Mangicrocin (CHEM028167)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:15:53 UTC
Update Date2016-11-09 01:18:37 UTC
Accession NumberCHEM028167
Identification
Common NameMangicrocin
ClassSmall Molecule
DescriptionMangicrocin is found in herbs and spices. Mangicrocin is a constituent of saffron.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acidHMDB
Chemical FormulaC45H50O19
Average Molecular Mass894.867 g/mol
Monoisotopic Mass894.295 g/mol
CAS Registry Number122575-51-3
IUPAC Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoate
Traditional Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoate
SMILESC\C(OC(=O)CC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O)=C/C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI IdentifierInChI=1S/C45H50O19/c1-20(11-7-13-22(3)44(59)64-45-42(58)40(56)37(53)31(19-46)63-45)9-5-6-10-21(2)12-8-14-23(4)60-32(50)18-30-36(52)39(55)41(57)43(62-30)33-27(49)17-29-34(38(33)54)35(51)24-15-25(47)26(48)16-28(24)61-29/h5-17,30-31,36-37,39-43,45-49,52-58H,18-19H2,1-4H3/b6-5+,11-7+,12-8-,20-9+,21-10+,22-13-,23-14+
InChI KeyAGKNAOPKRCPHOJ-DFVWWCASSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Diterpenoid
  • Xanthone
  • Phenolic glycoside
  • Dibenzopyran
  • Xanthene
  • C-glycosyl compound
  • Chromone
  • Glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Fatty acid ester
  • Pyranone
  • Monosaccharide
  • Benzenoid
  • Fatty acyl
  • Oxane
  • Dicarboxylic acid or derivatives
  • Pyran
  • Heteroaromatic compound
  • Enol ester
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Ether
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Dialkyl ether
  • Primary alcohol
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
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 Solubility0.094 g/LALOGPS
logP3.6ALOGPS
logP2.2ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)7.02ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area319.89 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity231.21 m³·mol⁻¹ChemAxon
Polarizability93.48 ųChemAxon
Number of Rings5ChemAxon
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, Positivesplash10-003s-0443501970-ce5fcc81a96260df2d0dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-1292402210-3dac42bdb65a323e3d82Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06v4-5696103350-8f5ac362517c825bbf00Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01po-1349810680-7d60fce14b820038d03eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-5744902570-6e9aef5825a4553670d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06r6-9756401110-cbc974a6e52b97ca618aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-0511931270-c10b3fcea9ea7fecbad0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-0690804000-5b3452a40e6dc0064299Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-2910100010-49af71e7fd179b7b4f86Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ox-0705510290-d33106b24ed3c16abb15Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0api-1003910130-19c1389c4d74c93b51c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-1073900120-af1c85be7e546c5e800eSpectrum
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 IDHMDB0034055
FooDB IDFDB012301
Phenol Explorer IDNot Available
KNApSAcK IDC00051457
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID168926
PubChem Compound ID131751516
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