Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:27:14 UTC
Update Date2022-03-07 02:56:04 UTC
HMDB IDHMDB0039094
Secondary Accession Numbers
  • HMDB39094
Metabolite Identification
Common Name(15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene
Description(15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Based on a literature review a small amount of articles have been published on (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene.
Structure
Data?1563863312
SynonymsNot Available
Chemical FormulaC40H62
Average Molecular Weight542.9203
Monoisotopic Molecular Weight542.485151984
IUPAC Name(6E,10E,12Z,14Z,16E,18Z,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene
Traditional Name(6E,10E,12Z,14Z,16E,18Z,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene
CAS Registry Number72746-34-0
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/C=C/C=C(/C)\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C
InChI Identifier
InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15-,35-21-,36-22-,37-27+,38-28+,39-29+,40-30+
InChI KeyOVSVTCFNLSGAMM-VMQMSJBHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTetraterpenoids
Direct ParentCarotenes
Alternative Parents
Substituents
  • Carotene
  • Branched unsaturated hydrocarbon
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Acyclic olefin
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility2.7e-14 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00036 g/LALOGPS
logP9.56ALOGPS
logP13.02ChemAxon
logS-6.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity194.46 m³·mol⁻¹ChemAxon
Polarizability73.3 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+238.40131661259
DarkChem[M-H]-229.43831661259
DeepCCS[M+H]+247.330932474
DeepCCS[M-H]-244.90530932474
DeepCCS[M-2H]-278.02230932474
DeepCCS[M+Na]+253.21330932474
AllCCS[M+H]+242.632859911
AllCCS[M+H-H2O]+241.132859911
AllCCS[M+NH4]+244.032859911
AllCCS[M+Na]+244.432859911
AllCCS[M-H]-233.832859911
AllCCS[M+Na-2H]-236.332859911
AllCCS[M+HCOO]-239.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(15Z,9'Z)-7,7',8,8',11,12-HexahydrolycopeneCC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/C=C/C=C(/C)\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C4287.3Standard polar33892256
(15Z,9'Z)-7,7',8,8',11,12-HexahydrolycopeneCC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/C=C/C=C(/C)\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C4046.5Standard non polar33892256
(15Z,9'Z)-7,7',8,8',11,12-HexahydrolycopeneCC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/C=C/C=C(/C)\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C3880.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adr-6737950000-5bc097f55616a51c69f92017-09-01Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 10V, Positive-QTOFsplash10-0006-0232290000-40fbdad25d3a9f72f7c62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 20V, Positive-QTOFsplash10-0k9f-1795610000-ee6f8f065adbed64eaf12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 40V, Positive-QTOFsplash10-00ku-3598700000-4dc8949deb3be611e25b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 10V, Negative-QTOFsplash10-0006-0000090000-df37ad38dbbff70a66212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 20V, Negative-QTOFsplash10-0006-0000090000-2dfd6018e8fd64f574602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 40V, Negative-QTOFsplash10-056r-1696680000-8973766effda26e10e0f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 10V, Positive-QTOFsplash10-0006-2440790000-9fe59830abb813a3451f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 20V, Positive-QTOFsplash10-0f89-2111920000-97631f9f62b37a12abf52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 40V, Positive-QTOFsplash10-069a-1342900000-09728872dac5a380e48a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 10V, Negative-QTOFsplash10-0006-0000090000-3f653aa7784c4801973f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 20V, Negative-QTOFsplash10-0006-0140190000-50e2dd4ff360e6de7fc72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 40V, Negative-QTOFsplash10-0adi-1502910000-2740ef4a93a3f6efd3a82021-09-22Wishart 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 IDFDB018598
KNApSAcK IDNot Available
Chemspider ID30777319
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752548
PDB IDNot Available
ChEBI ID175991
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1874161
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.