Hmdb loader

Showing metabocard for 3-dehydroshikimate (HMDB0304122)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-24 07:21:44 UTC
Update Date2022-09-22 18:34:37 UTC
HMDB IDHMDB0304122
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-dehydroshikimate
Description3-dehydro-shikimate is a member of the class of compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 3-dehydro-shikimate is soluble (in water) and a weakly acidic compound (based on its pKa). 3-dehydro-shikimate can be found in a number of food items such as pot marjoram, salmonberry, purple laver, and lichee, which makes 3-dehydro-shikimate a potential biomarker for the consumption of these food products. 3-dehydro-shikimate may be a unique E.coli metabolite.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304122 (3-dehydroshikimate)


  Mrv1652303082006182D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 12  1  0  0  0  0
M  CHG  1   2  -1
M  END
Download

3D MOL for HMDB0304122 (3-dehydroshikimate)

HMDB0304122
     RDKit          3D
3-dehydroshikimate
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.1530    1.4238    0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676    0.3640    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -0.6737    0.8748 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1528    0.2409    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    1.2388   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    1.0675   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482    1.7564   -1.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629    0.0509    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    0.4587    1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -1.2397   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -1.5194   -1.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -1.0595    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    2.1712   -0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090   -0.0809   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    1.4513    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445   -2.0540    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692   -0.6893   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -1.0617    1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -1.8451    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12  4  1  0
  5 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
M  CHG  1   3  -1
M  END
Download

3D SDF for HMDB0304122 (3-dehydroshikimate)


  Mrv1652303082006182D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 12  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <DATABASE_ID>
HMDB0304122

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC(=CC(=O)C1O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1

> <INCHI_KEY>
SLWWJZMPHJJOPH-UHFFFAOYSA-M

> <FORMULA>
C7H7O5

> <MOLECULAR_WEIGHT>
171.129

> <EXACT_MASS>
171.029896905

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.58331268028746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylate

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.024897902666667

> <ALOGPS_LOGS>
0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.416610287824234

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.21424200757065

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2670456083440538

> <JCHEM_POLAR_SURFACE_AREA>
97.66

> <JCHEM_REFRACTIVITY>
49.0307

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304122 (3-dehydroshikimate)

HMDB0304122
     RDKit          3D
3-dehydroshikimate
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.1530    1.4238    0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676    0.3640    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -0.6737    0.8748 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1528    0.2409    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    1.2388   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    1.0675   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482    1.7564   -1.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629    0.0509    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    0.4587    1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -1.2397   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -1.5194   -1.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -1.0595    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    2.1712   -0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090   -0.0809   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    1.4513    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445   -2.0540    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692   -0.6893   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -1.0617    1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -1.8451    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12  4  1  0
  5 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
M  CHG  1   3  -1
M  END
Download

PDB for HMDB0304122 (3-dehydroshikimate)

HEADER    PROTEIN                                 08-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-20         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    4                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0304122 (3-dehydroshikimate)

COMPND    HMDB0304122
HETATM    1  O1  UNL     1       3.153   1.424   0.043  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.568   0.364   0.327  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.267  -0.674   0.875  1.00  0.00           O1-
HETATM    4  C2  UNL     1       1.153   0.241   0.075  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.462   1.239  -0.456  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.956   1.067  -0.690  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.548   1.756  -1.561  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.663   0.051   0.139  1.00  0.00           C  
HETATM    9  O4  UNL     1      -1.550   0.459   1.475  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.868  -1.240  -0.065  1.00  0.00           C  
HETATM   11  O5  UNL     1      -0.895  -1.519  -1.422  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.519  -1.060   0.442  1.00  0.00           C  
HETATM   13  H1  UNL     1       0.954   2.171  -0.711  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.709  -0.081  -0.178  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.585   1.451   1.468  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.344  -2.054   0.510  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.669  -0.689  -1.916  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.491  -1.062   1.570  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.219  -1.845   0.077  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   12
CONECT    5    6   13
CONECT    6    7    7    8
CONECT    8    9   10   14
CONECT    9   15
CONECT   10   11   12   16
CONECT   11   17
CONECT   12   18   19
END
Download

SMILES for HMDB0304122 (3-dehydroshikimate)

OC1CC(=CC(=O)C1O)C([O-])=O
Download

INCHI for HMDB0304122 (3-dehydroshikimate)

InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Dehydroshikimic acidGenerator
Chemical FormulaC7H7O5
Average Molecular Weight171.129
Monoisotopic Molecular Weight171.029896905
IUPAC Name4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylate
Traditional Name4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylate
CAS Registry NumberNot Available
SMILES
OC1CC(=CC(=O)C1O)C([O-])=O
InChI Identifier
InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1
InChI KeySLWWJZMPHJJOPH-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclohexenones
Alternative Parents
Substituents
  • Cyclohexenone
  • Secondary alcohol
  • 1,2-diol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Organic anion
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
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
logP-1.2ALOGPS
logP-1ChemAxon
logS0.27ALOGPS
pKa (Strongest Acidic)3.21ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area97.66 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.03 m³·mol⁻¹ChemAxon
Polarizability14.58 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+137.40432859911
AllCCS[M+H-H2O]+133.08632859911
AllCCS[M+Na]+142.58732859911
AllCCS[M+NH4]+141.42732859911
AllCCS[M-H]-128.17232859911
AllCCS[M+Na-2H]-129.05232859911
AllCCS[M+HCOO]-130.08332859911
DeepCCS[M+H]+132.10330932474
DeepCCS[M-H]-128.27330932474
DeepCCS[M-2H]-165.3330932474
DeepCCS[M+Na]+140.75830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.9013 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.52 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1245.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid324.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid76.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid185.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid58.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid262.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid353.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)176.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid634.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid154.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1022.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid216.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid243.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate688.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA225.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water309.0 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-dehydroshikimate,3TMS,isomer #1C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)CC(C(=O)[O-])=C11778.4Semi standard non polar33892256
3-dehydroshikimate,3TMS,isomer #1C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)CC(C(=O)[O-])=C11755.8Standard non polar33892256
3-dehydroshikimate,3TMS,isomer #1C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)CC(C(=O)[O-])=C12022.0Standard polar33892256
3-dehydroshikimate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC(C(=O)[O-])=C12497.0Semi standard non polar33892256
3-dehydroshikimate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC(C(=O)[O-])=C12379.4Standard non polar33892256
3-dehydroshikimate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC(C(=O)[O-])=C12317.5Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-dehydroshikimate 10V, Negative-QTOFsplash10-0uk9-0900000000-db9503ae5c1cea01876a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-dehydroshikimate 20V, Negative-QTOFsplash10-0kdi-0900000000-9ff3c52952521fe5bbaa2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-dehydroshikimate 40V, Negative-QTOFsplash10-056s-9700000000-c8c4a4ce8fc92084e3f52019-02-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030416
KNApSAcK IDNot Available
Chemspider ID21231994
KEGG Compound IDNot Available
BioCyc IDNot Available
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