Record Information
Version1.0
Creation date2010-04-08 22:05:23 UTC
Update date2019-11-26 02:57:30 UTC
Primary IDFDB002479
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol
Description(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes 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. Xanthophylls arise by oxygenation of the carotene backbone. Based on a literature review a significant number of articles have been published on (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol.
CAS Number97134-07-1
Structure
Thumb
Synonyms
SynonymSource
(3S,3'r,4XI)-b,b-carotene-3,3',4-triolGenerator
(3S,3'r,4XI)-β,β-carotene-3,3',4-triolGenerator
3,7-dihydro-1,3-Dimethyl-8-heptyl-1H-purine-2,6-dioneHMDB
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-heptyl-biospider
3,7-Dihydro-1,3-dimethyl-8-heptyl-1H-purine-2,6-dionebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.00085 g/LALOGPS
logP7.69ALOGPS
logP7.43ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)13.49ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity196.16 m³·mol⁻¹ChemAxon
Polarizability74.3 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC40H56O3
IUPAC name4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
InChI IdentifierInChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+
InChI KeyRNQDFWZVKBSPOZ-ROKXECAJSA-N
Isomeric SMILESC\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)C(O)CC1(C)C
Average Molecular Weight584.8708
Monoisotopic Molecular Weight584.422945658
Classification
Description Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes 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. Xanthophylls arise by oxygenation of the carotene backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTetraterpenoids
Direct ParentXanthophylls
Alternative Parents
Substituents
  • Xanthophyll
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 82.14%; H 9.65%; O 8.21%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV Data475 () (EtOH)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-0000190000-ea4b887020911d41dbabSpectrum
Predicted GC-MS(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-1000019000-072a02383225e9ad89e5Spectrum
Predicted GC-MS(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol, "(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol, TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol, TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol, TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol, TMS_3_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol, TBDMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol, TBDMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0211290000-11f3e5122968b87a0cb1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02ta-0829840000-1351e2fa835745cb4823Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-2229740000-7a33ac1b33c9905d81a8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000090000-028e5c7ed39b29c73190Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-0000090000-945075278cf07139296cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0221290000-789aac0f74d73dda905aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0101090000-24e77f2806165869ae4bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0115190000-f006cf25f5d4d94ca5baSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fr5-0329420000-ada50238cfb2a8cfbbbfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0134590000-255980725af8cbe5bd62Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0659880000-d85f07c2910f00503036Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-0139600000-59a26842d67545b9295fSpectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID97134
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30586
CRC / DFC (Dictionary of Food Compounds) IDCLY32-T:CMB39-W
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference