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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:10 UTC
Update Date2021-09-14 15:39:05 UTC
HMDB IDHMDB0032322
Secondary Accession Numbers
  • HMDB32322
Metabolite Identification
Common NameLeucopelargonidin
DescriptionLeucopelargonidin (CAS: 520-17-2) is a colourless chemical compound belonging to the family of leucoanthocyanidins. Leucoanthocyanidins are flavonoids consisting of a flavan (3,4-dihydro-2-phenyl-2H-1-benzopyran) moiety that carries two hydroxy groups at the C3- and C4-positions. Leucopelargonidin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Leucopelargonidin can be found in a number of food items such as narrowleaf cattail, pepper (C. pubescens), macadamia nut (M. tetraphylla), and abiyuch, which makes leucopelargonidin a potential biomarker for the consumption of these food products (FooDB). Leucopelargonidin can also be found in Albizia lebbeck (East Indian walnut), in the fruit of Anacardium occidentale (cashew), in the fruit of Areca catechu (Areca nut), in the fruit of Hydnocarpus wightiana (Hindi Chaulmoogra), in the rhizome of Rumex hymenosepalus (Arizona dock), in Zea Mays (corn), and in Ziziphus jujuba (Chinese date) (Wikipedia ).
Structure
Data?1588363428
Synonyms
ValueSource
(+)-LeucopelargonidinChEBI
(2R,3S,4S)-3,4-LeucopelargonidinChEBI
3,4-cis-LeucopelargonidineHMDB
(2R,3S,4S)-LeucopelargonidinHMDB
3,4,4',5,7-FlavanpentolHMDB
GoratensidinHMDB
LeucopelargonidineHMDB
LeucopelargonidolHMDB
LeucopelargonidinHMDB
Chemical FormulaC15H14O6
Average Molecular Weight290.2681
Monoisotopic Molecular Weight290.07903818
IUPAC Name(2R,3S,4S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol
Traditional Namecis-3,4-leucopelargonidin
CAS Registry Number98919-66-5
SMILES
O[C@H]1[C@@H](O)C2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1
InChI KeyFSVMLWOLZHGCQX-SOUVJXGZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as leucoanthocyanidins. These are flavonoids consisting of a flavan (3,4-dihydro-2-phenyl-2H-1-benzopyran) moiety that carries two hydroxy groups at the C3- and C4-positions.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentLeucoanthocyanidins
Alternative Parents
Substituents
  • Leucoanthocyanidin-skeleton
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 4-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • 1,2-diol
  • Secondary alcohol
  • Organoheterocyclic compound
  • Ether
  • Polyol
  • Oxacycle
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

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 Solubility1.84 g/LALOGPS
logP10(0.62) g/LALOGPS
logP10(1.18) g/LChemAxon
logS10(-2.2) g/LALOGPS
pKa (Strongest Acidic)9.08ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity73.23 m³·mol⁻¹ChemAxon
Polarizability28.69 ųChemAxon
Number of Rings3ChemAxon
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]+168.54931661259
DarkChem[M-H]-170.25431661259
DeepCCS[M+H]+171.22630932474
DeepCCS[M-H]-168.86830932474
DeepCCS[M-2H]-203.13830932474
DeepCCS[M+Na]+178.12230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LeucopelargonidinO[C@H]1[C@@H](O)C2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C=C14398.9Standard polar33892256
LeucopelargonidinO[C@H]1[C@@H](O)C2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C=C13056.9Standard non polar33892256
LeucopelargonidinO[C@H]1[C@@H](O)C2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C=C13040.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Leucopelargonidin,1TMS,isomer #1C[Si](C)(C)O[C@H]1[C@@H](O)C2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C=C12908.9Semi standard non polar33892256
Leucopelargonidin,1TMS,isomer #2C[Si](C)(C)O[C@H]1C2=C(O)C=C(O)C=C2O[C@H](C2=CC=C(O)C=C2)[C@H]1O2943.0Semi standard non polar33892256
Leucopelargonidin,1TMS,isomer #3C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](O)[C@H](O)[C@@H](C1=CC=C(O)C=C1)O22977.2Semi standard non polar33892256
Leucopelargonidin,1TMS,isomer #4C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C=C1)[C@@H](O)[C@H]2O3006.6Semi standard non polar33892256
Leucopelargonidin,1TMS,isomer #5C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3[C@H](O)[C@@H]2O)C=C12990.7Semi standard non polar33892256
Leucopelargonidin,2TMS,isomer #1C[Si](C)(C)O[C@H]1C2=C(O)C=C(O)C=C2O[C@H](C2=CC=C(O)C=C2)[C@H]1O[Si](C)(C)C2905.9Semi standard non polar33892256
Leucopelargonidin,2TMS,isomer #10C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3[C@H](O)[C@@H]2O)C=C12900.6Semi standard non polar33892256
Leucopelargonidin,2TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O)C=C1)O22885.7Semi standard non polar33892256
Leucopelargonidin,2TMS,isomer #3C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C=C1)[C@@H](O[Si](C)(C)C)[C@H]2O2837.8Semi standard non polar33892256
Leucopelargonidin,2TMS,isomer #4C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3[C@H](O)[C@@H]2O[Si](C)(C)C)C=C12785.3Semi standard non polar33892256
Leucopelargonidin,2TMS,isomer #5C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](C1=CC=C(O)C=C1)O22900.0Semi standard non polar33892256
Leucopelargonidin,2TMS,isomer #6C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C=C1)[C@@H](O)[C@H]2O[Si](C)(C)C2848.5Semi standard non polar33892256
Leucopelargonidin,2TMS,isomer #7C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3[C@H](O[Si](C)(C)C)[C@@H]2O)C=C12804.7Semi standard non polar33892256
Leucopelargonidin,2TMS,isomer #8C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](O)[C@H](O)[C@@H](C1=CC=C(O)C=C1)O22928.0Semi standard non polar33892256
Leucopelargonidin,2TMS,isomer #9C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](O)[C@@H]2O)C=C12887.1Semi standard non polar33892256
Leucopelargonidin,3TMS,isomer #1C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O)C=C1)O22847.9Semi standard non polar33892256
Leucopelargonidin,3TMS,isomer #10C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3[C@H](O)[C@@H]2O)C=C12840.5Semi standard non polar33892256
Leucopelargonidin,3TMS,isomer #2C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C=C1)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C2746.0Semi standard non polar33892256
Leucopelargonidin,3TMS,isomer #3C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C12714.6Semi standard non polar33892256
Leucopelargonidin,3TMS,isomer #4C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O)C=C1)O22786.7Semi standard non polar33892256
Leucopelargonidin,3TMS,isomer #5C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](O)[C@@H]2O[Si](C)(C)C)C=C12769.1Semi standard non polar33892256
Leucopelargonidin,3TMS,isomer #6C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3[C@H](O)[C@@H]2O[Si](C)(C)C)C=C12737.2Semi standard non polar33892256
Leucopelargonidin,3TMS,isomer #7C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](C1=CC=C(O)C=C1)O22788.1Semi standard non polar33892256
Leucopelargonidin,3TMS,isomer #8C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](O[Si](C)(C)C)[C@@H]2O)C=C12782.8Semi standard non polar33892256
Leucopelargonidin,3TMS,isomer #9C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3[C@H](O[Si](C)(C)C)[C@@H]2O)C=C12768.0Semi standard non polar33892256
Leucopelargonidin,4TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O)C=C1)O22740.0Semi standard non polar33892256
Leucopelargonidin,4TMS,isomer #2C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C12743.9Semi standard non polar33892256
Leucopelargonidin,4TMS,isomer #3C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C12777.4Semi standard non polar33892256
Leucopelargonidin,4TMS,isomer #4C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3[C@H](O)[C@@H]2O[Si](C)(C)C)C=C12786.4Semi standard non polar33892256
Leucopelargonidin,4TMS,isomer #5C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3[C@H](O[Si](C)(C)C)[C@@H]2O)C=C12813.4Semi standard non polar33892256
Leucopelargonidin,5TMS,isomer #1C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C12826.8Semi standard non polar33892256
Leucopelargonidin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)C2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C=C13216.5Semi standard non polar33892256
Leucopelargonidin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H]1C2=C(O)C=C(O)C=C2O[C@H](C2=CC=C(O)C=C2)[C@H]1O3217.8Semi standard non polar33892256
Leucopelargonidin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](O)[C@H](O)[C@@H](C1=CC=C(O)C=C1)O23261.0Semi standard non polar33892256
Leucopelargonidin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C=C1)[C@@H](O)[C@H]2O3280.1Semi standard non polar33892256
Leucopelargonidin,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3[C@H](O)[C@@H]2O)C=C13267.2Semi standard non polar33892256
Leucopelargonidin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1C2=C(O)C=C(O)C=C2O[C@H](C2=CC=C(O)C=C2)[C@H]1O[Si](C)(C)C(C)(C)C3327.3Semi standard non polar33892256
Leucopelargonidin,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3[C@H](O)[C@@H]2O)C=C13463.9Semi standard non polar33892256
Leucopelargonidin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC=C(O)C=C1)O23421.8Semi standard non polar33892256
Leucopelargonidin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C=C1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O3352.3Semi standard non polar33892256
Leucopelargonidin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C13346.1Semi standard non polar33892256
Leucopelargonidin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C1=CC=C(O)C=C1)O23394.0Semi standard non polar33892256
Leucopelargonidin,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C=C1)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C3330.6Semi standard non polar33892256
Leucopelargonidin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C13325.4Semi standard non polar33892256
Leucopelargonidin,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)[C@H](O)[C@H](O)[C@@H](C1=CC=C(O)C=C1)O23434.8Semi standard non polar33892256
Leucopelargonidin,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3[C@H](O)[C@@H]2O)C=C13441.7Semi standard non polar33892256
Leucopelargonidin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC=C(O)C=C1)O23472.2Semi standard non polar33892256
Leucopelargonidin,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3[C@H](O)[C@@H]2O)C=C13651.4Semi standard non polar33892256
Leucopelargonidin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C=C1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C3423.7Semi standard non polar33892256
Leucopelargonidin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C13391.7Semi standard non polar33892256
Leucopelargonidin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC=C(O)C=C1)O23508.6Semi standard non polar33892256
Leucopelargonidin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C13529.9Semi standard non polar33892256
Leucopelargonidin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C13528.1Semi standard non polar33892256
Leucopelargonidin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C1=CC=C(O)C=C1)O23498.1Semi standard non polar33892256
Leucopelargonidin,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C13505.8Semi standard non polar33892256
Leucopelargonidin,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C13533.0Semi standard non polar33892256
Leucopelargonidin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC=C(O)C=C1)O23612.4Semi standard non polar33892256
Leucopelargonidin,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C13629.1Semi standard non polar33892256
Leucopelargonidin,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C13653.8Semi standard non polar33892256
Leucopelargonidin,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C13742.2Semi standard non polar33892256
Leucopelargonidin,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C13723.2Semi standard non polar33892256
Leucopelargonidin,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C13851.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Leucopelargonidin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0970000000-3e60660dfaca3137796c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leucopelargonidin GC-MS (5 TMS) - 70eV, Positivesplash10-000i-2100069000-3ce0116528533bd0d1712017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leucopelargonidin 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 - Leucopelargonidin 10V, Positive-QTOFsplash10-0006-0190000000-8b627d02db62b9f1f86c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucopelargonidin 20V, Positive-QTOFsplash10-0abc-0950000000-2b74806e03f640f7e7962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucopelargonidin 40V, Positive-QTOFsplash10-05g0-4900000000-59f4d5454c4db4612e0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucopelargonidin 10V, Negative-QTOFsplash10-000i-0290000000-6d8231aab24727e61b962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucopelargonidin 20V, Negative-QTOFsplash10-0079-1970000000-922a65848e2bfc3f14812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucopelargonidin 40V, Negative-QTOFsplash10-0a6u-5910000000-09cf6f8f89aea7db38a82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucopelargonidin 10V, Negative-QTOFsplash10-000i-0090000000-2d980c515d025d58a6fa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucopelargonidin 20V, Negative-QTOFsplash10-004i-0920000000-c778de7956c2638ac4b92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucopelargonidin 40V, Negative-QTOFsplash10-0fvu-3910000000-a7264b9a10375865f13c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucopelargonidin 10V, Positive-QTOFsplash10-0006-0090000000-4a887fee01b47595208a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucopelargonidin 20V, Positive-QTOFsplash10-052r-0910000000-788fd5f61f426f40a4622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucopelargonidin 40V, Positive-QTOFsplash10-0a4i-3900000000-181b5d47afc5e25b536c2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB009572
KNApSAcK IDC00020638
Chemspider ID389080
KEGG Compound IDC03648
BioCyc IDLEUCOPELARGONIDIN-CMPD
BiGG IDNot Available
Wikipedia LinkLeucopelargonidin
METLIN IDNot Available
PubChem Compound440073
PDB IDNot Available
ChEBI ID17343
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 ReferencesNot Available