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Showing metabocard for (E)-1-Propenyl 2-propenyl disulfide (HMDB0041393)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:04:29 UTC
Update Date2023-02-21 17:28:41 UTC
HMDB IDHMDB0041393
Secondary Accession Numbers
  • HMDB41393
Metabolite Identification
Common Name(E)-1-Propenyl 2-propenyl disulfide
Description(E)-1-Propenyl 2-propenyl disulfide belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS (E)-1-Propenyl 2-propenyl disulfide has been detected, but not quantified in, soft-necked garlics (Allium sativum L. var. sativum). This could make (e)-1-propenyl 2-propenyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-1-Propenyl 2-propenyl disulfide.
Structure
Data?1677000521
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041393 ((E)-1-Propenyl 2-propenyl disulfide)


  Mrv1652308011920392D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    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
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
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3D MOL for HMDB0041393 ((E)-1-Propenyl 2-propenyl disulfide)

HMDB0041393
     RDKit          3D
(E)-1-Propenyl 2-propenyl disulfide
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.7032   -1.1864   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395   -0.0902    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318    1.1882    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    0.9638   -0.9910 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -0.2062   -0.0568 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    0.8139    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980    0.3951    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -0.9080    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -2.1510   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -1.1401   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0292   -0.1473    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666    1.5274    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252    1.9190   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094    1.7733    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.0129    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -1.0400    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080   -1.7578    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -0.9666   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
Download

3D SDF for HMDB0041393 ((E)-1-Propenyl 2-propenyl disulfide)


  Mrv1652308011920392D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    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
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041393

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C/SSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4,6H,1,5H2,2H3/b6-4-

> <INCHI_KEY>
KBXOGESWPIVMNJ-XQRVVYSFSA-N

> <FORMULA>
C6H10S2

> <MOLECULAR_WEIGHT>
146.274

> <EXACT_MASS>
146.0223917

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
16.009407094702123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1Z)-prop-1-en-1-yldisulfanyl]prop-1-ene

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
2.7928129829999997

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.65780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1Z)-prop-1-en-1-yldisulfanyl]prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041393 ((E)-1-Propenyl 2-propenyl disulfide)

HMDB0041393
     RDKit          3D
(E)-1-Propenyl 2-propenyl disulfide
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.7032   -1.1864   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395   -0.0902    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318    1.1882    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    0.9638   -0.9910 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -0.2062   -0.0568 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    0.8139    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980    0.3951    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -0.9080    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -2.1510   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -1.1401   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0292   -0.1473    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666    1.5274    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252    1.9190   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094    1.7733    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.0129    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -1.0400    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080   -1.7578    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -0.9666   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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PDB for HMDB0041393 ((E)-1-Propenyl 2-propenyl disulfide)

HEADER    PROTEIN                                 01-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-AUG-19         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       3.644   2.104   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       7.564  -0.204   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    4                                                       
CONECT    3    5    8                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    7                                                       
CONECT    7    5    6                                                       
CONECT    8    3                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0041393 ((E)-1-Propenyl 2-propenyl disulfide)

COMPND    HMDB0041393
HETATM    1  C1  UNL     1      -2.703  -1.186  -0.255  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.139  -0.090   0.321  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.432   1.188   0.095  1.00  0.00           C  
HETATM    4  S1  UNL     1      -1.000   0.964  -0.991  1.00  0.00           S  
HETATM    5  S2  UNL     1       0.505  -0.206  -0.057  1.00  0.00           S  
HETATM    6  C4  UNL     1       1.654   0.814   0.853  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.898   0.395   1.007  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.284  -0.908   0.414  1.00  0.00           C  
HETATM    9  H1  UNL     1      -3.186  -2.151  -0.122  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.832  -1.140  -0.893  1.00  0.00           H  
HETATM   11  H3  UNL     1      -4.029  -0.147   0.967  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.067   1.527   1.102  1.00  0.00           H  
HETATM   13  H5  UNL     1      -3.125   1.919  -0.365  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.309   1.773   1.271  1.00  0.00           H  
HETATM   15  H7  UNL     1       3.625   1.013   1.568  1.00  0.00           H  
HETATM   16  H8  UNL     1       4.384  -1.040   0.596  1.00  0.00           H  
HETATM   17  H9  UNL     1       2.708  -1.758   0.880  1.00  0.00           H  
HETATM   18  H10 UNL     1       3.146  -0.967  -0.677  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4   12   13
CONECT    4    5
CONECT    5    6
CONECT    6    7    7   14
CONECT    7    8   15
CONECT    8   16   17   18
END
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SMILES for HMDB0041393 ((E)-1-Propenyl 2-propenyl disulfide)

C\C=C/SSCC=C
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INCHI for HMDB0041393 ((E)-1-Propenyl 2-propenyl disulfide)

InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4,6H,1,5H2,2H3/b6-4-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(e)-1-Propenyl 2-propenyl disulphideGenerator
3-[(1Z)-Prop-1-en-1-yldisulphanyl]prop-1-eneHMDB
cis-1-Propenyl allyl disulphideGenerator
Chemical FormulaC6H10S2
Average Molecular Weight146.274
Monoisotopic Molecular Weight146.0223917
IUPAC Name3-[(1Z)-prop-1-en-1-yldisulfanyl]prop-1-ene
Traditional Name3-[(1Z)-prop-1-en-1-yldisulfanyl]prop-1-ene
CAS Registry Number122156-02-9
SMILES
C\C=C/SSCC=C
InChI Identifier
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4,6H,1,5H2,2H3/b6-4-
InChI KeyKBXOGESWPIVMNJ-XQRVVYSFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassAllyl sulfur compounds
Sub ClassNot Available
Direct ParentAllyl sulfur compounds
Alternative Parents
Substituents
  • Allyl sulfur compound
  • Organic disulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point173.00 to 174.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility82.99 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.883 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP3.18ALOGPS
logP2.79ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity45.66 m³·mol⁻¹ChemAxon
Polarizability16.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.45631661259
DarkChem[M-H]-126.68931661259
DeepCCS[M+H]+133.1130932474
DeepCCS[M-H]-130.84230932474
DeepCCS[M-2H]-166.57330932474
DeepCCS[M+Na]+141.59730932474
AllCCS[M+H]+130.032859911
AllCCS[M+H-H2O]+126.032859911
AllCCS[M+NH4]+133.732859911
AllCCS[M+Na]+134.832859911
AllCCS[M-H]-133.932859911
AllCCS[M+Na-2H]-137.132859911
AllCCS[M+HCOO]-140.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-1-Propenyl 2-propenyl disulfideC\C=C/SSCC=C1492.9Standard polar33892256
(E)-1-Propenyl 2-propenyl disulfideC\C=C/SSCC=C1070.6Standard non polar33892256
(E)-1-Propenyl 2-propenyl disulfideC\C=C/SSCC=C1087.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-1-Propenyl 2-propenyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0096-9100000000-e305795e3ce91789fcf52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-1-Propenyl 2-propenyl disulfide 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 - (E)-1-Propenyl 2-propenyl disulfide 10V, Positive-QTOFsplash10-0002-3900000000-fb0609eb8bb33ff558c22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-1-Propenyl 2-propenyl disulfide 20V, Positive-QTOFsplash10-006x-9400000000-cf7597b0376ea06c16c12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-1-Propenyl 2-propenyl disulfide 40V, Positive-QTOFsplash10-0096-9000000000-fed6e59c5661946c7e9b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-1-Propenyl 2-propenyl disulfide 10V, Negative-QTOFsplash10-0002-1900000000-fd591c177575afc6d6522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-1-Propenyl 2-propenyl disulfide 20V, Negative-QTOFsplash10-00di-9200000000-8956503da0c76e2e19c92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-1-Propenyl 2-propenyl disulfide 40V, Negative-QTOFsplash10-0ukl-9300000000-7ab31e8467b04e1a26b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-1-Propenyl 2-propenyl disulfide 10V, Positive-QTOFsplash10-0uk9-6900000000-cb74f5d7efbae9ec78042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-1-Propenyl 2-propenyl disulfide 20V, Positive-QTOFsplash10-00dl-9100000000-334b1e8239a1bcf07f562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-1-Propenyl 2-propenyl disulfide 40V, Positive-QTOFsplash10-000f-9000000000-5b801d553cade62b9dd32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-1-Propenyl 2-propenyl disulfide 10V, Negative-QTOFsplash10-0ita-9500000000-98e0eada9f426d76b15b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-1-Propenyl 2-propenyl disulfide 20V, Negative-QTOFsplash10-00di-9000000000-8eb4e87afd985a9b849a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-1-Propenyl 2-propenyl disulfide 40V, Negative-QTOFsplash10-044i-9000000000-922d57aa79d8fffc87eb2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB003661
KNApSAcK IDNot Available
Chemspider ID4509723
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352907
PDB IDNot Available
ChEBI ID173609
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1119621
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.. .