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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:03:19 UTC
Update Date2022-03-07 02:53:40 UTC
HMDB IDHMDB0033339
Secondary Accession Numbers
  • HMDB33339
Metabolite Identification
Common NameMollicellin A
DescriptionMollicellin A, also known as X 14889C, belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Based on a literature review very few articles have been published on Mollicellin A.
Structure
Data?1563862390
Synonyms
ValueSource
20-De(1-hydroxypropyl)-20-(1-hydroxyethyl)-lysocellinHMDB
20-De(1-hydroxypropyl)-20-(1-hydroxyethyl)lysocellinHMDB
X 14889CHMDB
Chemical FormulaC21H18O7
Average Molecular Weight382.3634
Monoisotopic Molecular Weight382.10525293
IUPAC Name5-hydroxy-7,15,15,19-tetramethyl-9,17-dioxo-2,10,14-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3(8),4,6,12,18-hexaene-4-carbaldehyde
Traditional Name5-hydroxy-7,15,15,19-tetramethyl-9,17-dioxo-2,10,14-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3(8),4,6,12,18-hexaene-4-carbaldehyde
CAS Registry Number68455-06-1
SMILES
CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C(C)=C2C(=O)CC(C)(C)OC2=C1
InChI Identifier
InChI=1S/C21H18O7/c1-9-5-12(23)11(8-22)19-16(9)20(25)26-15-6-14-17(10(2)18(15)27-19)13(24)7-21(3,4)28-14/h5-6,8,23H,7H2,1-4H3
InChI KeyUGFXPOLXTFFCRX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent2,2-dimethyl-1-benzopyrans
Alternative Parents
Substituents
  • 2,2-dimethyl-1-benzopyran
  • Chromone
  • Diaryl ether
  • Aryl ketone
  • Aryl alkyl ketone
  • Alkyl aryl ether
  • 1,4-dioxepine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aryl-aldehyde
  • Dioxepine
  • Benzenoid
  • Vinylogous acid
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Ether
  • Carboxylic acid derivative
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aldehyde
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
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 Solubility0.021 g/LALOGPS
logP3.21ALOGPS
logP4.08ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)7.26ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area99.13 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity100.75 m³·mol⁻¹ChemAxon
Polarizability39.07 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+187.73231661259
DarkChem[M-H]-185.58531661259
DeepCCS[M+H]+190.21430932474
DeepCCS[M-H]-187.81830932474
DeepCCS[M-2H]-221.36830932474
DeepCCS[M+Na]+196.30230932474
AllCCS[M+H]+187.532859911
AllCCS[M+H-H2O]+184.732859911
AllCCS[M+NH4]+190.032859911
AllCCS[M+Na]+190.832859911
AllCCS[M-H]-192.132859911
AllCCS[M+Na-2H]-191.432859911
AllCCS[M+HCOO]-190.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Mollicellin ACC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C(C)=C2C(=O)CC(C)(C)OC2=C14332.9Standard polar33892256
Mollicellin ACC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C(C)=C2C(=O)CC(C)(C)OC2=C13076.9Standard non polar33892256
Mollicellin ACC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C(C)=C2C(=O)CC(C)(C)OC2=C13173.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Mollicellin A,1TMS,isomer #1CC1=CC(O[Si](C)(C)C)=C(C=O)C2=C1C(=O)OC1=CC3=C(C(=O)CC(C)(C)O3)C(C)=C1O23097.9Semi standard non polar33892256
Mollicellin A,1TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=C(C=O)C2=C1C(=O)OC1=CC3=C(C(=O)CC(C)(C)O3)C(C)=C1O23319.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Mollicellin A GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0359000000-5774c63c6e22a6ba20052017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mollicellin A GC-MS (1 TMS) - 70eV, Positivesplash10-00di-2173900000-ef8e2ca9e2ead13306c02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mollicellin A GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mollicellin A 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 - Mollicellin A 10V, Positive-QTOFsplash10-001i-0119000000-4f0570b5d9b33b43afbf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mollicellin A 20V, Positive-QTOFsplash10-003r-1229000000-98e5caae9133059254e72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mollicellin A 40V, Positive-QTOFsplash10-0a4i-7931000000-803e605223d5cd1e35152016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mollicellin A 10V, Negative-QTOFsplash10-001i-0109000000-586581acd50b66749b5e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mollicellin A 20V, Negative-QTOFsplash10-001i-1309000000-6809816a84d83dd698e82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mollicellin A 40V, Negative-QTOFsplash10-053r-9621000000-55bc6e16584e667226d02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mollicellin A 10V, Negative-QTOFsplash10-0f89-0009000000-d73806d25fc1090494cc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mollicellin A 20V, Negative-QTOFsplash10-0w31-0019000000-d241b3644205396dbf902021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mollicellin A 40V, Negative-QTOFsplash10-0002-1096000000-3749521a88d0224368f82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mollicellin A 10V, Positive-QTOFsplash10-001i-0009000000-f0e15c6065c857f994a42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mollicellin A 20V, Positive-QTOFsplash10-000x-0009000000-3c7ea38bb2df62b65ec92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mollicellin A 40V, Positive-QTOFsplash10-0a4i-2079000000-200637f386fa5f05b4942021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB011367
KNApSAcK IDC00016787
Chemspider ID134710
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13491357
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .