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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:46:29 UTC
Update Date2022-03-07 02:53:57 UTC
HMDB IDHMDB0033999
Secondary Accession Numbers
  • HMDB33999
Metabolite Identification
Common NameDattelic acid
DescriptionDattelic acid, also known as dattelate or dactylifric acid, belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Dattelic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Dattelic acid.
Structure
Data?1563862493
Synonyms
ValueSource
5-Caffeoylshikimic acidChEBI
5-CaffeoylshikimateGenerator
DattelateGenerator
Dactylifric acidHMDB
5-O-CaffeoylshikimateHMDB
5-O-Caffeoylshikimic acidHMDB
CaffeoylshikimateHMDB
Caffeoylshikimic acidHMDB
trans-5-O-Caffeoylshikimic acidHMDB
trans-Caffeic acid 5-O-shikimateHMDB
5-[(e)-Caffeoyl]shikimateHMDB
Dattelic acidHMDB
Chemical FormulaC16H16O8
Average Molecular Weight336.296
Monoisotopic Molecular Weight336.084517475
IUPAC Name(3R,4R,5R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid
Traditional Name5-O-caffeoylshikimic acid
CAS Registry Number73263-62-4
SMILES
O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O
InChI Identifier
InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1
InChI KeyQMPHZIPNNJOWQI-GDDAOPKQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentCoumaric acids and derivatives
Alternative Parents
Substituents
  • Coumaric acid or derivatives
  • Cinnamic acid ester
  • Catechol
  • Styrene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Phenol
  • Cyclitol or derivatives
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • 1,2-diol
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point300 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility59060 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.01 g/LALOGPS
logP1.17ALOGPS
logP0.79ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.94ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area144.52 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity82.49 m³·mol⁻¹ChemAxon
Polarizability32.33 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+176.34430932474
DeepCCS[M-H]-173.98630932474
DeepCCS[M-2H]-207.59130932474
DeepCCS[M+Na]+182.68330932474
AllCCS[M+H]+177.932859911
AllCCS[M+H-H2O]+174.832859911
AllCCS[M+NH4]+180.732859911
AllCCS[M+Na]+181.632859911
AllCCS[M-H]-174.832859911
AllCCS[M+Na-2H]-174.732859911
AllCCS[M+HCOO]-174.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dattelic acidO[C@@H]1C=C(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O5726.4Standard polar33892256
Dattelic acidO[C@@H]1C=C(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O3149.6Standard non polar33892256
Dattelic acidO[C@@H]1C=C(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O3353.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dattelic acid,1TMS,isomer #1C[Si](C)(C)O[C@@H]1C=C(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H]1O3249.5Semi standard non polar33892256
Dattelic acid,1TMS,isomer #2C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O)=CC=C1O3204.7Semi standard non polar33892256
Dattelic acid,1TMS,isomer #3C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O)C=C1O3211.7Semi standard non polar33892256
Dattelic acid,1TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@H](O)C=C(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C13220.2Semi standard non polar33892256
Dattelic acid,1TMS,isomer #5C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C13205.5Semi standard non polar33892256
Dattelic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C13111.8Semi standard non polar33892256
Dattelic acid,2TMS,isomer #10C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C13100.3Semi standard non polar33892256
Dattelic acid,2TMS,isomer #2C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1O3155.2Semi standard non polar33892256
Dattelic acid,2TMS,isomer #3C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O3151.1Semi standard non polar33892256
Dattelic acid,2TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C=C(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C13208.4Semi standard non polar33892256
Dattelic acid,2TMS,isomer #5C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C13095.7Semi standard non polar33892256
Dattelic acid,2TMS,isomer #6C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O3116.1Semi standard non polar33892256
Dattelic acid,2TMS,isomer #7C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O)C=C1O[Si](C)(C)C3177.7Semi standard non polar33892256
Dattelic acid,2TMS,isomer #8C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C13087.6Semi standard non polar33892256
Dattelic acid,2TMS,isomer #9C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1O3120.6Semi standard non polar33892256
Dattelic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C13069.1Semi standard non polar33892256
Dattelic acid,3TMS,isomer #10C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C13048.0Semi standard non polar33892256
Dattelic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C13063.0Semi standard non polar33892256
Dattelic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C13081.9Semi standard non polar33892256
Dattelic acid,3TMS,isomer #4C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O3121.6Semi standard non polar33892256
Dattelic acid,3TMS,isomer #5C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C3156.0Semi standard non polar33892256
Dattelic acid,3TMS,isomer #6C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O3116.3Semi standard non polar33892256
Dattelic acid,3TMS,isomer #7C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C13067.0Semi standard non polar33892256
Dattelic acid,3TMS,isomer #8C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C13073.3Semi standard non polar33892256
Dattelic acid,3TMS,isomer #9C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3135.1Semi standard non polar33892256
Dattelic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C13093.0Semi standard non polar33892256
Dattelic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C13105.1Semi standard non polar33892256
Dattelic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C13118.6Semi standard non polar33892256
Dattelic acid,4TMS,isomer #4C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3169.8Semi standard non polar33892256
Dattelic acid,4TMS,isomer #5C[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C13119.8Semi standard non polar33892256
Dattelic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C13164.4Semi standard non polar33892256
Dattelic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1C=C(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H]1O3498.6Semi standard non polar33892256
Dattelic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O)=CC=C1O3480.4Semi standard non polar33892256
Dattelic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O)C=C1O3486.2Semi standard non polar33892256
Dattelic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C=C(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C13472.3Semi standard non polar33892256
Dattelic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C13482.7Semi standard non polar33892256
Dattelic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C13594.9Semi standard non polar33892256
Dattelic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C13581.4Semi standard non polar33892256
Dattelic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O3692.0Semi standard non polar33892256
Dattelic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O3688.6Semi standard non polar33892256
Dattelic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C13683.1Semi standard non polar33892256
Dattelic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C13627.5Semi standard non polar33892256
Dattelic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O3660.1Semi standard non polar33892256
Dattelic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C3683.0Semi standard non polar33892256
Dattelic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C13615.1Semi standard non polar33892256
Dattelic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O3663.6Semi standard non polar33892256
Dattelic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C13783.2Semi standard non polar33892256
Dattelic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C13812.5Semi standard non polar33892256
Dattelic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C13833.2Semi standard non polar33892256
Dattelic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C13838.4Semi standard non polar33892256
Dattelic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O3896.8Semi standard non polar33892256
Dattelic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C3902.3Semi standard non polar33892256
Dattelic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O3892.4Semi standard non polar33892256
Dattelic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C13819.6Semi standard non polar33892256
Dattelic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C13818.9Semi standard non polar33892256
Dattelic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3882.7Semi standard non polar33892256
Dattelic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C14046.0Semi standard non polar33892256
Dattelic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C14048.5Semi standard non polar33892256
Dattelic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C14041.6Semi standard non polar33892256
Dattelic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4100.9Semi standard non polar33892256
Dattelic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C1=C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C14025.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dattelic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Dattelic acid NA , positive-QTOFsplash10-03dr-0900000000-027d1582ffcfcbcc8a662020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dattelic acid NA , positive-QTOFsplash10-03di-0900000000-7d436c53d76aac0087352020-07-21HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dattelic acid 10V, Negative-QTOFsplash10-014r-0359000000-a6e04662b2dd608e99a32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dattelic acid 20V, Negative-QTOFsplash10-002r-0921000000-d01231ac2163cb94472a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dattelic acid 40V, Negative-QTOFsplash10-000i-1910000000-84945d7f7dc8798c6fa22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dattelic acid 10V, Positive-QTOFsplash10-03y0-0907000000-95d3be88a395a4fa7c312021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dattelic acid 20V, Positive-QTOFsplash10-03dr-0933000000-09eaf74af70551c0fd062021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dattelic acid 40V, Positive-QTOFsplash10-03dr-0900000000-6fa17ca3359a11a2eb392021-09-24Wishart 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 IDFDB012233
KNApSAcK IDC00002720
Chemspider ID4445076
KEGG Compound IDC10434
BioCyc IDCAFFEOYLSHIKIMATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5281762
PDB IDNot Available
ChEBI ID2106
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1839711
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.. .