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Showing metabocard for (2E)-Decenoyl-ACP (HMDB0062225)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:35:10 UTC
Update Date2023-02-21 17:30:43 UTC
HMDB IDHMDB0062225
Secondary Accession Numbers
  • HMDB62225
Metabolite Identification
Common Name(2E)-Decenoyl-ACP
Description(2E)-Decenoyl-ACP, also known as cycloleucine or ACPC, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom (2E)-Decenoyl-ACP is a very strong basic compound (based on its pKa). A non-proteinogenic alpha-amino acid that is cyclopentane substituted at position 1 by amino and carboxy groups.
Structure
Data?1677000643
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062225 ((2E)-Decenoyl-ACP)


  Mrv1652305052017402D          

  9  9  0  0  0  0            999 V2000
    0.0157    1.7274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
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3D MOL for HMDB0062225 ((2E)-Decenoyl-ACP)

HMDB0062225
     RDKit          3D
(2E)-Decenoyl-ACP
 20 20  0  0  0  0  0  0  0  0999 V2000
    0.3368    0.7072   -1.6740 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    0.1473   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -0.0912   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025    0.2100   -0.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263   -0.6197    1.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   -1.1895   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366   -0.6831   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    0.4219    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370    1.0325    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    1.4129   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    1.2644   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797   -1.5910    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -1.5708    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -1.8667   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -0.2670   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102   -1.4894    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -0.1263    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143    1.1356    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668    1.0845    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163    2.0782    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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3D SDF for HMDB0062225 ((2E)-Decenoyl-ACP)


  Mrv1652305052017402D          

  9  9  0  0  0  0            999 V2000
    0.0157    1.7274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062225

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1(CCCC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)

> <INCHI_KEY>
NILQLFBWTXNUOE-UHFFFAOYSA-N

> <FORMULA>
C6H11NO2

> <MOLECULAR_WEIGHT>
129.157

> <EXACT_MASS>
129.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.226667802988839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-aminocyclopentane-1-carboxylic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-1.8270617506905722

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.476824999493866

> <JCHEM_PKA_STRONGEST_BASIC>
9.82535845481508

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
32.456399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloleucine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062225 ((2E)-Decenoyl-ACP)

HMDB0062225
     RDKit          3D
(2E)-Decenoyl-ACP
 20 20  0  0  0  0  0  0  0  0999 V2000
    0.3368    0.7072   -1.6740 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    0.1473   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -0.0912   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025    0.2100   -0.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263   -0.6197    1.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   -1.1895   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366   -0.6831   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    0.4219    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370    1.0325    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    1.4129   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    1.2644   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797   -1.5910    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -1.5708    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -1.8667   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -0.2670   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102   -1.4894    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -0.1263    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143    1.1356    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668    1.0845    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163    2.0782    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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PDB for HMDB0062225 ((2E)-Decenoyl-ACP)

HEADER    PROTEIN                                 05-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-20         0                                  
HETATM    1  N   UNK     0       0.029   3.224   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.614   4.689   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.597   2.904   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6    7                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0062225 ((2E)-Decenoyl-ACP)

COMPND    HMDB0062225
HETATM    1  N1  UNL     1       0.337   0.707  -1.674  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.544   0.147  -0.376  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.957  -0.091  -0.085  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.803   0.210  -0.972  1.00  0.00           O  
HETATM    5  O2  UNL     1       2.426  -0.620   1.086  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.188  -1.190  -0.213  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.637  -0.683  -0.186  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.495   0.422   0.861  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.137   1.033   0.638  1.00  0.00           C  
HETATM   10  H1  UNL     1      -0.455   1.413  -1.659  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.184   1.264  -1.938  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.380  -1.591   1.310  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.027  -1.571   0.784  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.008  -1.867  -1.042  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.918  -0.267  -1.176  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.310  -1.489   0.153  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.446  -0.126   1.846  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.314   1.136   0.840  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.467   1.085   1.565  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.216   2.078   0.237  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3    6    9
CONECT    3    4    4    5
CONECT    5   12
CONECT    6    7   13   14
CONECT    7    8   15   16
CONECT    8    9   17   18
CONECT    9   19   20
END
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SMILES for HMDB0062225 ((2E)-Decenoyl-ACP)

NC1(CCCC1)C(O)=O
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INCHI for HMDB0062225 ((2E)-Decenoyl-ACP)

InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Amino-1-carboxycyclopentaneChEBI
1-Amino-1-cyclopentanecarboxylic acidChEBI
1-Aminocyclopentane-1-carboxylic acidChEBI
ACPCChEBI
Cyclo-leucineChEBI
CycloleucinChEBI
CycloleucineChEBI
1-Aminocyclopentanecarboxylic acidKegg
1-Amino-1-cyclopentanecarboxylateGenerator
1-Aminocyclopentane-1-carboxylateGenerator
1-AminocyclopentanecarboxylateGenerator
1026, NSCHMDB
Aminocyclopentanecarboxylic acidHMDB
Acid, aminocyclopentanecarboxylicHMDB
1 Aminocyclopentanecarboxylic acidHMDB
Acid, 1-aminocyclopentanecarboxylicHMDB
Chemical FormulaC6H11NO2
Average Molecular Weight129.157
Monoisotopic Molecular Weight129.078978601
IUPAC Name1-aminocyclopentane-1-carboxylic acid
Traditional Namecycloleucine
CAS Registry Number52-52-8
SMILES
NC1(CCCC1)C(O)=O
InChI Identifier
InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)
InChI KeyNILQLFBWTXNUOE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • D-alpha-amino acid
  • L-alpha-amino acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility171 g/lALOGPS
LogP-2.30ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.3ALOGPS
logP-1.8ChemAxon
logS0.12ALOGPS
pKa (Strongest Acidic)2.48ChemAxon
pKa (Strongest Basic)9.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.46 m³·mol⁻¹ChemAxon
Polarizability13.23 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
DarkChem[M+H]+127.1731661259
DarkChem[M-H]-121.89831661259
DeepCCS[M+H]+126.87430932474
DeepCCS[M-H]-124.03230932474
DeepCCS[M-2H]-160.55430932474
DeepCCS[M+Na]+135.44730932474
AllCCS[M+H]+129.032859911
AllCCS[M+H-H2O]+124.532859911
AllCCS[M+NH4]+133.232859911
AllCCS[M+Na]+134.432859911
AllCCS[M-H]-124.332859911
AllCCS[M+Na-2H]-126.532859911
AllCCS[M+HCOO]-128.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2E)-Decenoyl-ACPNC1(CCCC1)C(O)=O2120.9Standard polar33892256
(2E)-Decenoyl-ACPNC1(CCCC1)C(O)=O1153.3Standard non polar33892256
(2E)-Decenoyl-ACPNC1(CCCC1)C(O)=O1707.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2E)-Decenoyl-ACP,1TMS,isomer #1C[Si](C)(C)OC(=O)C1(N)CCCC11207.2Semi standard non polar33892256
(2E)-Decenoyl-ACP,1TMS,isomer #2C[Si](C)(C)NC1(C(=O)O)CCCC11367.6Semi standard non polar33892256
(2E)-Decenoyl-ACP,2TMS,isomer #1C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCCC11365.7Semi standard non polar33892256
(2E)-Decenoyl-ACP,2TMS,isomer #1C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCCC11422.9Standard non polar33892256
(2E)-Decenoyl-ACP,2TMS,isomer #1C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCCC11603.7Standard polar33892256
(2E)-Decenoyl-ACP,2TMS,isomer #2C[Si](C)(C)N(C1(C(=O)O)CCCC1)[Si](C)(C)C1549.2Semi standard non polar33892256
(2E)-Decenoyl-ACP,2TMS,isomer #2C[Si](C)(C)N(C1(C(=O)O)CCCC1)[Si](C)(C)C1457.1Standard non polar33892256
(2E)-Decenoyl-ACP,2TMS,isomer #2C[Si](C)(C)N(C1(C(=O)O)CCCC1)[Si](C)(C)C1871.2Standard polar33892256
(2E)-Decenoyl-ACP,3TMS,isomer #1C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCCC11567.5Semi standard non polar33892256
(2E)-Decenoyl-ACP,3TMS,isomer #1C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCCC11556.6Standard non polar33892256
(2E)-Decenoyl-ACP,3TMS,isomer #1C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCCC11649.8Standard polar33892256
(2E)-Decenoyl-ACP,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(N)CCCC11450.7Semi standard non polar33892256
(2E)-Decenoyl-ACP,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1(C(=O)O)CCCC11629.0Semi standard non polar33892256
(2E)-Decenoyl-ACP,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCCC11813.9Semi standard non polar33892256
(2E)-Decenoyl-ACP,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCCC11836.7Standard non polar33892256
(2E)-Decenoyl-ACP,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCCC11877.1Standard polar33892256
(2E)-Decenoyl-ACP,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CCCC1)[Si](C)(C)C(C)(C)C1991.7Semi standard non polar33892256
(2E)-Decenoyl-ACP,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CCCC1)[Si](C)(C)C(C)(C)C1906.7Standard non polar33892256
(2E)-Decenoyl-ACP,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CCCC1)[Si](C)(C)C(C)(C)C2019.0Standard polar33892256
(2E)-Decenoyl-ACP,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCC12212.3Semi standard non polar33892256
(2E)-Decenoyl-ACP,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCC12168.4Standard non polar33892256
(2E)-Decenoyl-ACP,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCC12002.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - (2E)-Decenoyl-ACP GC-MS (1 TMS)splash10-001i-9100000000-4370c60fab0924acb87d2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (2E)-Decenoyl-ACP GC-MS (2 TMS)splash10-0a4i-0900000000-e532ba4a94b2b9502e922014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (2E)-Decenoyl-ACP GC-EI-TOF (Non-derivatized)splash10-0ab9-8900000000-281b59b0ef8c6d49ce2d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (2E)-Decenoyl-ACP GC-EI-TOF (Non-derivatized)splash10-0a4i-0900000000-20f20c6883a8b8010b492017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (2E)-Decenoyl-ACP GC-EI-TOF (Non-derivatized)splash10-00kr-5900000000-2bb3a657eb5efefae4252017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2E)-Decenoyl-ACP GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9100000000-f2d294f6a1983364287d2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2E)-Decenoyl-ACP GC-MS (1 TMS) - 70eV, Positivesplash10-001i-9100000000-08f742bea382cdca54212017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2E)-Decenoyl-ACP GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2E)-Decenoyl-ACP 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 - (2E)-Decenoyl-ACP LC-ESI-QQ , negative-QTOFsplash10-004i-0900000000-ff6cd44aca7edab8662d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , negative-QTOFsplash10-004i-0900000000-02e40c784dcfc166858b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , negative-QTOFsplash10-004i-1900000000-e3776623b288605d7c792017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , negative-QTOFsplash10-0002-9000000000-5a62167bd787768808f72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , negative-QTOFsplash10-0005-9000000000-aeccad5bab6f0ac808822017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , positive-QTOFsplash10-001i-3900000000-167f80bd9598dfc42c672017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , positive-QTOFsplash10-001i-9000000000-601f3c8c19e0adfb49352017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , positive-QTOFsplash10-001i-9000000000-88d32a35b4754114c1d52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , positive-QTOFsplash10-00lr-9000000000-8b24020ad515f02ccc622017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , positive-QTOFsplash10-014i-9000000000-dd53af4c6a332683ed942017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QTOF , positive-QTOFsplash10-001i-0900000000-1fb29c634b3071a0a6eb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QTOF , positive-QTOFsplash10-001i-9200000000-66ef4b7f543f8bf1eba42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2E)-Decenoyl-ACP 30V, Positive-QTOFsplash10-001i-9200000000-267dcbf0456e0c9d89282021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 10V, Positive-QTOFsplash10-001i-9500000000-790d0accc22abb0fa9a42017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 20V, Positive-QTOFsplash10-001i-9100000000-769260eba358ce05a7ff2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 40V, Positive-QTOFsplash10-0a5c-9000000000-c9eb7f1fc72b72f836202017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 10V, Negative-QTOFsplash10-004i-1900000000-b2f3f54c3dac44733be12017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 20V, Negative-QTOFsplash10-004i-4900000000-cb62d3f64347da0f99b22017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 40V, Negative-QTOFsplash10-001i-9000000000-a7069831dc32695697a02017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 10V, Negative-QTOFsplash10-004i-0900000000-b487cd2a72f17977a8cd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 20V, Negative-QTOFsplash10-004i-0900000000-b487cd2a72f17977a8cd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 40V, Negative-QTOFsplash10-004i-0900000000-f5ad3a146c0d7eb97e472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 10V, Positive-QTOFsplash10-001i-9100000000-582ffa4ee12a0fb86abf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 20V, Positive-QTOFsplash10-0159-9000000000-d15920c3c58c40eeb3b02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 40V, Positive-QTOFsplash10-053u-9000000000-e40584f63dc7f8ee26422021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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+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 LocationsNot Available
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 IDDB04620
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC03969
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCycloleucine
METLIN IDNot Available
PubChem Compound2901
PDB IDNot Available
ChEBI ID40547
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