Record Information
Version1.0
Creation date2010-04-08 22:10:06 UTC
Update date2019-11-26 03:06:32 UTC
Primary IDFDB012298
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSafflomin C
DescriptionSafflomin C belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. Thus, safflomin C is considered to be a flavonoid. Safflomin C has been detected, but not quantified in, a few different foods, such as fats and oils, herbs and spices, and safflowers (Carthamus tinctorius). This could make safflomin C a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Safflomin C.
CAS Number126093-98-9
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.37 g/LALOGPS
logP-0.01ALOGPS
logP-0.63ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)2.21ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area262.74 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity151.94 m³·mol⁻¹ChemAxon
Polarizability59.73 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC30H30O14
IUPAC name3-(4-hydroxyphenyl)-3-{2,3,6-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}propanoic acid
InChI IdentifierInChI=1S/C30H30O14/c31-12-19-23(37)25(39)26(40)29(44-19)30(43)27(41)21(17(11-20(35)36)14-4-8-16(33)9-5-14)24(38)22(28(30)42)18(34)10-3-13-1-6-15(32)7-2-13/h1-10,17,19,23,25-26,29,31-33,37-41,43H,11-12H2,(H,35,36)/b10-3+
InChI KeyCCEKPTFNQKNHKZ-XCVCLJGOSA-N
Isomeric SMILESOCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(CC(O)=O)C2=CC=C(O)C=C2)C(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C1=O
Average Molecular Weight614.5508
Monoisotopic Molecular Weight614.163555668
Classification
Description Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDiarylheptanoids
Sub ClassLinear diarylheptanoids
Direct ParentCurcuminoids
Alternative Parents
Substituents
  • Bis-desmethoxycurcumin
  • Terpene glycoside
  • Hexose monosaccharide
  • Hydroxycinnamic acid or derivatives
  • C-glycosyl compound
  • Glycosyl compound
  • 3-phenylpropanoic-acid
  • Aromatic monoterpenoid
  • Monocyclic monoterpenoid
  • Monoterpenoid
  • Styrene
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Acyloin
  • Monocyclic benzene moiety
  • Oxane
  • Benzenoid
  • Monosaccharide
  • Acryloyl-group
  • Tertiary alcohol
  • Alpha,beta-unsaturated ketone
  • Enone
  • Vinylogous acid
  • Secondary alcohol
  • Cyclic ketone
  • Ketone
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Enol
  • Monocarboxylic acid or derivatives
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Alcohol
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Primary alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSSafflomin C, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ul4-5902180000-bfdc1c32fa60dc6493afSpectrum
Predicted GC-MSSafflomin C, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05w3-3931115000-ff05696a2970f6f144f9Spectrum
Predicted GC-MSSafflomin C, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafflomin C, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafflomin C, TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafflomin C, TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafflomin C, TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafflomin C, TMS_1_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafflomin C, TMS_1_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafflomin C, TMS_1_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafflomin C, TMS_1_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafflomin C, TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafflomin C, TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafflomin C, TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafflomin C, TMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafflomin C, TMS_2_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafflomin C, TMS_2_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafflomin C, TMS_2_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafflomin C, TMS_2_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafflomin C, TMS_2_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafflomin C, TMS_2_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafflomin C, TMS_2_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafflomin C, TMS_2_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafflomin C, TMS_2_13, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSafflomin C, TMS_2_14, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0200393000-d3b7c5ba19c564b67b622016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0500290000-7ce82ef309f24cd53b142016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0o90-4903540000-c32e8472cc6688e4870d2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-114i-0101922000-5349b8ea57894392b8ae2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03ka-5901210000-d56f8bae7bb1885e03182016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-008c-8900000000-d04787ea23cd536c14012016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0010791000-5aebbf8c5e419643fada2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ldi-1900880000-f4201138dbf939a98ad32021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-3922400000-175273336c16d91ba83e2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0100295000-16ed8b12b79426d3e1642021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-3901882000-4dd158c8ff38b8b206952021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07vs-9312530000-ff3ceb924d7a87df255f2021-09-25View Spectrum
NMRNot Available
ChemSpider ID24846050
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34052
CRC / DFC (Dictionary of Food Compounds) IDHFS20-X:HFS20-X
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00006418
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
Processing...
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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.