Showing Compound Card for β-Cryptoxanthin (CDB005215)

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Record Information
Version1.0
Created at2020-04-17 19:20:52 UTC
Updated at2020-12-07 19:11:46 UTC
CannabisDB IDCDB005215
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Nameβ-Cryptoxanthin
DescriptionΒ-cryptoxanthin 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. Thus, β-cryptoxanthin is considered to be an isoprenoid lipid molecule. Β-cryptoxanthin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. β-Cryptoxanthin is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CryptoxanthinChEBI
b-CryptoxanthinGenerator
Β-cryptoxanthinGenerator
Beta CryptoxanthinHMDB
CryptoxanthinsHMDB
beta-Caroten-3-olHMDB
Beta Caroten 3 olHMDB
(3R)-CryptoxanthinHMDB
(3R)-beta,beta-Caroten-3-olHMDB
(3R)-beta-CryptoxanthinHMDB
(3R)-Β,β-caroten-3-olHMDB
(3R)-Β-cryptoxanthinHMDB
(R)-all-trans-beta-Caroten-3-olHMDB
(R)-all-trans-Β-caroten-3-olHMDB
3-Hydroxy-beta-caroteneHMDB
3-Hydroxy-β-caroteneHMDB
CaricaxanthinHMDB
CryptoxanthineHMDB
CryptoxantholHMDB
KryptoxanthinHMDB
Neo-beta-cryptoxanthinHMDB
Neo-β-cryptoxanthinHMDB
all-trans-CryptoxanthinHMDB
all-trans-CryptoxantholHMDB
all-trans-NeocryptoxanthinHMDB
all-trans-NeocryptoxantholHMDB
all-trans-beta-CryptoxanthinHMDB
all-trans-Β-cryptoxanthinHMDB
trans-CryptoxanthinHMDB
trans-beta-CrytoxanthinHMDB
trans-Β-crytoxanthinHMDB
Β-caroten-3-olHMDB
beta-CryptoxanthinHMDB
Chemical FormulaC40H56O
Average Molecular Weight552.89
Monoisotopic Molecular Weight552.4331
IUPAC Name(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol
Traditional Namecryptoxanthin
CAS Registry Number472-70-8
SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
InChI Identifier
InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
InChI KeyDMASLKHVQRHNES-FKKUPVFPSA-N
Chemical Taxonomy
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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point172 - 173 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.08ALOGPS
logP9.74ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)18.91ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity193.28 m³·mol⁻¹ChemAxon
Polarizability72.71 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSβ-Cryptoxanthin, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSβ-Cryptoxanthin, "beta-Cryptoxanthin,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSβ-Cryptoxanthin, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - QIT 20V, positivesplash10-03e2-0000940000-3f294d1b8006a14a01ff2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QIT 1V, positivesplash10-0gw0-0000590000-7d729e39216a9256dd6e2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 4V, negativesplash10-001i-0100390000-6e3ca267c63ed4a7b9672020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 7V, positivesplash10-0udi-0410290000-a5c664cfd06c2fdd33242020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 10V, positivesplash10-0udi-0510490000-039320bed3c92cf5f0882020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 15V, positivesplash10-0ik9-1940330000-b3ae219429ec53cbcd4d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 17V, positivesplash10-0ik9-1920320000-485587903906f2b18dcb2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 20V, positivesplash10-0901-1930100000-4fd08614a2f7381f53d52020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 23V, positivesplash10-0cka-1930000000-7f32a39aee17b0a4d9b72020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 25V, positivesplash10-07i2-1920000000-83c4e90e75123b21d4e92020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 27V, positivesplash10-0aos-1920000000-689e947f9f91e455db442020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 33V, positivesplash10-0avj-2910000000-1f4da5545dbcc6e234432020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 35V, positivesplash10-0apj-2910000000-2880fa73a258081c15142020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 10V, positivesplash10-0udi-0000090000-0a3807d0b0e0fcf40e232020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 12V, positivesplash10-0udi-0000190000-c531fb31efc607bca5392020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 14V, positivesplash10-0udi-0000290000-9dcfda517e5c18de5c132020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 16V, positivesplash10-0w29-0100590000-8b0595fe54a9ba02ae842020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 18V, positivesplash10-0w29-0531890000-cf871a68617fa49216362020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 20V, positivesplash10-0ik9-0961640000-22863b9e3dbec1d448002020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-0423290000-bf7a8e40a11eff7bfe3c2017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0649100000-9c3f50cab7f2d02e22fd2017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002k-0569000000-8a2e2a50f957c26b3ab12017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000090000-d34ae69e503c3f3819112017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000090000-2fe3377fd40bc851dfc42017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0546190000-d1d53215d44121d136842017-06-28View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0033844
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB097255
KNApSAcK IDC00000920
Chemspider ID4444647
KEGG Compound IDC08591
BioCyc IDCPD-7409
BiGG IDNot Available
Wikipedia LinkCryptoxanthin
METLIN IDNot Available
PubChem Compound5281235
PDB IDNot Available
ChEBI ID10362
References
General ReferencesNot Available