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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:43:24 UTC
Update Date2021-10-01 19:57:47 UTC
HMDB IDHMDB0250628
Secondary Accession NumbersNone
Metabolite Identification
Common NameCyclin D1
DescriptionCyclin D1 belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review a significant number of articles have been published on Cyclin D1. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclin d1 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclin D1 is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC43H71N9O11S2
Average Molecular Weight954.21
Monoisotopic Molecular Weight953.47144649
IUPAC Name2-[2-(2-{2-[2-(2-{2-[2-(2-amino-4-methylpentanamido)-4-methylpentanamido]acetamido}propanamido)-3-hydroxybutanamido]-3-sulfanylpropanamido}-4-(methylsulfanyl)butanamido)-3-phenylpropanamido]-3-methylbutanoic acid
Traditional Name2-[2-(2-{2-[2-(2-{2-[2-(2-amino-4-methylpentanamido)-4-methylpentanamido]acetamido}propanamido)-3-hydroxybutanamido]-3-sulfanylpropanamido}-4-(methylsulfanyl)butanamido)-3-phenylpropanamido]-3-methylbutanoic acid
CAS Registry NumberNot Available
SMILES
CSCCC(NC(=O)C(CS)NC(=O)C(NC(=O)C(C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(N)CC(C)C)C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(O)=O
InChI Identifier
InChI=1S/C43H71N9O11S2/c1-22(2)17-28(44)37(56)48-30(18-23(3)4)38(57)45-20-33(54)46-25(7)36(55)52-35(26(8)53)42(61)50-32(21-64)41(60)47-29(15-16-65-9)39(58)49-31(19-27-13-11-10-12-14-27)40(59)51-34(24(5)6)43(62)63/h10-14,22-26,28-32,34-35,53,64H,15-21,44H2,1-9H3,(H,45,57)(H,46,54)(H,47,60)(H,48,56)(H,49,58)(H,50,61)(H,51,59)(H,52,55)(H,62,63)
InChI KeyKQNLWNLMABECAI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • N-acyl-alpha-amino acid
  • Valine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Monocyclic benzene moiety
  • Benzenoid
  • Amino acid or derivatives
  • Amino acid
  • Secondary alcohol
  • Thioether
  • Sulfenyl compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Dialkylthioether
  • Alkylthiol
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Carbonyl group
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.74ALOGPS
logP-2.6ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)3.61ChemAxon
pKa (Strongest Basic)8.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area316.35 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity246.12 m³·mol⁻¹ChemAxon
Polarizability102.13 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+309.08830932474
DeepCCS[M-H]-307.36530932474
DeepCCS[M-2H]-341.39730932474
DeepCCS[M+Na]+315.41730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclin D1 10V, Positive-QTOFsplash10-0udj-0002900007-f8340e188b92c78b9e8d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclin D1 20V, Positive-QTOFsplash10-055r-1336901036-6b7bdd2c880e3ca93c8e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclin D1 40V, Positive-QTOFsplash10-01q0-9713200000-87a73123f37f1b5121ca2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclin D1 10V, Negative-QTOFsplash10-0gir-0000100109-e9a1ce3a639225eaabef2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclin D1 20V, Negative-QTOFsplash10-00gi-1037910067-7b5ac2c71ccb3e9ecaaa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclin D1 40V, Negative-QTOFsplash10-00bc-5937342150-c6ccaf1bd320a58ce36b2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCyclin D1
METLIN IDNot Available
PubChem Compound72998476
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Only showing the first 10 proteins. There are 32 proteins in total.

Enzymes

General function:
Involved in MAP kinase activity
Specific function:
Responds to activation by environmental stress and pro- inflammatory cytokines by phosphorylating downstream targets. Plays a role in myoblast differentiation and also in the down- regulation of cyclin D1 in response to hypoxia in adrenal cells suggesting MAPK12 may inhibit cell proliferation while promoting differentiation
Gene Name:
MAPK12
Uniprot ID:
P53778
Molecular weight:
41939.8
General function:
Involved in protein serine/threonine kinase activity
Specific function:
This is calcium-independent, phospholipid-dependent, serine- and threonine-specific enzyme. PKC is activated by diacylglycerol which in turn phosphorylates a range of cellular proteins. PKC also serves as the receptor for phorbol esters, a class of tumor promoters. May play a role in antigen-dependent control of B-cell function. Phosphorylates MUC1 in the C-terminal and regulates the interaction between MUC1 and beta-catenin
Gene Name:
PRKCD
Uniprot ID:
Q05655
Molecular weight:
77504.4
General function:
Involved in protein kinase binding
Specific function:
Essential for the control of the cell cycle at the G1/S (start) transition
Gene Name:
CCND1
Uniprot ID:
P24385
Molecular weight:
33728.7
General function:
Involved in intracellular signaling pathway
Specific function:
Potential tumor suppressor. Required for death receptor- dependent apoptosis. Mediates activation of STK4 during Fas- induced apoptosis. When associated with MOAP1, promotes BAX conformational change and translocation to mitochondrial membranes in response to TNF and TNFSF10 stimulation. Isoform A interacts with CDC20, an activator of the anaphase-promoting complex, APC, resulting in the inhibition of APC activity and mitotic progression. Inhibits proliferation by negatively regulating cell cycle progression at the level of G1/S-phase transition by regulating accumulation of cyclin D1 protein. Isoform C has been shown not to perform these roles, no function has been identified for this isoform. Isoform A disrupts interactions among MDM2, DAXX and USP7, thus contributing to the efficient activation of TP53 by promoting MDM2 self-ubiquitination in cell-cycle checkpoint control in response to DNA damage
Gene Name:
RASSF1
Uniprot ID:
Q9NS23
Molecular weight:
39218.6
General function:
Involved in hydrolase activity
Specific function:
Catalytic subunit of protein phosphatase 6 (PP6). PP6 is a component of a signaling pathway regulating cell cycle progression in response to IL2 receptor stimulation. N-terminal domain restricts G1 to S phase progression in cancer cells, in part through control of cyclin D1. Downregulates MAP3K7 kinase activation of the IL1 signaling pathway by dephosphorylation of MAP3K7.
Gene Name:
PPP6C
Uniprot ID:
O00743
Molecular weight:
38946.415
General function:
Involved in protein domain specific binding
Specific function:
Adapter protein implicated in the regulation of a large spectrum of both general and specialized signaling pathway. Binds to a large number of partners, usually by recognition of a phosphoserine or phosphothreonine motif. Binding generally results in the modulation of the activity of the binding partner. Negative regulator of osteogenesis
Gene Name:
YWHAB
Uniprot ID:
P31946
Molecular weight:
28082.2
General function:
Involved in aminoacyl-tRNA ligase activity
Specific function:
Can phosphorylate the alpha subunit of EIF2 and may mediate translational control
Gene Name:
EIF2AK4
Uniprot ID:
Q9P2K8
Molecular weight:
186908.9
General function:
Involved in protein binding
Specific function:
May function as a housekeeping DNA-binding protein that regulates the expression of specific genes. Has been shown to bind to the promoters of adenovirus major late protein and cyclin D1 and activate transcription. Also has potent growth arrest activity, probably through inhibition of cell cycle progression. Required for early embryonic development during gastrulation
Gene Name:
ZBTB17
Uniprot ID:
Q13105
Molecular weight:
87927.0
General function:
Not Available
Specific function:
RNA-dependent ATPase activity. Involved in transcriptional regulation. Transcriptional coactivator for estrogen receptor ESR1. Increases ESR1 AF-1 domain-mediated transactivation. Synergizes with DDX5 and SRA1 RNA to activate MYOD1 transcriptional activity and probably involved in skeletal muscle differentiation. Required for zinc-finger antiviral protein ZC3HAV1-mediated mRNA degradation.
Gene Name:
DDX17
Uniprot ID:
Q92841
Molecular weight:
80271.8
General function:
Not Available
Specific function:
Acts either as the functional imidazoline-1 receptor (I1R) candidate or as a membrane-associated mediator of the I1R signaling. Binds numerous imidazoline ligands that induces initiation of cell-signaling cascades triggering to cell survival, growth and migration. Its activation by the agonist rilmenidine induces an increase in phosphorylation of mitogen-activated protein kinases MAPK1 and MAPK3 in rostral ventrolateral medulla (RVLM) neurons that exhibited rilmenidine-evoked hypotension (By similarity). Blocking its activation with efaroxan abolished rilmenidine-induced mitogen-activated protein kinase phosphorylation in RVLM neurons (By similarity). Acts as a modulator of Rac-regulated signal transduction pathways (By similarity). Suppresses Rac1-stimulated cell migration by interacting with PAK1 and inhibiting its kinase activity (By similarity). Also blocks Pak-independent Rac signaling by interacting with RAC1 and inhibiting Rac1-stimulated NF-kB response element and cyclin D1 promoter activation (By similarity). Inhibits also LIMK1 kinase activity by reducing LIMK1 'Tyr-508' phosphorylation (By similarity). Inhibits Rac-induced cell migration and invasion in breast and colon epithelial cells (By similarity). Inhibits lamellipodia formation, when overexpressed (By similarity). Plays a role in protection against apoptosis. Involved in association with IRS4 in the enhancement of insulin activation of MAPK1 and MAPK3. When overexpressed, induces a redistribution of cell surface ITGA5 integrin to intracellular endosomal structures.
Gene Name:
NISCH
Uniprot ID:
Q9Y2I1
Molecular weight:
166627.105

Only showing the first 10 proteins. There are 32 proteins in total.