Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:26 UTC

Update Date

2023-02-21 17:19:34 UTC

HMDB ID

HMDB0030376

Secondary Accession Numbers

HMDB30376

Metabolite Identification

Common Name

(S)-Isowillardiine

Description

(S)-Isowillardiine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon) (S)-Isowillardiine has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make (S)-isowillardiine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-Isowillardiine.

Structure

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


  Mrv0541 05061305112D          

 14 14  0  0  0  0            999 V2000
    0.7145   -0.4125    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
   -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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   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    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   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
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030376

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CN1C(O)=NC=CC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13)

> <INCHI_KEY>
AZSWUZQIIMMKOZ-UHFFFAOYSA-N

> <FORMULA>
C7H9N3O4

> <MOLECULAR_WEIGHT>
199.1641

> <EXACT_MASS>
199.059305791

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.475949555019987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(2-hydroxy-6-oxo-1,6-dihydropyrimidin-1-yl)propanoic acid

> <ALOGPS_LOGP>
-2.72

> <JCHEM_LOGP>
-3.1829466388553884

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.81736724393984

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7415024647249302

> <JCHEM_PKA_STRONGEST_BASIC>
8.838757999670687

> <JCHEM_POLAR_SURFACE_AREA>
116.22

> <JCHEM_REFRACTIVITY>
45.1674

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(2-hydroxy-6-oxopyrimidin-1-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.667   0.000   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    9                                                       
CONECT    3    4   10                                                       
CONECT    4    3    6    8                                                  
CONECT    5    1   10   11                                                  
CONECT    6    4   12   13                                                  
CONECT    7    9   10   14                                                  
CONECT    8    4                                                            
CONECT    9    2    7                                                       
CONECT   10    3    5    7                                                  
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
beta-(2,4-Dihydroxypyrimidin-3-yl)alanine	HMDB
Isowillardiine	HMDB
2-Amino-3-(2-hydroxy-6-oxo-1,6-dihydropyrimidin-1-yl)propanoate	Generator

Chemical Formula

C₇H₉N₃O₄

Average Molecular Weight

199.1641

Monoisotopic Molecular Weight

199.059305791

IUPAC Name

2-amino-3-(2-hydroxy-6-oxo-1,6-dihydropyrimidin-1-yl)propanoic acid

Traditional Name

2-amino-3-(2-hydroxy-6-oxopyrimidin-1-yl)propanoic acid

CAS Registry Number

21381-33-9

SMILES

NC(CN1C(O)=NC=CC1=O)C(O)=O

InChI Identifier

InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13)

InChI Key

AZSWUZQIIMMKOZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Pyrimidone
Hydropyrimidine
Pyrimidine
Vinylogous amide
Heteroaromatic compound
Amino acid
Urea
Lactam
Azacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a non-standard α amino acid (ISOWILLARDIINE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030376)
Cytoplasm (HMDB: HMDB0030376)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030376)

Source

Endogenous

Endogenous (HMDB: HMDB0030376)

Plant

Fabaceae (HMDB: HMDB0030376)

Exogenous

Food

Food (HMDB: HMDB0030376)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0030376)

Process

Not Available

Role

Not Available

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.6 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-3.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	8.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.17 m³·mol⁻¹	ChemAxon
Polarizability	17.48 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]+	142.112	31661259
DarkChem	[M-H]-	138.54	31661259
DeepCCS	[M+H]+	142.22	30932474
DeepCCS	[M-H]-	138.393	30932474
DeepCCS	[M-2H]-	175.753	30932474
DeepCCS	[M+Na]+	151.291	30932474
AllCCS	[M+H]+	143.1	32859911
AllCCS	[M+H-H2O]+	139.2	32859911
AllCCS	[M+NH4]+	146.8	32859911
AllCCS	[M+Na]+	147.9	32859911
AllCCS	[M-H]-	139.0	32859911
AllCCS	[M+Na-2H]-	139.6	32859911
AllCCS	[M+HCOO]-	140.4	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.	1.03 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1683 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.5 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	405.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	401.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	336.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	30.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	201.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	78.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	338.2 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	228.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	805.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	628.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	45.5 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	748.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	209.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	362.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	808.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	518.3 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	384.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-Isowillardiine	NC(CN1C(O)=NC=CC1=O)C(O)=O	2760.2	Standard polar	33892256
(S)-Isowillardiine	NC(CN1C(O)=NC=CC1=O)C(O)=O	1836.8	Standard non polar	33892256
(S)-Isowillardiine	NC(CN1C(O)=NC=CC1=O)C(O)=O	2070.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-Isowillardiine,1TMS,isomer #1	C[Si](C)(C)OC1=NC=CC(=O)N1CC(N)C(=O)O	2000.7	Semi standard non polar	33892256
(S)-Isowillardiine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CN1C(O)=NC=CC1=O	2077.3	Semi standard non polar	33892256
(S)-Isowillardiine,1TMS,isomer #3	C[Si](C)(C)NC(CN1C(O)=NC=CC1=O)C(=O)O	2124.4	Semi standard non polar	33892256
(S)-Isowillardiine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CN1C(O[Si](C)(C)C)=NC=CC1=O	1996.8	Semi standard non polar	33892256
(S)-Isowillardiine,2TMS,isomer #2	C[Si](C)(C)NC(CN1C(O[Si](C)(C)C)=NC=CC1=O)C(=O)O	2059.4	Semi standard non polar	33892256
(S)-Isowillardiine,2TMS,isomer #3	C[Si](C)(C)NC(CN1C(O)=NC=CC1=O)C(=O)O[Si](C)(C)C	2127.3	Semi standard non polar	33892256
(S)-Isowillardiine,2TMS,isomer #4	C[Si](C)(C)N(C(CN1C(O)=NC=CC1=O)C(=O)O)[Si](C)(C)C	2264.6	Semi standard non polar	33892256
(S)-Isowillardiine,3TMS,isomer #1	C[Si](C)(C)NC(CN1C(O[Si](C)(C)C)=NC=CC1=O)C(=O)O[Si](C)(C)C	2032.1	Semi standard non polar	33892256
(S)-Isowillardiine,3TMS,isomer #1	C[Si](C)(C)NC(CN1C(O[Si](C)(C)C)=NC=CC1=O)C(=O)O[Si](C)(C)C	2136.4	Standard non polar	33892256
(S)-Isowillardiine,3TMS,isomer #2	C[Si](C)(C)OC1=NC=CC(=O)N1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2222.2	Semi standard non polar	33892256
(S)-Isowillardiine,3TMS,isomer #2	C[Si](C)(C)OC1=NC=CC(=O)N1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2247.9	Standard non polar	33892256
(S)-Isowillardiine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CN1C(O)=NC=CC1=O)N([Si](C)(C)C)[Si](C)(C)C	2260.6	Semi standard non polar	33892256
(S)-Isowillardiine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CN1C(O)=NC=CC1=O)N([Si](C)(C)C)[Si](C)(C)C	2246.0	Standard non polar	33892256
(S)-Isowillardiine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CN1C(O[Si](C)(C)C)=NC=CC1=O)N([Si](C)(C)C)[Si](C)(C)C	2242.6	Semi standard non polar	33892256
(S)-Isowillardiine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CN1C(O[Si](C)(C)C)=NC=CC1=O)N([Si](C)(C)C)[Si](C)(C)C	2272.0	Standard non polar	33892256
(S)-Isowillardiine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC=CC(=O)N1CC(N)C(=O)O	2278.4	Semi standard non polar	33892256
(S)-Isowillardiine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CN1C(O)=NC=CC1=O	2358.2	Semi standard non polar	33892256
(S)-Isowillardiine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CN1C(O)=NC=CC1=O)C(=O)O	2420.3	Semi standard non polar	33892256
(S)-Isowillardiine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CN1C(O[Si](C)(C)C(C)(C)C)=NC=CC1=O	2498.1	Semi standard non polar	33892256
(S)-Isowillardiine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CN1C(O[Si](C)(C)C(C)(C)C)=NC=CC1=O)C(=O)O	2534.6	Semi standard non polar	33892256
(S)-Isowillardiine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CN1C(O)=NC=CC1=O)C(=O)O[Si](C)(C)C(C)(C)C	2612.9	Semi standard non polar	33892256
(S)-Isowillardiine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CN1C(O)=NC=CC1=O)C(=O)O)[Si](C)(C)C(C)(C)C	2743.4	Semi standard non polar	33892256
(S)-Isowillardiine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CN1C(O[Si](C)(C)C(C)(C)C)=NC=CC1=O)C(=O)O[Si](C)(C)C(C)(C)C	2698.6	Semi standard non polar	33892256
(S)-Isowillardiine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CN1C(O[Si](C)(C)C(C)(C)C)=NC=CC1=O)C(=O)O[Si](C)(C)C(C)(C)C	2762.4	Standard non polar	33892256
(S)-Isowillardiine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC=CC(=O)N1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2921.5	Semi standard non polar	33892256
(S)-Isowillardiine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC=CC(=O)N1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2839.7	Standard non polar	33892256
(S)-Isowillardiine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CN1C(O)=NC=CC1=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2929.4	Semi standard non polar	33892256
(S)-Isowillardiine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CN1C(O)=NC=CC1=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2835.7	Standard non polar	33892256
(S)-Isowillardiine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CN1C(O[Si](C)(C)C(C)(C)C)=NC=CC1=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3108.2	Semi standard non polar	33892256
(S)-Isowillardiine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CN1C(O[Si](C)(C)C(C)(C)C)=NC=CC1=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3031.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Isowillardiine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-5900000000-fb24e16ca618423fdf08	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Isowillardiine GC-MS (2 TMS) - 70eV, Positive	splash10-004i-3390000000-bb7f1a443c9a8ae102ba	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Isowillardiine 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Isowillardiine 10V, Positive-QTOF	splash10-0udi-2950000000-9963f0c8b3bf77b109f2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Isowillardiine 20V, Positive-QTOF	splash10-0udi-3900000000-eebc3deba88d4dc4e1a4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Isowillardiine 40V, Positive-QTOF	splash10-0006-9000000000-898c4157b873d4656cbd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Isowillardiine 10V, Negative-QTOF	splash10-0002-0900000000-c5e49e44a1b2c83240ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Isowillardiine 20V, Negative-QTOF	splash10-002g-5900000000-e72e0acd1dde59374fc6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Isowillardiine 40V, Negative-QTOF	splash10-0006-9000000000-13f464097b68d884d31f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Isowillardiine 10V, Positive-QTOF	splash10-0udi-0590000000-9364feb7180f452b7057	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Isowillardiine 20V, Positive-QTOF	splash10-004i-0900000000-fc7432ed65cac801520d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Isowillardiine 40V, Positive-QTOF	splash10-0076-9700000000-46bca3b429916ce99a62	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Isowillardiine 10V, Negative-QTOF	splash10-000t-0900000000-6acb42168ea4c11caa5f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Isowillardiine 20V, Negative-QTOF	splash10-01ox-9800000000-a984067dad0d66b04cff	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Isowillardiine 40V, Negative-QTOF	splash10-0006-9000000000-d58ec88654546f7ffeb5	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4479246

PDB ID

Not Available

ChEBI ID

168734

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (S)-Isowillardiine (HMDB0030376)

MOL for HMDB0030376 ((S)-Isowillardiine)

3D MOL for HMDB0030376 ((S)-Isowillardiine)

3D SDF for HMDB0030376 ((S)-Isowillardiine)

3D-SDF for HMDB0030376 ((S)-Isowillardiine)

PDB for HMDB0030376 ((S)-Isowillardiine)

3D PDB for HMDB0030376 ((S)-Isowillardiine)

SMILES for HMDB0030376 ((S)-Isowillardiine)

INCHI for HMDB0030376 ((S)-Isowillardiine)

Structure for HMDB0030376 ((S)-Isowillardiine)

3D Structure for HMDB0030376 ((S)-Isowillardiine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra