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Showing metabocard for Diatretin 2 (HMDB0031004)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:22 UTC
Update Date2023-02-21 17:19:50 UTC
HMDB IDHMDB0031004
Secondary Accession Numbers
  • HMDB31004
Metabolite Identification
Common NameDiatretin 2
DescriptionDiatretin 2 belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a significant number of articles have been published on Diatretin 2.
Structure
Data?1676999990
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031004 (Diatretin 2)


  Mrv0541 05061305392D          

 11 10  0  0  0  0            999 V2000
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   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
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  3  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  3  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
M  END
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3D MOL for HMDB0031004 (Diatretin 2)

HMDB0031004
     RDKit          3D
Diatretin 2
 14 13  0  0  0  0  0  0  0  0999 V2000
    6.6151   -1.0508    0.7943 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814   -0.9450    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897   -0.7918    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -0.6443    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -0.4673   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -0.3156   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824   -0.1225   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099    0.5949    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431    0.7935    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8670    1.4860    1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149    0.2459   -0.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944   -0.5636   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    1.0255    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451    0.7551   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
  8 13  1  0
 11 14  1  0
M  END
Download

3D SDF for HMDB0031004 (Diatretin 2)


  Mrv0541 05061305392D          

 11 10  0  0  0  0            999 V2000
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   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
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  3  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  3  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031004

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)\C=C\C#CC#CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C8H3NO2/c9-7-5-3-1-2-4-6-8(10)11/h4,6H,(H,10,11)/b6-4+

> <INCHI_KEY>
DMGKNZBGIHCAMP-GQCTYLIASA-N

> <FORMULA>
C8H3NO2

> <MOLECULAR_WEIGHT>
145.1149

> <EXACT_MASS>
145.016378345

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.174642546320761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-7-cyanohept-2-en-4,6-diynoic acid

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.2835784089999998

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.196448962120338

> <JCHEM_POLAR_SURFACE_AREA>
61.09

> <JCHEM_REFRACTIVITY>
40.7882

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-7-cyanohept-2-en-4,6-diynoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031004 (Diatretin 2)

HMDB0031004
     RDKit          3D
Diatretin 2
 14 13  0  0  0  0  0  0  0  0999 V2000
    6.6151   -1.0508    0.7943 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814   -0.9450    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897   -0.7918    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -0.6443    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -0.4673   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -0.3156   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824   -0.1225   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099    0.5949    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431    0.7935    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8670    1.4860    1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149    0.2459   -0.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944   -0.5636   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    1.0255    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451    0.7551   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
  8 13  1  0
 11 14  1  0
M  END
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PDB for HMDB0031004 (Diatretin 2)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.390   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.160   8.002   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10   11                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0031004 (Diatretin 2)

COMPND    HMDB0031004
HETATM    1  N1  UNL     1       6.615  -1.051   0.794  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.481  -0.945   0.588  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.090  -0.792   0.335  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.904  -0.644   0.123  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.519  -0.467  -0.101  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.331  -0.316  -0.273  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.082  -0.122  -0.458  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.810   0.595   0.388  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.243   0.794   0.206  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.867   1.486   1.049  1.00  0.00           O  
HETATM   11  O2  UNL     1      -3.915   0.246  -0.855  1.00  0.00           O  
HETATM   12  H1  UNL     1      -1.594  -0.564  -1.302  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.284   1.026   1.222  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.145   0.755  -1.715  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4    4
CONECT    4    5
CONECT    5    6    6    6
CONECT    6    7
CONECT    7    8    8   12
CONECT    8    9   13
CONECT    9   10   10   11
CONECT   11   14
END
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SMILES for HMDB0031004 (Diatretin 2)

OC(=O)\C=C\C#CC#CC#N
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INCHI for HMDB0031004 (Diatretin 2)

InChI=1S/C8H3NO2/c9-7-5-3-1-2-4-6-8(10)11/h4,6H,(H,10,11)/b6-4+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
7-cyano-(e)-2-Heptene-4,6-diynoic acidHMDB
7-cyano-2-Heptene-4,6-diynoic acidHMDB
7-cyano-trans-2-Heptene-4,6-diynoic acidHMDB
Diatretyne 2HMDB
Diatretyne IIHMDB
DiatretynnitrilHMDB
Nudic acid bHMDB
(2E)-7-Cyanohept-2-en-4,6-diynoateGenerator
Chemical FormulaC8H3NO2
Average Molecular Weight145.1149
Monoisotopic Molecular Weight145.016378345
IUPAC Name(2E)-7-cyanohept-2-en-4,6-diynoic acid
Traditional Name(2E)-7-cyanohept-2-en-4,6-diynoic acid
CAS Registry Number463-15-0
SMILES
OC(=O)\C=C\C#CC#CC#N
InChI Identifier
InChI=1S/C8H3NO2/c9-7-5-3-1-2-4-6-8(10)11/h4,6H,(H,10,11)/b6-4+
InChI KeyDMGKNZBGIHCAMP-GQCTYLIASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Amino fatty acid
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carbonitrile
  • Nitrile
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point179 - 180 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility44210 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP1.32ALOGPS
logP1.28ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)2.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area61.09 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity40.79 m³·mol⁻¹ChemAxon
Polarizability14.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.21131661259
DarkChem[M-H]-133.77131661259
DeepCCS[M+H]+122.31330932474
DeepCCS[M-H]-119.83630932474
DeepCCS[M-2H]-156.38530932474
DeepCCS[M+Na]+131.14430932474
AllCCS[M+H]+128.432859911
AllCCS[M+H-H2O]+124.332859911
AllCCS[M+NH4]+132.332859911
AllCCS[M+Na]+133.532859911
AllCCS[M-H]-126.032859911
AllCCS[M+Na-2H]-127.532859911
AllCCS[M+HCOO]-129.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.17 minutes32390414
Predicted by Siyang on May 30, 202213.4408 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.83 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid95.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1670.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid485.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid167.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid348.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid186.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid500.2 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 Acid589.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)558.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1071.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid347.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1211.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid323.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid315.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate760.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA461.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water226.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Diatretin 2OC(=O)\C=C\C#CC#CC#N2484.4Standard polar33892256
Diatretin 2OC(=O)\C=C\C#CC#CC#N1424.4Standard non polar33892256
Diatretin 2OC(=O)\C=C\C#CC#CC#N1536.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Diatretin 2,1TMS,isomer #1C[Si](C)(C)OC(=O)/C=C/C#CC#CC#N1729.5Semi standard non polar33892256
Diatretin 2,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C/C#CC#CC#N1959.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Diatretin 2 GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6t-6900000000-be947ad62403c675f0152017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diatretin 2 GC-MS (1 TMS) - 70eV, Positivesplash10-0fi0-8920000000-a65e60deccfdbb00b8c52017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diatretin 2 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 - Diatretin 2 10V, Positive-QTOFsplash10-002b-0900000000-e8be9c0a4c6e081971362016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diatretin 2 20V, Positive-QTOFsplash10-0ufr-0900000000-1a8480f12b92ff74c6c92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diatretin 2 40V, Positive-QTOFsplash10-0udi-6900000000-a177928b0a49ce84f9942016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diatretin 2 10V, Negative-QTOFsplash10-0006-0900000000-9f08fa7d40308776c5e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diatretin 2 20V, Negative-QTOFsplash10-0006-1900000000-d22b21b82f6e60b4dfa62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diatretin 2 40V, Negative-QTOFsplash10-0fb9-9800000000-b3b96976e949c8e622702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diatretin 2 10V, Positive-QTOFsplash10-0f6t-3900000000-1a1c5a6b30b1aeae8f482021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diatretin 2 20V, Positive-QTOFsplash10-00di-9300000000-d2a8565e48071ba2f6222021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diatretin 2 40V, Positive-QTOFsplash10-00di-9100000000-b5e436563461d24c53f02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diatretin 2 10V, Negative-QTOFsplash10-0006-0900000000-a15d5d2083c3889ac4522021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diatretin 2 20V, Negative-QTOFsplash10-0udi-7900000000-72b8b41234492ff1fbb72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diatretin 2 40V, Negative-QTOFsplash10-006t-9000000000-b025cbdc14e0484dbfa32021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
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 IDFDB002993
KNApSAcK IDC00054127
Chemspider ID4938371
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6433188
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1824141
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  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. [PubMed:16902246 ]
  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. [PubMed:17374880 ]
  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. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.