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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:48:39 UTC

Update Date

2023-02-21 17:26:37 UTC

HMDB ID

HMDB0038491

Secondary Accession Numbers

HMDB38491

Metabolite Identification

Common Name

L-Altruronic acid

Description

L-Altruronic acid, also known as L-altruronate, belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. Based on a literature review very few articles have been published on L-Altruronic acid.

Structure

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


  Mrv0541 01251307342D          

 13 13  0  0  0  0            999 V2000
    0.4996    0.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148    0.3501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2148   -0.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4996   -0.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2141   -0.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2141    0.3501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9286    0.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286   -0.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -1.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -0.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    0.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438    0.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    1.5876    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
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  6  0  0  0
  4  9  1  1  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038491

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4+,6+/m0/s1

> <INCHI_KEY>
AEMOLEFTQBMNLQ-ODNOERHMSA-N

> <FORMULA>
C6H10O7

> <MOLECULAR_WEIGHT>
194.1394

> <EXACT_MASS>
194.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.285906464152916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-2.61226468

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.309229286068723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.207791058651709

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6863365702254773

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
35.7908

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JAN-13         0                                  
HETATM    1  O   UNK     0       0.933   1.424   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.401   0.654   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.401  -0.887   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.933  -1.657   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.266  -0.887   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.266   0.654   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.600   1.424   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.600  -1.657   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.933  -3.197   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.735  -1.657   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.735   1.424   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.068   0.653   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.735   2.964   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    3                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Altruronate	Generator
(2R,3R,4S,5R,6R)-3,4,5,6-Tetrahydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₆H₁₀O₇

Average Molecular Weight

194.1394

Monoisotopic Molecular Weight

194.042652674

IUPAC Name

(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

Traditional Name

(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

CAS Registry Number

39737-41-2

SMILES

O[C@@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4+,6+/m0/s1

InChI Key

AEMOLEFTQBMNLQ-ODNOERHMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glucuronic acid derivatives

Alternative Parents

Substituents

Glucuronic acid or derivatives
Beta-hydroxy acid
Hydroxy acid
Pyran
Monosaccharide
Oxane
Hemiacetal
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	124 - 127 °C	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	295 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-2.6	ChemAxon
logS	0.18	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	35.79 m³·mol⁻¹	ChemAxon
Polarizability	16.29 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]+	144.106	31661259
DarkChem	[M-H]-	138.312	31661259
DeepCCS	[M+H]+	144.07	30932474
DeepCCS	[M-H]-	141.674	30932474
DeepCCS	[M-2H]-	174.993	30932474
DeepCCS	[M+Na]+	149.982	30932474
AllCCS	[M+H]+	143.5	32859911
AllCCS	[M+H-H2O]+	139.3	32859911
AllCCS	[M+NH4]+	147.3	32859911
AllCCS	[M+Na]+	148.5	32859911
AllCCS	[M-H]-	133.0	32859911
AllCCS	[M+Na-2H]-	133.6	32859911
AllCCS	[M+HCOO]-	134.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Altruronic acid	O[C@@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O	3487.7	Standard polar	33892256
L-Altruronic acid	O[C@@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O	1625.5	Standard non polar	33892256
L-Altruronic acid	O[C@@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O	1711.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Altruronic acid,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O	1797.8	Semi standard non polar	33892256
L-Altruronic acid,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](C(=O)O)O[C@@H](O)[C@H](O)[C@H]1O	1778.3	Semi standard non polar	33892256
L-Altruronic acid,1TMS,isomer #3	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](C(=O)O)O[C@@H](O)[C@@H]1O	1807.7	Semi standard non polar	33892256
L-Altruronic acid,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](C(=O)O)O[C@H]1O	1824.2	Semi standard non polar	33892256
L-Altruronic acid,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	1746.2	Semi standard non polar	33892256
L-Altruronic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O	1769.0	Semi standard non polar	33892256
L-Altruronic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	1787.6	Semi standard non polar	33892256
L-Altruronic acid,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	1800.3	Semi standard non polar	33892256
L-Altruronic acid,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	1813.2	Semi standard non polar	33892256
L-Altruronic acid,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	1810.9	Semi standard non polar	33892256
L-Altruronic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	1770.4	Semi standard non polar	33892256
L-Altruronic acid,2TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](C(=O)O)O[C@H]1O	1806.9	Semi standard non polar	33892256
L-Altruronic acid,2TMS,isomer #7	C[Si](C)(C)O[C@H]1[C@H](C(=O)O)O[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	1785.4	Semi standard non polar	33892256
L-Altruronic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	1791.7	Semi standard non polar	33892256
L-Altruronic acid,2TMS,isomer #9	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](C(=O)O)O[C@@H](O)[C@@H]1O[Si](C)(C)C	1803.1	Semi standard non polar	33892256
L-Altruronic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	1782.0	Semi standard non polar	33892256
L-Altruronic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	1830.4	Semi standard non polar	33892256
L-Altruronic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	1839.0	Semi standard non polar	33892256
L-Altruronic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	1797.7	Semi standard non polar	33892256
L-Altruronic acid,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	1836.2	Semi standard non polar	33892256
L-Altruronic acid,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	1837.9	Semi standard non polar	33892256
L-Altruronic acid,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1838.6	Semi standard non polar	33892256
L-Altruronic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	1851.8	Semi standard non polar	33892256
L-Altruronic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1784.2	Semi standard non polar	33892256
L-Altruronic acid,3TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)O[C@H]1C(=O)O	1836.6	Semi standard non polar	33892256
L-Altruronic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	1936.0	Semi standard non polar	33892256
L-Altruronic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	1936.9	Semi standard non polar	33892256
L-Altruronic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1945.8	Semi standard non polar	33892256
L-Altruronic acid,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)O[C@H]1C(=O)O	1907.3	Semi standard non polar	33892256
L-Altruronic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1939.8	Semi standard non polar	33892256
L-Altruronic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1993.4	Semi standard non polar	33892256
L-Altruronic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O	2060.7	Semi standard non polar	33892256
L-Altruronic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](C(=O)O)O[C@@H](O)[C@H](O)[C@H]1O	2045.4	Semi standard non polar	33892256
L-Altruronic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](C(=O)O)O[C@@H](O)[C@@H]1O	2074.1	Semi standard non polar	33892256
L-Altruronic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](C(=O)O)O[C@H]1O	2091.6	Semi standard non polar	33892256
L-Altruronic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	2021.5	Semi standard non polar	33892256
L-Altruronic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O	2263.2	Semi standard non polar	33892256
L-Altruronic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	2291.1	Semi standard non polar	33892256
L-Altruronic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	2264.5	Semi standard non polar	33892256
L-Altruronic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2286.8	Semi standard non polar	33892256
L-Altruronic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2272.7	Semi standard non polar	33892256
L-Altruronic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2273.9	Semi standard non polar	33892256
L-Altruronic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)O)O[C@H]1O	2283.3	Semi standard non polar	33892256
L-Altruronic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](C(=O)O)O[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2264.7	Semi standard non polar	33892256
L-Altruronic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2294.2	Semi standard non polar	33892256
L-Altruronic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](C(=O)O)O[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2293.5	Semi standard non polar	33892256
L-Altruronic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	2524.3	Semi standard non polar	33892256
L-Altruronic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2538.4	Semi standard non polar	33892256
L-Altruronic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2522.3	Semi standard non polar	33892256
L-Altruronic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2526.3	Semi standard non polar	33892256
L-Altruronic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2493.9	Semi standard non polar	33892256
L-Altruronic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2511.3	Semi standard non polar	33892256
L-Altruronic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2509.5	Semi standard non polar	33892256
L-Altruronic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2548.6	Semi standard non polar	33892256
L-Altruronic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2515.1	Semi standard non polar	33892256
L-Altruronic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)O[C@H]1C(=O)O	2506.0	Semi standard non polar	33892256
L-Altruronic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2745.8	Semi standard non polar	33892256
L-Altruronic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2747.0	Semi standard non polar	33892256
L-Altruronic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2736.1	Semi standard non polar	33892256
L-Altruronic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H]1C(=O)O	2747.8	Semi standard non polar	33892256
L-Altruronic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2765.1	Semi standard non polar	33892256
L-Altruronic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2964.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-Altruronic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6s-5900000000-4145d7dbe91803d8047f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Altruronic acid GC-MS (5 TMS) - 70eV, Positive	splash10-000l-6242950000-7b610ed98440b47c2a32	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Altruronic acid 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 - L-Altruronic acid 10V, Positive-QTOF	splash10-002b-0900000000-142e51c19f7b152d18e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Altruronic acid 20V, Positive-QTOF	splash10-056s-1900000000-80978d6e9cf43c2a99ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Altruronic acid 40V, Positive-QTOF	splash10-0a4r-9400000000-fe9d58fcfd8f4880243e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Altruronic acid 10V, Negative-QTOF	splash10-0007-2900000000-eecfa94a9428872c9b56	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Altruronic acid 20V, Negative-QTOF	splash10-000w-4900000000-c10f02b5bf83d62924f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Altruronic acid 40V, Negative-QTOF	splash10-052f-9200000000-21b195d29543b18b8595	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Altruronic acid 10V, Positive-QTOF	splash10-0002-0900000000-2877a7e6d3ecd32cf172	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Altruronic acid 20V, Positive-QTOF	splash10-000b-7900000000-d748e59637b495442c9e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Altruronic acid 40V, Positive-QTOF	splash10-03dl-9100000000-40ac961f184de816ed86	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Altruronic acid 10V, Negative-QTOF	splash10-0006-3900000000-64f3d0eb26f7bc8ca624	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Altruronic acid 20V, Negative-QTOF	splash10-0a73-9300000000-329488f791f643b1c308	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Altruronic acid 40V, Negative-QTOF	splash10-0a4l-9000000000-474e82a5911096bc3b39	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017863

KNApSAcK ID

Not Available

Chemspider ID

30777259

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25011741

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

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

Showing metabocard for L-Altruronic acid (HMDB0038491)

MOL for HMDB0038491 (L-Altruronic acid)

3D MOL for HMDB0038491 (L-Altruronic acid)

3D SDF for HMDB0038491 (L-Altruronic acid)

3D-SDF for HMDB0038491 (L-Altruronic acid)

PDB for HMDB0038491 (L-Altruronic acid)

3D PDB for HMDB0038491 (L-Altruronic acid)

SMILES for HMDB0038491 (L-Altruronic acid)

INCHI for HMDB0038491 (L-Altruronic acid)

Structure for HMDB0038491 (L-Altruronic acid)

3D Structure for HMDB0038491 (L-Altruronic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra