Gossypurpurin (CHEM034055)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:37:51 UTC
Update Date2016-11-09 01:21:03 UTC
Accession NumberCHEM034055
Identification
Common NameGossypurpurin
ClassSmall Molecule
DescriptionConstituent of cotton seed (Gossypium species). Gossypurpurin is found in fats and oils.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC60H56N2O13
Average Molecular Mass1013.092 g/mol
Monoisotopic Mass1012.378 g/mol
CAS Registry Number21891-57-6
IUPAC Name7-{20-[8-carboximidoyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl]-4,15-dihydroxy-8,19-dimethyl-3,14-dioxo-5,16-bis(propan-2-yl)-11,22-dioxa-23-azahexacyclo[10.10.1.1²,⁶.1¹³,¹⁷.0¹⁰,²⁵.0²¹,²⁴]pentacosa-1,4,6,8,10(25),12,15,17,19,21(24)-decaen-9-yl}-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde
Traditional Name7-[20-(8-carboximidoyl-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalen-2-yl)-4,15-dihydroxy-5,16-diisopropyl-8,19-dimethyl-3,14-dioxo-11,22-dioxa-23-azahexacyclo[10.10.1.1²,⁶.1¹³,¹⁷.0¹⁰,²⁵.0²¹,²⁴]pentacosa-1,4,6,8,10(25),12,15,17,19,21(24)-decaen-9-yl]-2,3,8-trihydroxy-4-isopropyl-6-methylnaphthalene-1-carbaldehyde
SMILESCC(C)C1=C(O)C(=O)C2=C3NC(OC4=C2C1=CC(C)=C4C1=C(O)C2=C(C=N)C(O)=C(O)C(C(C)C)=C2C=C1C)=C1C(=O)C(O)=C(C(C)C)C2=CC(C)=C(C(O3)=C12)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C
InChI IdentifierInChI=1S/C60H56N2O13/c1-19(2)33-27-13-23(9)37(49(66)41(27)31(17-61)47(64)51(33)68)39-25(11)15-29-35(21(5)6)53(70)55(72)45-43(29)57(39)74-59-46-44-30(36(22(7)8)54(71)56(46)73)16-26(12)40(58(44)75-60(45)62-59)38-24(10)14-28-34(20(3)4)52(69)48(65)32(18-63)42(28)50(38)67/h13-22,61-62,64-71H,1-12H3
InChI KeyUGHAANNLJNAXPH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0012 g/LALOGPS
logP6.47ALOGPS
logP12.65ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)6.74ChemAxon
pKa (Strongest Basic)8.63ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area267.39 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity320.44 m³·mol⁻¹ChemAxon
Polarizability111.41 ųChemAxon
Number of Rings10ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-9010000106-0354420519f5a5b830f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0r0u-2050000309-122d64ade182cb8a7aeaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053s-0030300109-fc34176bf3f2bf493ab2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-9000000001-ed9fec548c2606c6935dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-5000000009-636d4357412f643bc73aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-2000000109-2c229c28108aec45a5aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ot-2000000009-d5ee0e70426e5279f878Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fy2-0000000009-829468cf0131d1fc30a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07c2-1030400009-fad894d9a1d0e5bfca4fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000002-cc20864b795307d9744dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-7000000009-17c27415ccb6314b6c48Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-114s-0000000019-6e29f43104584084c4bcSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0040913
FooDB IDFDB020752
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21251472
ChEBI IDNot Available
PubChem Compound ID135408694
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
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.
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.
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.
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
6. The lipid handbook with CD-ROM