EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S0392RT2G8

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S0392RT2G8


InChI Key	PBKBHDLANIOIKK-LNBSYBDWSA-N
Smiles	CCCCCCC(CCCCCC/C=C/[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)N)O)O)OC(=O)C)O
InChI	InChI=1S/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(30-16(2)24)20(26)21(27)19(23)22(28)29/h12,15,17-21,25-27H,3-11,13-14,23H2,1-2H3,(H,28,29)/b15-12+/t17?,18-,19-,20+,21+/m0/s1

InChI Key

PBKBHDLANIOIKK-LNBSYBDWSA-N

Smiles

CCCCCCC(CCCCCC/C=C/[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)N)O)O)OC(=O)C)O

InChI

InChI=1S/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(30-16(2)24)20(26)21(27)19(23)22(28)29/h12,15,17-21,25-27H,3-11,13-14,23H2,1-2H3,(H,28,29)/b15-12+/t17?,18-,19-,20+,21+/m0/s1

Property Name	Value
Molecular Formula	C22H41N1O7
Molecular Weight	431.29
AlogP	2.28
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	18.0
Polar Surface Area	150.31
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H41N1O7

Molecular Weight

431.29

AlogP

2.28

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

18.0

Polar Surface Area

150.31

Heavy Atoms

30.0

Resources	Reference
NORMAN SUSDAT
FDA SRS	S0392RT2G8
PubChem	10071415
ChemSpider	8246955.0

Resources

Reference

NORMAN SUSDAT

FDA SRS

S0392RT2G8

PubChem

10071415

ChemSpider

8246955.0

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

SPHINGOFUNGIN C

Structure

Physicochemical Descriptors

Cross References