LOTUS: Natural Products Online

Q27102910

[object Object]

Name	Citrulline
Wikidata	Q27102910
Mol. formula	C6H13N3O3
CAS registry number	-
Mol. weight	175.186

Representations

Temporary LOTUS id	LTS0031418
Name	Citrulline
Canonical SMILES	N=C(O)NCCCC(N)C(=O)O
2D SMILES	N=C(O)NCCCC(N)C(=O)O
IUPAC name	2-amino-5-[(C-hydroxycarbonimidoyl)amino]pentanoic acid
InChI	InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)
InChIKey	RHGKLRLOHDJJDR-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	not applicable

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Cycadaceae	Cycas	Cycas revoluta

Domain	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Bacteria	Proteobacteria	Enterobacteriaceae	Salmonella	Salmonella enterica

Domain	Phylum	Genus	Species	Link to taxonomy	Link to Wikidata
Bacteria	Cyanobacteria	Synechococcus	Synechococcus elongatus

Domain	Kingdom	Phylum	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Rhodophyta	Chondria	Chondria armata

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Fungi	Ascomycota	Schizosaccharomycetaceae	Schizosaccharomyces	Schizosaccharomyces pombe

Kingdom	Phylum	Family	Genus	Species
Bacteria	Tenericutes	Mycoplasmataceae	Mycoplasma	Mycoplasma bovis
Bacteria	Tenericutes	Mycoplasmataceae	Mycoplasma	Mycoplasma gallisepticum

Domain	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Bacteria	Tenericutes	Mycoplasmataceae	Mycoplasma	Mycoplasma bovis
Bacteria	Tenericutes	Mycoplasmataceae	Mycoplasma	Mycoplasma gallisepticum

Superkingdom	Phylum	Family	Genus	Species	Link to taxonomy
Bacteria	Tenericutes	Mycoplasmataceae	Mycoplasma	Mycoplasma gallisepticum
Bacteria	Tenericutes	Mycoplasmataceae	Mycoplasmopsis	Mycoplasma bovis

Chemical ontology

Pathway	Superclass	Class
Amino acids and Peptides	Small peptides	Aminoacids

Molecular Properties

Total atom number	25
Heavy atom number	12
Bond count	11
Number of carbons	6
Minimal number of rings	0
Maximal number of rings	0

Molecular Descriptors

NP-likeness score	1.5
Alogp	-1.01
Alogp2	1.02
Apol	24.9343
Bpol	15.1697
EccentricConnectivityIndexDescriptor	139
FmfDescriptor	0
Fsp3	0.6667
FragmentComplexityDescriptor	444.06
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	0
WienerPathNumber	247
Xlogp	-2.513
ZagrebIndex	48
TopoPSA	119.43