Hmdb loader

Showing metabocard for Ciliatine (HMDB0011747)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Show more...Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-03-04 16:28:20 UTC
Update Date2023-02-21 17:17:35 UTC
HMDB IDHMDB0011747
Secondary Accession Numbers
  • HMDB11747
Metabolite Identification
Common NameCiliatine
DescriptionCiliatine belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. Ciliatine exists in all living organisms, ranging from bacteria to humans. Ciliatine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make ciliatine a potential biomarker for the consumption of these foods. Ciliatine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Ciliatine.
Structure
Data?1676999855
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011747 (Ciliatine)

  Mrv1652309121709242D          

  7  6  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0011747 (Ciliatine)

HMDB0011747
     RDKit          3D
Ciliatine
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.5486    0.3968    0.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -0.2286   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396    0.7825    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062   -0.1028   -0.1932 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8439    0.0603   -1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835   -1.7525    0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    0.4793    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    0.0255    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    1.4266    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -0.5866   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092   -1.1072    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    1.3057    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    1.5307   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -2.3040   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    0.0745    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
M  END
Download

3D SDF for HMDB0011747 (Ciliatine)

  Mrv1652309121709242D          

  7  6  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011747

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)

> <INCHI_KEY>
QQVDJLLNRSOCEL-UHFFFAOYSA-N

> <FORMULA>
C2H8NO3P

> <MOLECULAR_WEIGHT>
125.0636

> <EXACT_MASS>
125.024179639

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.24056079980689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethyl)phosphonic acid

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-3.171460567993441

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.074020584720293

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.529000017826442

> <JCHEM_PKA_STRONGEST_BASIC>
10.428706348273401

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
25.2516

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ciliatine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0011747 (Ciliatine)

HMDB0011747
     RDKit          3D
Ciliatine
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.5486    0.3968    0.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -0.2286   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396    0.7825    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062   -0.1028   -0.1932 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8439    0.0603   -1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835   -1.7525    0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    0.4793    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    0.0255    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    1.4266    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -0.5866   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092   -1.1072    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    1.3057    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    1.5307   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -2.3040   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    0.0745    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
M  END
Download

PDB for HMDB0011747 (Ciliatine)

HEADER    PROTEIN                                 12-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-17         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  P   UNK     0       3.850  -1.334   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0       5.390  -1.334   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.850   0.206   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.850  -2.874   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    1                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
Download

3D PDB for HMDB0011747 (Ciliatine)

COMPND    HMDB0011747
HETATM    1  N1  UNL     1      -2.549   0.397   0.049  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.275  -0.229  -0.122  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.140   0.782   0.039  1.00  0.00           C  
HETATM    4  P1  UNL     1       1.406  -0.103  -0.193  1.00  0.00           P  
HETATM    5  O1  UNL     1       1.844   0.060  -1.640  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.184  -1.753   0.069  1.00  0.00           O  
HETATM    7  O3  UNL     1       2.644   0.479   0.793  1.00  0.00           O  
HETATM    8  H1  UNL     1      -3.135   0.026   0.801  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.447   1.427   0.018  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.205  -0.587  -1.171  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.109  -1.107   0.535  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.195   1.306   1.017  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.291   1.531  -0.768  1.00  0.00           H  
HETATM   14  H7  UNL     1       1.774  -2.304  -0.499  1.00  0.00           H  
HETATM   15  H8  UNL     1       3.494   0.074   0.441  1.00  0.00           H  
CONECT    1    2    8    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5    5    6    7
CONECT    6   14
CONECT    7   15
END
Download

SMILES for HMDB0011747 (Ciliatine)

NCCP(O)(O)=O
Download

INCHI for HMDB0011747 (Ciliatine)

InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC2H8NO3P
Average Molecular Weight125.0636
Monoisotopic Molecular Weight125.024179639
IUPAC Name(2-aminoethyl)phosphonic acid
Traditional Nameciliatine
CAS Registry Number2041-14-7
SMILES
NCCP(O)(O)=O
InChI Identifier
InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
InChI KeyQQVDJLLNRSOCEL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassOrganic phosphonic acids
Direct ParentOrganic phosphonic acids
Alternative Parents
Substituents
  • Organophosphonic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organophosphorus compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg118.24930932474
[M+H]+MetCCS_train_pos128.72630932474
[M-H]-Not Available119.8http://allccs.zhulab.cn/database/detail?ID=AllCCS00000071
[M+H]+Not Available129.9http://allccs.zhulab.cn/database/detail?ID=AllCCS00000071
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal adenoma 		details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028420
KNApSAcK IDC00025209
Chemspider ID332
KEGG Compound IDC03557
BioCyc IDCPD-1106
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound339
PDB IDP7I
ChEBI ID15573
Food Biomarker OntologyNot Available
VMH ID2AEPPN
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Trebst A, Geike F: [On the biosynthesis of phosphonamino acids. The distribution of radioactivity in aminoethylphosphonic acid following incorporation of position-labelled glucose by Tetrahymena]. Z Naturforsch B. 1967 Sep;22(9):989-91. [PubMed:4385371 ]
  2. Rosenberg H, La Nauze JM: The metabolism of phosphonates by microorganisms. The transport of aminoethylphosphonic acid in Bacillus cereus. Biochim Biophys Acta. 1967 Jun 13;141(1):79-90. [PubMed:4963810 ]
  3. Carayon-Gentil A, Savignac P, Thuong NT, Chabrier P: [New method of preparation of beta-aminoethylphosphonic acid]. Bull Soc Chim Biol (Paris). 1967 Jul 27;49(7):873-7. [PubMed:6056747 ]

Enzymes

Enzyme Details
1. Ethanolamine-phosphate cytidylyltransferase
General function:
Involved in catalytic activity
Specific function:
Plays an important role in the biosynthesis of the phospholipid phosphatidylethanolamine. Catalyzes the formation of CDP-ethanolamine.
Gene Name:
PCYT2
Uniprot ID:
Q99447
Molecular weight:
35199.52
Reactions
Cytidine triphosphate + Ciliatine → Pyrophosphate + CMP-2-aminoethylphosphonatedetails