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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-16 03:35:10 UTC

Update Date

2023-02-21 17:30:43 UTC

HMDB ID

HMDB0062225

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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Amino-1-carboxycyclopentane	ChEBI
1-Amino-1-cyclopentanecarboxylic acid	ChEBI
1-Aminocyclopentane-1-carboxylic acid	ChEBI
ACPC	ChEBI
Cyclo-leucine	ChEBI
Cycloleucin	ChEBI
Cycloleucine	ChEBI
1-Aminocyclopentanecarboxylic acid	Kegg
1-Amino-1-cyclopentanecarboxylate	Generator
1-Aminocyclopentane-1-carboxylate	Generator
1-Aminocyclopentanecarboxylate	Generator
1026, NSC	HMDB
Aminocyclopentanecarboxylic acid	HMDB
Acid, aminocyclopentanecarboxylic	HMDB
1 Aminocyclopentanecarboxylic acid	HMDB
Acid, 1-aminocyclopentanecarboxylic	HMDB

Chemical Formula

C₆H₁₁NO₂

Average Molecular Weight

129.157

Monoisotopic Molecular Weight

129.078978601

IUPAC Name

1-aminocyclopentane-1-carboxylic acid

Traditional Name

cycloleucine

CAS Registry Number

52-52-8

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 Key

NILQLFBWTXNUOE-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-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 Framework

Aliphatic homomonocyclic compounds

External Descriptors

non-proteinogenic alpha-amino acid (CHEBI:40547 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0062225)

Source

Exogenous

Exogenous (HMDB: HMDB0062225)

Food

Food (HMDB: HMDB0062225)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Endogenous (HMDB: HMDB0062225)

Plant

Fabaceae (HMDB: HMDB0062225)

Animal

Animal (HMDB: HMDB0062225)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0062225)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0062225)

Lipid metabolism pathway (HMDB: HMDB0062225)

Cellular process

Cell signaling (HMDB: HMDB0062225)

Biochemical process

Lipid transport (HMDB: HMDB0062225)

Role

Biological role

Energy source (HMDB: HMDB0062225)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0062225)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	171 g/l	ALOGPS
LogP	-2.30	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.3	ALOGPS
logP	-1.8	ChemAxon
logS	0.12	ALOGPS
pKa (Strongest Acidic)	2.48	ChemAxon
pKa (Strongest Basic)	9.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	32.46 m³·mol⁻¹	ChemAxon
Polarizability	13.23 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	127.17	31661259
DarkChem	[M-H]-	121.898	31661259
DeepCCS	[M+H]+	126.874	30932474
DeepCCS	[M-H]-	124.032	30932474
DeepCCS	[M-2H]-	160.554	30932474
DeepCCS	[M+Na]+	135.447	30932474
AllCCS	[M+H]+	129.0	32859911
AllCCS	[M+H-H2O]+	124.5	32859911
AllCCS	[M+NH4]+	133.2	32859911
AllCCS	[M+Na]+	134.4	32859911
AllCCS	[M-H]-	124.3	32859911
AllCCS	[M+Na-2H]-	126.5	32859911
AllCCS	[M+HCOO]-	128.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	1.42 minutes	32390414
Predicted by Siyang on May 30, 2022	9.1613 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.48 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	756.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	301.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	78.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	181.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	83.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	231.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	242.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	735.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	647.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	63.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	712.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	171.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	207.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	765.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	406.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	336.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2E)-Decenoyl-ACP	NC1(CCCC1)C(O)=O	2120.9	Standard polar	33892256
(2E)-Decenoyl-ACP	NC1(CCCC1)C(O)=O	1153.3	Standard non polar	33892256
(2E)-Decenoyl-ACP	NC1(CCCC1)C(O)=O	1707.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2E)-Decenoyl-ACP,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1(N)CCCC1	1207.2	Semi standard non polar	33892256
(2E)-Decenoyl-ACP,1TMS,isomer #2	C[Si](C)(C)NC1(C(=O)O)CCCC1	1367.6	Semi standard non polar	33892256
(2E)-Decenoyl-ACP,2TMS,isomer #1	C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCCC1	1365.7	Semi standard non polar	33892256
(2E)-Decenoyl-ACP,2TMS,isomer #1	C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCCC1	1422.9	Standard non polar	33892256
(2E)-Decenoyl-ACP,2TMS,isomer #1	C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCCC1	1603.7	Standard polar	33892256
(2E)-Decenoyl-ACP,2TMS,isomer #2	C[Si](C)(C)N(C1(C(=O)O)CCCC1)[Si](C)(C)C	1549.2	Semi standard non polar	33892256
(2E)-Decenoyl-ACP,2TMS,isomer #2	C[Si](C)(C)N(C1(C(=O)O)CCCC1)[Si](C)(C)C	1457.1	Standard non polar	33892256
(2E)-Decenoyl-ACP,2TMS,isomer #2	C[Si](C)(C)N(C1(C(=O)O)CCCC1)[Si](C)(C)C	1871.2	Standard polar	33892256
(2E)-Decenoyl-ACP,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCCC1	1567.5	Semi standard non polar	33892256
(2E)-Decenoyl-ACP,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCCC1	1556.6	Standard non polar	33892256
(2E)-Decenoyl-ACP,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCCC1	1649.8	Standard polar	33892256
(2E)-Decenoyl-ACP,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1(N)CCCC1	1450.7	Semi standard non polar	33892256
(2E)-Decenoyl-ACP,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1(C(=O)O)CCCC1	1629.0	Semi standard non polar	33892256
(2E)-Decenoyl-ACP,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCCC1	1813.9	Semi standard non polar	33892256
(2E)-Decenoyl-ACP,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCCC1	1836.7	Standard non polar	33892256
(2E)-Decenoyl-ACP,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCCC1	1877.1	Standard polar	33892256
(2E)-Decenoyl-ACP,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CCCC1)[Si](C)(C)C(C)(C)C	1991.7	Semi standard non polar	33892256
(2E)-Decenoyl-ACP,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CCCC1)[Si](C)(C)C(C)(C)C	1906.7	Standard non polar	33892256
(2E)-Decenoyl-ACP,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CCCC1)[Si](C)(C)C(C)(C)C	2019.0	Standard polar	33892256
(2E)-Decenoyl-ACP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCC1	2212.3	Semi standard non polar	33892256
(2E)-Decenoyl-ACP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCC1	2168.4	Standard non polar	33892256
(2E)-Decenoyl-ACP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCC1	2002.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - (2E)-Decenoyl-ACP GC-MS (1 TMS)	splash10-001i-9100000000-4370c60fab0924acb87d	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (2E)-Decenoyl-ACP GC-MS (2 TMS)	splash10-0a4i-0900000000-e532ba4a94b2b9502e92	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (2E)-Decenoyl-ACP GC-EI-TOF (Non-derivatized)	splash10-0ab9-8900000000-281b59b0ef8c6d49ce2d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (2E)-Decenoyl-ACP GC-EI-TOF (Non-derivatized)	splash10-0a4i-0900000000-20f20c6883a8b8010b49	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (2E)-Decenoyl-ACP GC-EI-TOF (Non-derivatized)	splash10-00kr-5900000000-2bb3a657eb5efefae425	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E)-Decenoyl-ACP GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-9100000000-f2d294f6a1983364287d	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E)-Decenoyl-ACP GC-MS (1 TMS) - 70eV, Positive	splash10-001i-9100000000-08f742bea382cdca5421	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E)-Decenoyl-ACP GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E)-Decenoyl-ACP GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , negative-QTOF	splash10-004i-0900000000-ff6cd44aca7edab8662d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , negative-QTOF	splash10-004i-0900000000-02e40c784dcfc166858b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , negative-QTOF	splash10-004i-1900000000-e3776623b288605d7c79	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , negative-QTOF	splash10-0002-9000000000-5a62167bd787768808f7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , negative-QTOF	splash10-0005-9000000000-aeccad5bab6f0ac80882	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , positive-QTOF	splash10-001i-3900000000-167f80bd9598dfc42c67	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , positive-QTOF	splash10-001i-9000000000-601f3c8c19e0adfb4935	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , positive-QTOF	splash10-001i-9000000000-88d32a35b4754114c1d5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , positive-QTOF	splash10-00lr-9000000000-8b24020ad515f02ccc62	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , positive-QTOF	splash10-014i-9000000000-dd53af4c6a332683ed94	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QTOF , positive-QTOF	splash10-001i-0900000000-1fb29c634b3071a0a6eb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QTOF , positive-QTOF	splash10-001i-9200000000-66ef4b7f543f8bf1eba4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 30V, Positive-QTOF	splash10-001i-9200000000-267dcbf0456e0c9d8928	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 10V, Positive-QTOF	splash10-001i-9500000000-790d0accc22abb0fa9a4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 20V, Positive-QTOF	splash10-001i-9100000000-769260eba358ce05a7ff	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 40V, Positive-QTOF	splash10-0a5c-9000000000-c9eb7f1fc72b72f83620	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 10V, Negative-QTOF	splash10-004i-1900000000-b2f3f54c3dac44733be1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 20V, Negative-QTOF	splash10-004i-4900000000-cb62d3f64347da0f99b2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 40V, Negative-QTOF	splash10-001i-9000000000-a7069831dc32695697a0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 10V, Negative-QTOF	splash10-004i-0900000000-b487cd2a72f17977a8cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 20V, Negative-QTOF	splash10-004i-0900000000-b487cd2a72f17977a8cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 40V, Negative-QTOF	splash10-004i-0900000000-f5ad3a146c0d7eb97e47	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 10V, Positive-QTOF	splash10-001i-9100000000-582ffa4ee12a0fb86abf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 20V, Positive-QTOF	splash10-0159-9000000000-d15920c3c58c40eeb3b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 40V, Positive-QTOF	splash10-053u-9000000000-e40584f63dc7f8ee2642	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB04620

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C03969

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cycloleucine

METLIN ID

Not Available

PubChem Compound

2901

PDB ID

Not Available

ChEBI ID

40547

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

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

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

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

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

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

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

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

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

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

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

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

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra