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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-04-06 16:22:16 UTC
Update Date2021-09-14 15:45:18 UTC
HMDB IDHMDB0012281
Secondary Accession Numbers
  • HMDB12281
Metabolite Identification
Common NamePortulacaxanthin II
DescriptionPortulacaxanthin II is involved in betaxanthin biosynthesis (via dopaxanthin) pathway. This pathway demonstrates the formation of betaxanthins such as portulacaxanthin II and dopaxanthin by means of non-enzymatic condensation from the amino acids L-tyrosine and L-DOPA, respectively. Tyrosinases have been described as capable to use those betaxanthins [ GandiaHerr05a ] as substrates for further metabolization.
Structure
Data?1582753037
Synonyms
ValueSource
Tyrosine-betaxanthinHMDB
(4E)-4-[(2E)-2-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylateGenerator
Chemical FormulaC18H18N2O7
Average Molecular Weight374.3447
Monoisotopic Molecular Weight374.11140094
IUPAC Name(4E)-4-[(2E)-2-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
Traditional Name(4E)-4-[(2E)-2-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(CC1=CC=C(O)C=C1)\N=C\C=C1/CC(NC(=C1)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b11-5-,19-6+
InChI KeyMBFJCQLVRQZZOV-KRDOMJLVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentTyrosine and derivatives
Alternative Parents
Substituents
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • 3-phenylpropanoic-acid
  • Alpha-amino acid
  • Amphetamine or derivatives
  • Tricarboxylic acid or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Tetrahydropyridine
  • Monocyclic benzene moiety
  • Hydropyridine
  • Benzenoid
  • Amino acid
  • Shiff base
  • Aldimine
  • Carboxylic acid
  • Secondary aliphatic amine
  • Enamine
  • Azacycle
  • Secondary amine
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxide
  • Organic oxygen compound
  • Imine
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Physical Properties
StateSolid
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 Solubility0.079 g/LALOGPS
logP1.75ALOGPS
logP-0.22ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)1.63ChemAxon
pKa (Strongest Basic)8.39ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area156.52 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity94.91 m³·mol⁻¹ChemAxon
Polarizability35.74 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+184.13330932474
DeepCCS[M-H]-181.77530932474
DeepCCS[M-2H]-215.88430932474
DeepCCS[M+Na]+191.33230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Portulacaxanthin IIOC(=O)C(CC1=CC=C(O)C=C1)\N=C\C=C1/CC(NC(=C1)C(O)=O)C(O)=O5330.2Standard polar33892256
Portulacaxanthin IIOC(=O)C(CC1=CC=C(O)C=C1)\N=C\C=C1/CC(NC(=C1)C(O)=O)C(O)=O2287.4Standard non polar33892256
Portulacaxanthin IIOC(=O)C(CC1=CC=C(O)C=C1)\N=C\C=C1/CC(NC(=C1)C(O)=O)C(O)=O3974.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Portulacaxanthin II,1TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)/N=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C13613.3Semi standard non polar33892256
Portulacaxanthin II,1TMS,isomer #2C[Si](C)(C)OC1=CC=C(CC(/N=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(=O)O)C=C13663.5Semi standard non polar33892256
Portulacaxanthin II,1TMS,isomer #3C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O)CC(C(=O)O)N13576.6Semi standard non polar33892256
Portulacaxanthin II,1TMS,isomer #4C[Si](C)(C)OC(=O)C1C/C(=C\C=N\C(CC2=CC=C(O)C=C2)C(=O)O)C=C(C(=O)O)N13585.6Semi standard non polar33892256
Portulacaxanthin II,1TMS,isomer #5C[Si](C)(C)N1C(C(=O)O)=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O)CC1C(=O)O3563.2Semi standard non polar33892256
Portulacaxanthin II,2TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)/N=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C13549.5Semi standard non polar33892256
Portulacaxanthin II,2TMS,isomer #10C[Si](C)(C)OC(=O)C1C/C(=C\C=N\C(CC2=CC=C(O)C=C2)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C3477.8Semi standard non polar33892256
Portulacaxanthin II,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CC(C(=O)O)N13463.7Semi standard non polar33892256
Portulacaxanthin II,2TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)/N=C/C=C1/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C13465.1Semi standard non polar33892256
Portulacaxanthin II,2TMS,isomer #4C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)/N=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C13475.7Semi standard non polar33892256
Portulacaxanthin II,2TMS,isomer #5C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CC(C(=O)O)N13509.8Semi standard non polar33892256
Portulacaxanthin II,2TMS,isomer #6C[Si](C)(C)OC(=O)C1C/C(=C\C=N\C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)C=C(C(=O)O)N13529.5Semi standard non polar33892256
Portulacaxanthin II,2TMS,isomer #7C[Si](C)(C)OC1=CC=C(CC(/N=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(=O)O)C=C13554.7Semi standard non polar33892256
Portulacaxanthin II,2TMS,isomer #8C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O)CC(C(=O)O[Si](C)(C)C)N13453.5Semi standard non polar33892256
Portulacaxanthin II,2TMS,isomer #9C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O)CC(C(=O)O)N1[Si](C)(C)C3475.6Semi standard non polar33892256
Portulacaxanthin II,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CC(C(=O)O)N13448.6Semi standard non polar33892256
Portulacaxanthin II,3TMS,isomer #10C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C3395.1Semi standard non polar33892256
Portulacaxanthin II,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)/N=C/C=C1/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C13463.0Semi standard non polar33892256
Portulacaxanthin II,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)/N=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C13477.2Semi standard non polar33892256
Portulacaxanthin II,3TMS,isomer #4C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N13380.7Semi standard non polar33892256
Portulacaxanthin II,3TMS,isomer #5C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CC(C(=O)O)N1[Si](C)(C)C3396.5Semi standard non polar33892256
Portulacaxanthin II,3TMS,isomer #6C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)/N=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C13397.4Semi standard non polar33892256
Portulacaxanthin II,3TMS,isomer #7C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CC(C(=O)O[Si](C)(C)C)N13443.6Semi standard non polar33892256
Portulacaxanthin II,3TMS,isomer #8C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CC(C(=O)O)N1[Si](C)(C)C3478.0Semi standard non polar33892256
Portulacaxanthin II,3TMS,isomer #9C[Si](C)(C)OC(=O)C1C/C(=C\C=N\C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C3481.9Semi standard non polar33892256
Portulacaxanthin II,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N13408.1Semi standard non polar33892256
Portulacaxanthin II,4TMS,isomer #2C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CC(C(=O)O)N1[Si](C)(C)C3399.3Semi standard non polar33892256
Portulacaxanthin II,4TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)/N=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C13407.2Semi standard non polar33892256
Portulacaxanthin II,4TMS,isomer #4C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C3329.2Semi standard non polar33892256
Portulacaxanthin II,4TMS,isomer #5C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C3415.9Semi standard non polar33892256
Portulacaxanthin II,5TMS,isomer #1C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C3375.0Semi standard non polar33892256
Portulacaxanthin II,5TMS,isomer #1C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C2825.5Standard non polar33892256
Portulacaxanthin II,5TMS,isomer #1C[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C3881.1Standard polar33892256
Portulacaxanthin II,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)/N=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C13851.2Semi standard non polar33892256
Portulacaxanthin II,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(CC(/N=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(=O)O)C=C13896.0Semi standard non polar33892256
Portulacaxanthin II,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O)CC(C(=O)O)N13804.6Semi standard non polar33892256
Portulacaxanthin II,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=N\C(CC2=CC=C(O)C=C2)C(=O)O)C=C(C(=O)O)N13816.5Semi standard non polar33892256
Portulacaxanthin II,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)N1C(C(=O)O)=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O)CC1C(=O)O3842.7Semi standard non polar33892256
Portulacaxanthin II,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)/N=C/C=C1/C=C(C(=O)O)NC(C(=O)O)C14026.9Semi standard non polar33892256
Portulacaxanthin II,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=N\C(CC2=CC=C(O)C=C2)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C3954.8Semi standard non polar33892256
Portulacaxanthin II,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N13910.0Semi standard non polar33892256
Portulacaxanthin II,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)/N=C/C=C1/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C13919.4Semi standard non polar33892256
Portulacaxanthin II,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)/N=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C13959.5Semi standard non polar33892256
Portulacaxanthin II,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)CC(C(=O)O)N13987.7Semi standard non polar33892256
Portulacaxanthin II,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=N\C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)C=C(C(=O)O)N13987.9Semi standard non polar33892256
Portulacaxanthin II,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(CC(/N=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(=O)O)C=C14031.8Semi standard non polar33892256
Portulacaxanthin II,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N13884.7Semi standard non polar33892256
Portulacaxanthin II,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O)CC(C(=O)O)N1[Si](C)(C)C(C)(C)C3958.0Semi standard non polar33892256
Portulacaxanthin II,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N14133.9Semi standard non polar33892256
Portulacaxanthin II,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C4075.1Semi standard non polar33892256
Portulacaxanthin II,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)/N=C/C=C1/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C14133.5Semi standard non polar33892256
Portulacaxanthin II,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)/N=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C14194.3Semi standard non polar33892256
Portulacaxanthin II,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N14004.5Semi standard non polar33892256
Portulacaxanthin II,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N1[Si](C)(C)C(C)(C)C4101.1Semi standard non polar33892256
Portulacaxanthin II,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)/N=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C14102.0Semi standard non polar33892256
Portulacaxanthin II,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N14108.8Semi standard non polar33892256
Portulacaxanthin II,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)CC(C(=O)O)N1[Si](C)(C)C(C)(C)C4177.8Semi standard non polar33892256
Portulacaxanthin II,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=N\C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C4173.0Semi standard non polar33892256
Portulacaxanthin II,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N14260.4Semi standard non polar33892256
Portulacaxanthin II,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N1[Si](C)(C)C(C)(C)C4315.3Semi standard non polar33892256
Portulacaxanthin II,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)/N=C/C=C1/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C14331.3Semi standard non polar33892256
Portulacaxanthin II,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C4174.9Semi standard non polar33892256
Portulacaxanthin II,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C4300.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Portulacaxanthin II GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-2935000000-63da66d3c21c5ad9bee62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Portulacaxanthin II GC-MS (4 TMS) - 70eV, Positivesplash10-0002-7622189000-c172f7a7c11e7495a4822017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Portulacaxanthin II 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 - Portulacaxanthin II 10V, Positive-QTOFsplash10-056r-0209000000-fc4975e1e299f159766b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Portulacaxanthin II 20V, Positive-QTOFsplash10-0kc6-0924000000-889c66a4b1c0d13090e72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Portulacaxanthin II 40V, Positive-QTOFsplash10-0a4i-3900000000-96b8325f01750e55a3c52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Portulacaxanthin II 10V, Negative-QTOFsplash10-00di-0019000000-f17fcecdea5740aa6a012017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Portulacaxanthin II 20V, Negative-QTOFsplash10-0c30-0369000000-dd49d12eb56ce17055562017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Portulacaxanthin II 40V, Negative-QTOFsplash10-00si-5910000000-cfc203bb338c72db28e22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Portulacaxanthin II 10V, Positive-QTOFsplash10-004i-0009000000-86324c4b89f5c5f942c92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Portulacaxanthin II 20V, Positive-QTOFsplash10-01u0-0479000000-e868d4ee5a1d67f5fbb42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Portulacaxanthin II 40V, Positive-QTOFsplash10-0mjj-1941000000-8ea5a0b1178896c8d1a32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Portulacaxanthin II 10V, Negative-QTOFsplash10-00c0-0039000000-ecc3d799b126db5137832021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Portulacaxanthin II 20V, Negative-QTOFsplash10-00c0-0159000000-c5f05401670636b6f2fb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Portulacaxanthin II 40V, Negative-QTOFsplash10-006x-7391000000-d93e54266a51bb0129d02021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNot Available details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028912
KNApSAcK IDC00001604
Chemspider ID35032429
KEGG Compound IDNot Available
BioCyc IDCPD-8670
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available