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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:08:49 UTC
Update Date2022-03-07 02:56:39 UTC
HMDB IDHMDB0040586
Secondary Accession Numbers
  • HMDB40586
Metabolite Identification
Common NameVitamin D5
DescriptionVitamin D5 belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Based on a literature review a small amount of articles have been published on Vitamin D5.
Structure
Data?1563863565
Synonyms
ValueSource
(3beta,5Z,7E)-9,10-Secostigmasta-5,7,10(19)-trien-3-olHMDB
Chemical FormulaC29H48O
Average Molecular Weight412.6908
Monoisotopic Molecular Weight412.370516158
IUPAC Name(3Z)-3-{2-[(4Z)-1-(5-ethyl-6-methylheptan-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
Traditional Name(3Z)-3-{2-[(4Z)-1-(5-ethyl-6-methylheptan-2-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
CAS Registry Number71761-06-3
SMILES
CCC(CCC(C)C1CCC2\C(CCCC12C)=C/C=C1/CC(O)CCC1=C)C(C)C
InChI Identifier
InChI=1S/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/b24-13-,25-14-
InChI KeyRMDJVOZETBHEAR-YQTKFLBZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassVitamin D and derivatives
Direct ParentVitamin D and derivatives
Alternative Parents
Substituents
  • Triterpenoid
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
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
Water Solubility0.00024 g/LALOGPS
logP8.26ALOGPS
logP7.86ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)18.38ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity132.37 m³·mol⁻¹ChemAxon
Polarizability52.71 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+200.27431661259
DarkChem[M-H]-198.3931661259
DeepCCS[M-2H]-240.9530932474
DeepCCS[M+Na]+216.17930932474
AllCCS[M+H]+209.332859911
AllCCS[M+H-H2O]+207.232859911
AllCCS[M+NH4]+211.232859911
AllCCS[M+Na]+211.832859911
AllCCS[M-H]-206.832859911
AllCCS[M+Na-2H]-209.132859911
AllCCS[M+HCOO]-211.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Vitamin D5CCC(CCC(C)C1CCC2\C(CCCC12C)=C/C=C1/CC(O)CCC1=C)C(C)C3389.7Standard polar33892256
Vitamin D5CCC(CCC(C)C1CCC2\C(CCCC12C)=C/C=C1/CC(O)CCC1=C)C(C)C3201.3Standard non polar33892256
Vitamin D5CCC(CCC(C)C1CCC2\C(CCCC12C)=C/C=C1/CC(O)CCC1=C)C(C)C3428.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Vitamin D5,1TMS,isomer #1C=C1CCC(O[Si](C)(C)C)C/C1=C/C=C1/CCCC2(C)C1CCC2C(C)CCC(CC)C(C)C3306.7Semi standard non polar33892256
Vitamin D5,1TBDMS,isomer #1C=C1CCC(O[Si](C)(C)C(C)(C)C)C/C1=C/C=C1/CCCC2(C)C1CCC2C(C)CCC(CC)C(C)C3537.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Vitamin D5 GC-MS (Non-derivatized) - 70eV, Positivesplash10-000y-3129000000-0d3ff3dc24529a78cbd42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vitamin D5 GC-MS (1 TMS) - 70eV, Positivesplash10-05tf-5204900000-43f2ec1b4699d78252112017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vitamin D5 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vitamin D5 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vitamin D5 10V, Positive-QTOFsplash10-01ot-0229400000-78fb7380c67079288d932017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vitamin D5 20V, Positive-QTOFsplash10-0002-6789100000-bfe315943241f51a81a32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vitamin D5 40V, Positive-QTOFsplash10-0002-9337000000-33c65aa82a7e59acd2082017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vitamin D5 10V, Negative-QTOFsplash10-03di-0002900000-45a55b599366df2c329a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vitamin D5 20V, Negative-QTOFsplash10-03di-0004900000-9578e791b9d6354165ac2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vitamin D5 40V, Negative-QTOFsplash10-000t-1129000000-1a0fb50d24fd90620d422017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vitamin D5 10V, Negative-QTOFsplash10-03di-0001900000-7966cde013f2ca6bf8372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vitamin D5 20V, Negative-QTOFsplash10-03di-0114900000-aa4733a61254bdfcc6432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vitamin D5 40V, Negative-QTOFsplash10-0pdi-1339300000-076fdd4ac15ce235a8662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vitamin D5 10V, Positive-QTOFsplash10-03dr-0687900000-195901418231ba0287052021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vitamin D5 20V, Positive-QTOFsplash10-0mbc-4593200000-a7eb762e705ba5d3f5972021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vitamin D5 40V, Positive-QTOFsplash10-0a4i-9840000000-7eb8e2ac49db794c21862021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020368
KNApSAcK IDNot Available
Chemspider ID35014966
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkVitamin D5
METLIN IDNot Available
PubChem Compound131752860
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.