EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	JBHRXBDAMISTKL-XEIRVHEVSA-N
Smiles	C[C@H](O[P](O)(=O)OCC(O)C(O)C(O)CN1C2=C(C=C3C=CC(=O)C=C13)C(=O)NC(=O)N2)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
InChI	InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,15-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,15?,16-,17+,19?,20?,23?/m0/s1

InChI Key

JBHRXBDAMISTKL-XEIRVHEVSA-N

Smiles

C[C@H](O[P](O)(=O)OCC(O)C(O)C(O)CN1C2=C(C=C3C=CC(=O)C=C13)C(=O)NC(=O)N2)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O

InChI

InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,15-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,15?,16-,17+,19?,20?,23?/m0/s1

Property Name	Value
Molecular Formula	C29H36N5O18P1
Molecular Weight	773.18
AlogP	-0.57
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	20.0
Polar Surface Area	375.86
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C29H36N5O18P1

Molecular Weight

773.18

AlogP

-0.57

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

20.0

Polar Surface Area

375.86

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	64885-97-8
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

64885-97-8

NORMAN SUSDAT

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

COENZYME F420

Structure

Physicochemical Descriptors

Cross References