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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:54:53 UTC

Update Date

2021-09-26 23:15:16 UTC

HMDB ID

HMDB0258406

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sparfosic acid

Description

2-[(1-hydroxy-2-phosphonoethylidene)amino]butanedioic acid belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-[(1-hydroxy-2-phosphonoethylidene)amino]butanedioic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sparfosic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sparfosic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004241521542D          

 16 15  0  0  0  0            999 V2000
    1.9520    1.1270    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
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258406

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC(NC(=O)CP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)

> <INCHI_KEY>
ZZKNRXZVGOYGJT-UHFFFAOYSA-N

> <FORMULA>
C6H10NO8P

> <MOLECULAR_WEIGHT>
255.119

> <EXACT_MASS>
255.014403284

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.744902256455504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-phosphonoacetamido)butanedioic acid

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-2.741082786666666

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4648963044985917

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6507486718808888

> <JCHEM_POLAR_SURFACE_AREA>
161.23

> <JCHEM_REFRACTIVITY>
46.966800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-phosphonoacetamido)butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.644   2.104   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       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.976  -0.976   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.644  -0.976   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       0.976   2.104   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.357  -0.206   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM   10  P   UNK     0      -3.025   1.334   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0      -4.358   0.564   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.255   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.795   2.667   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    1   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(1-Hydroxy-2-phosphonoethylidene)amino]butanedioate	Generator
SPARFOSIC ACID	ChEMBL

Chemical Formula

C₆H₁₀NO₈P

Average Molecular Weight

255.119

Monoisotopic Molecular Weight

255.014403284

IUPAC Name

2-(2-phosphonoacetamido)butanedioic acid

Traditional Name

2-(2-phosphonoacetamido)butanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC(NC(=O)CP(O)(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)

InChI Key

ZZKNRXZVGOYGJT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Aspartic acid and derivatives

Alternative Parents

Substituents

Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty acid
Organophosphonic acid
Organophosphonic acid derivative
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0258406)

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
logP	-2.1	ALOGPS
logP	-2.7	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.65	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	46.97 m³·mol⁻¹	ChemAxon
Polarizability	19.74 Å³	ChemAxon
Number of Rings	0	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
DeepCCS	[M+H]+	142.666	30932474
DeepCCS	[M-H]-	140.308	30932474
DeepCCS	[M-2H]-	174.55	30932474
DeepCCS	[M+Na]+	149.693	30932474
AllCCS	[M+H]+	152.9	32859911
AllCCS	[M+H-H2O]+	149.6	32859911
AllCCS	[M+NH4]+	155.9	32859911
AllCCS	[M+Na]+	156.8	32859911
AllCCS	[M-H]-	145.6	32859911
AllCCS	[M+Na-2H]-	146.2	32859911
AllCCS	[M+HCOO]-	147.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sparfosic acid	OC(=O)CC(NC(=O)CP(O)(O)=O)C(O)=O	3530.6	Standard polar	33892256
Sparfosic acid	OC(=O)CC(NC(=O)CP(O)(O)=O)C(O)=O	1694.0	Standard non polar	33892256
Sparfosic acid	OC(=O)CC(NC(=O)CP(O)(O)=O)C(O)=O	2411.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sparfosic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2258.4	Semi standard non polar	33892256
Sparfosic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2200.3	Standard non polar	33892256
Sparfosic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3138.1	Standard polar	33892256
Sparfosic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CP(=O)(O)O)[Si](C)(C)C	2206.1	Semi standard non polar	33892256
Sparfosic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CP(=O)(O)O)[Si](C)(C)C	2333.6	Standard non polar	33892256
Sparfosic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CP(=O)(O)O)[Si](C)(C)C	3292.9	Standard polar	33892256
Sparfosic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2273.0	Semi standard non polar	33892256
Sparfosic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2285.7	Standard non polar	33892256
Sparfosic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2974.8	Standard polar	33892256
Sparfosic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	2241.6	Semi standard non polar	33892256
Sparfosic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	2343.2	Standard non polar	33892256
Sparfosic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	3088.3	Standard polar	33892256
Sparfosic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2259.6	Semi standard non polar	33892256
Sparfosic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2229.2	Standard non polar	33892256
Sparfosic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2896.3	Standard polar	33892256
Sparfosic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	2260.3	Semi standard non polar	33892256
Sparfosic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	2292.2	Standard non polar	33892256
Sparfosic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	3037.4	Standard polar	33892256
Sparfosic acid,3TMS,isomer #7	C[Si](C)(C)OP(=O)(CC(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2267.3	Semi standard non polar	33892256
Sparfosic acid,3TMS,isomer #7	C[Si](C)(C)OP(=O)(CC(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2344.0	Standard non polar	33892256
Sparfosic acid,3TMS,isomer #7	C[Si](C)(C)OP(=O)(CC(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2883.2	Standard polar	33892256
Sparfosic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2281.6	Semi standard non polar	33892256
Sparfosic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2260.9	Standard non polar	33892256
Sparfosic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2709.2	Standard polar	33892256
Sparfosic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	2253.8	Semi standard non polar	33892256
Sparfosic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	2311.7	Standard non polar	33892256
Sparfosic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	2791.7	Standard polar	33892256
Sparfosic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2271.0	Semi standard non polar	33892256
Sparfosic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2362.5	Standard non polar	33892256
Sparfosic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2703.9	Standard polar	33892256
Sparfosic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2287.3	Semi standard non polar	33892256
Sparfosic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2324.4	Standard non polar	33892256
Sparfosic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2668.5	Standard polar	33892256
Sparfosic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2273.2	Semi standard non polar	33892256
Sparfosic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2343.0	Standard non polar	33892256
Sparfosic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2532.7	Standard polar	33892256
Sparfosic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2895.5	Semi standard non polar	33892256
Sparfosic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2765.6	Standard non polar	33892256
Sparfosic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3321.5	Standard polar	33892256
Sparfosic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CP(=O)(O)O)[Si](C)(C)C(C)(C)C	2872.5	Semi standard non polar	33892256
Sparfosic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CP(=O)(O)O)[Si](C)(C)C(C)(C)C	2875.2	Standard non polar	33892256
Sparfosic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CP(=O)(O)O)[Si](C)(C)C(C)(C)C	3376.6	Standard polar	33892256
Sparfosic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	2912.4	Semi standard non polar	33892256
Sparfosic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	2795.0	Standard non polar	33892256
Sparfosic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3209.4	Standard polar	33892256
Sparfosic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2905.2	Semi standard non polar	33892256
Sparfosic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2852.4	Standard non polar	33892256
Sparfosic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3246.7	Standard polar	33892256
Sparfosic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2894.9	Semi standard non polar	33892256
Sparfosic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2760.7	Standard non polar	33892256
Sparfosic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3138.4	Standard polar	33892256
Sparfosic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2908.7	Semi standard non polar	33892256
Sparfosic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2829.0	Standard non polar	33892256
Sparfosic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3211.3	Standard polar	33892256
Sparfosic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(CC(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2920.2	Semi standard non polar	33892256
Sparfosic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(CC(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2808.6	Standard non polar	33892256
Sparfosic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(CC(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3113.8	Standard polar	33892256
Sparfosic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3094.2	Semi standard non polar	33892256
Sparfosic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2928.0	Standard non polar	33892256
Sparfosic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3048.5	Standard polar	33892256
Sparfosic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3094.3	Semi standard non polar	33892256
Sparfosic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3020.6	Standard non polar	33892256
Sparfosic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3079.3	Standard polar	33892256
Sparfosic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3116.7	Semi standard non polar	33892256
Sparfosic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2983.2	Standard non polar	33892256
Sparfosic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3031.2	Standard polar	33892256
Sparfosic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3115.1	Semi standard non polar	33892256
Sparfosic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2974.4	Standard non polar	33892256
Sparfosic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3003.0	Standard polar	33892256
Sparfosic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3283.3	Semi standard non polar	33892256
Sparfosic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3143.2	Standard non polar	33892256
Sparfosic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2978.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-6940000000-74dc2ebe9e7e84cc9b57	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfosic acid GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4161

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4312

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Sparfosic acid (HMDB0258406)

MOL for HMDB0258406 (Sparfosic acid)

3D MOL for HMDB0258406 (Sparfosic acid)

3D SDF for HMDB0258406 (Sparfosic acid)

3D-SDF for HMDB0258406 (Sparfosic acid)

PDB for HMDB0258406 (Sparfosic acid)

3D PDB for HMDB0258406 (Sparfosic acid)

SMILES for HMDB0258406 (Sparfosic acid)

INCHI for HMDB0258406 (Sparfosic acid)

Structure for HMDB0258406 (Sparfosic acid)

3D Structure for HMDB0258406 (Sparfosic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra