SRS	1JB340D58S
PubChem	5358751
ChemSpider	4513835.0

Resources

Reference

CAS NUMBER

6834-98-6

NORMAN SUSDAT

FDA SRS

1JB340D58S

PubChem

5358751

ChemSpider

4513835.0

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

PENTAMYCIN

Structure

Physicochemical Descriptors

Cross References