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Showing metabocard for L-Altruronic acid (HMDB0038491)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:48:39 UTC
Update Date2023-02-21 17:26:37 UTC
HMDB IDHMDB0038491
Secondary Accession Numbers
  • HMDB38491
Metabolite Identification
Common NameL-Altruronic acid
DescriptionL-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
Data?1677000397
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038491 (L-Altruronic acid)


  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
Download

3D MOL for HMDB0038491 (L-Altruronic acid)

HMDB0038491
     RDKit          3D
L-Altruronic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
    2.6870   -1.9780    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -0.7487    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    0.1143   -0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501   -0.3079    0.3142 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2412   -1.3846    0.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -1.1931    0.5240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5444   -1.7352    1.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    0.1603    0.3769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8551    0.1324   -0.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    1.1665   -0.2899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3092    2.1430    0.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    0.5302   -0.8418 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3724    1.5444   -1.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -0.0888   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560    0.3569    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -1.8575   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -2.7157    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066    0.5729    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -0.6691   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    1.7407   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    2.4760    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -0.1104   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    1.8514   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  4  1  0
  3 14  1  0
  4 15  1  1
  6 16  1  6
  7 17  1  0
  8 18  1  1
  9 19  1  0
 10 20  1  6
 11 21  1  0
 12 22  1  6
 13 23  1  0
M  END
Download

3D SDF for HMDB0038491 (L-Altruronic acid)


  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

$$$$
Download

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

HMDB0038491
     RDKit          3D
L-Altruronic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
    2.6870   -1.9780    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -0.7487    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    0.1143   -0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501   -0.3079    0.3142 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2412   -1.3846    0.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -1.1931    0.5240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5444   -1.7352    1.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    0.1603    0.3769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8551    0.1324   -0.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    1.1665   -0.2899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3092    2.1430    0.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    0.5302   -0.8418 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3724    1.5444   -1.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -0.0888   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560    0.3569    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -1.8575   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -2.7157    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066    0.5729    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -0.6691   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    1.7407   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    2.4760    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -0.1104   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    1.8514   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  4  1  0
  3 14  1  0
  4 15  1  1
  6 16  1  6
  7 17  1  0
  8 18  1  1
  9 19  1  0
 10 20  1  6
 11 21  1  0
 12 22  1  6
 13 23  1  0
M  END
Download

PDB for HMDB0038491 (L-Altruronic acid)

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
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3D PDB for HMDB0038491 (L-Altruronic acid)

COMPND    HMDB0038491
HETATM    1  O1  UNL     1       2.687  -1.978   0.070  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.435  -0.749   0.094  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.503   0.114  -0.092  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.050  -0.308   0.314  1.00  0.00           C  
HETATM    5  O3  UNL     1       0.241  -1.385   0.461  1.00  0.00           O  
HETATM    6  C3  UNL     1      -1.090  -1.193   0.524  1.00  0.00           C  
HETATM    7  O4  UNL     1      -1.544  -1.735   1.752  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.630   0.160   0.377  1.00  0.00           C  
HETATM    9  O5  UNL     1      -2.855   0.132  -0.331  1.00  0.00           O  
HETATM   10  C5  UNL     1      -0.761   1.166  -0.290  1.00  0.00           C  
HETATM   11  O6  UNL     1      -0.309   2.143   0.628  1.00  0.00           O  
HETATM   12  C6  UNL     1       0.524   0.530  -0.842  1.00  0.00           C  
HETATM   13  O7  UNL     1       1.372   1.544  -1.200  1.00  0.00           O  
HETATM   14  H1  UNL     1       4.095  -0.089  -0.912  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.056   0.357   1.207  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.573  -1.858  -0.253  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.478  -2.716   1.731  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.907   0.573   1.386  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.806  -0.669  -0.919  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.276   1.741  -1.088  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.069   2.476   1.181  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.226  -0.110  -1.689  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.110   1.851  -2.110  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5   12   15
CONECT    5    6
CONECT    6    7    8   16
CONECT    7   17
CONECT    8    9   10   18
CONECT    9   19
CONECT   10   11   12   20
CONECT   11   21
CONECT   12   13   22
CONECT   13   23
END
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SMILES for HMDB0038491 (L-Altruronic acid)

O[C@@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O
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INCHI for HMDB0038491 (L-Altruronic acid)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
L-AltruronateGenerator
(2R,3R,4S,5R,6R)-3,4,5,6-Tetrahydroxyoxane-2-carboxylateHMDB
Chemical FormulaC6H10O7
Average Molecular Weight194.1394
Monoisotopic Molecular Weight194.042652674
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 Number39737-41-2
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 KeyAEMOLEFTQBMNLQ-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentGlucuronic 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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point124 - 127 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility295 g/LALOGPS
logP-2.3ALOGPS
logP-2.6ChemAxon
logS0.18ALOGPS
pKa (Strongest Acidic)3.21ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.79 m³·mol⁻¹ChemAxon
Polarizability16.29 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.10631661259
DarkChem[M-H]-138.31231661259
DeepCCS[M+H]+144.0730932474
DeepCCS[M-H]-141.67430932474
DeepCCS[M-2H]-174.99330932474
DeepCCS[M+Na]+149.98230932474
AllCCS[M+H]+143.532859911
AllCCS[M+H-H2O]+139.332859911
AllCCS[M+NH4]+147.332859911
AllCCS[M+Na]+148.532859911
AllCCS[M-H]-133.032859911
AllCCS[M+Na-2H]-133.632859911
AllCCS[M+HCOO]-134.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-Altruronic acidO[C@@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O3487.7Standard polar33892256
L-Altruronic acidO[C@@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O1625.5Standard non polar33892256
L-Altruronic acidO[C@@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O1711.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-Altruronic acid,1TMS,isomer #1C[Si](C)(C)O[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O1797.8Semi standard non polar33892256
L-Altruronic acid,1TMS,isomer #2C[Si](C)(C)O[C@H]1[C@H](C(=O)O)O[C@@H](O)[C@H](O)[C@H]1O1778.3Semi standard non polar33892256
L-Altruronic acid,1TMS,isomer #3C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](C(=O)O)O[C@@H](O)[C@@H]1O1807.7Semi standard non polar33892256
L-Altruronic acid,1TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](C(=O)O)O[C@H]1O1824.2Semi standard non polar33892256
L-Altruronic acid,1TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O1746.2Semi standard non polar33892256
L-Altruronic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O1769.0Semi standard non polar33892256
L-Altruronic acid,2TMS,isomer #10C[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O1787.6Semi standard non polar33892256
L-Altruronic acid,2TMS,isomer #2C[Si](C)(C)O[C@@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O1800.3Semi standard non polar33892256
L-Altruronic acid,2TMS,isomer #3C[Si](C)(C)O[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O1813.2Semi standard non polar33892256
L-Altruronic acid,2TMS,isomer #4C[Si](C)(C)O[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C1810.9Semi standard non polar33892256
L-Altruronic acid,2TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C1770.4Semi standard non polar33892256
L-Altruronic acid,2TMS,isomer #6C[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]1O1806.9Semi standard non polar33892256
L-Altruronic acid,2TMS,isomer #7C[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)C1785.4Semi standard non polar33892256
L-Altruronic acid,2TMS,isomer #8C[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O1791.7Semi standard non polar33892256
L-Altruronic acid,2TMS,isomer #9C[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)C1803.1Semi standard non polar33892256
L-Altruronic acid,3TMS,isomer #1C[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]1O1782.0Semi standard non polar33892256
L-Altruronic acid,3TMS,isomer #10C[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]1O1830.4Semi standard non polar33892256
L-Altruronic acid,3TMS,isomer #2C[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]1O1839.0Semi standard non polar33892256
L-Altruronic acid,3TMS,isomer #3C[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)C1797.7Semi standard non polar33892256
L-Altruronic acid,3TMS,isomer #4C[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]1O1836.2Semi standard non polar33892256
L-Altruronic acid,3TMS,isomer #5C[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)C1837.9Semi standard non polar33892256
L-Altruronic acid,3TMS,isomer #6C[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)C1838.6Semi standard non polar33892256
L-Altruronic acid,3TMS,isomer #7C[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)C1851.8Semi standard non polar33892256
L-Altruronic acid,3TMS,isomer #8C[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)C1784.2Semi standard non polar33892256
L-Altruronic acid,3TMS,isomer #9C[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)O1836.6Semi standard non polar33892256
L-Altruronic acid,4TMS,isomer #1C[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]1O1936.0Semi standard non polar33892256
L-Altruronic acid,4TMS,isomer #2C[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)C1936.9Semi standard non polar33892256
L-Altruronic acid,4TMS,isomer #3C[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)C1945.8Semi standard non polar33892256
L-Altruronic acid,4TMS,isomer #4C[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)O1907.3Semi standard non polar33892256
L-Altruronic acid,4TMS,isomer #5C[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)C1939.8Semi standard non polar33892256
L-Altruronic acid,5TMS,isomer #1C[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)C1993.4Semi standard non polar33892256
L-Altruronic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O2060.7Semi standard non polar33892256
L-Altruronic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H]1[C@H](C(=O)O)O[C@@H](O)[C@H](O)[C@H]1O2045.4Semi standard non polar33892256
L-Altruronic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](C(=O)O)O[C@@H](O)[C@@H]1O2074.1Semi standard non polar33892256
L-Altruronic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](C(=O)O)O[C@H]1O2091.6Semi standard non polar33892256
L-Altruronic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O2021.5Semi standard non polar33892256
L-Altruronic acid,2TBDMS,isomer #1CC(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]1O2263.2Semi standard non polar33892256
L-Altruronic acid,2TBDMS,isomer #10CC(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]1O2291.1Semi standard non polar33892256
L-Altruronic acid,2TBDMS,isomer #2CC(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]1O2264.5Semi standard non polar33892256
L-Altruronic acid,2TBDMS,isomer #3CC(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]1O2286.8Semi standard non polar33892256
L-Altruronic acid,2TBDMS,isomer #4CC(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)C2272.7Semi standard non polar33892256
L-Altruronic acid,2TBDMS,isomer #5CC(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)C2273.9Semi standard non polar33892256
L-Altruronic acid,2TBDMS,isomer #6CC(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]1O2283.3Semi standard non polar33892256
L-Altruronic acid,2TBDMS,isomer #7CC(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)C2264.7Semi standard non polar33892256
L-Altruronic acid,2TBDMS,isomer #8CC(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]1O2294.2Semi standard non polar33892256
L-Altruronic acid,2TBDMS,isomer #9CC(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)C2293.5Semi standard non polar33892256
L-Altruronic acid,3TBDMS,isomer #1CC(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]1O2524.3Semi standard non polar33892256
L-Altruronic acid,3TBDMS,isomer #10CC(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]1O2538.4Semi standard non polar33892256
L-Altruronic acid,3TBDMS,isomer #2CC(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]1O2522.3Semi standard non polar33892256
L-Altruronic acid,3TBDMS,isomer #3CC(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)C2526.3Semi standard non polar33892256
L-Altruronic acid,3TBDMS,isomer #4CC(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]1O2493.9Semi standard non polar33892256
L-Altruronic acid,3TBDMS,isomer #5CC(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)C2511.3Semi standard non polar33892256
L-Altruronic acid,3TBDMS,isomer #6CC(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)C2509.5Semi standard non polar33892256
L-Altruronic acid,3TBDMS,isomer #7CC(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)C2548.6Semi standard non polar33892256
L-Altruronic acid,3TBDMS,isomer #8CC(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)C2515.1Semi standard non polar33892256
L-Altruronic acid,3TBDMS,isomer #9CC(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)O2506.0Semi standard non polar33892256
L-Altruronic acid,4TBDMS,isomer #1CC(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]1O2745.8Semi standard non polar33892256
L-Altruronic acid,4TBDMS,isomer #2CC(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)C2747.0Semi standard non polar33892256
L-Altruronic acid,4TBDMS,isomer #3CC(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)C2736.1Semi standard non polar33892256
L-Altruronic acid,4TBDMS,isomer #4CC(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)O2747.8Semi standard non polar33892256
L-Altruronic acid,4TBDMS,isomer #5CC(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)C2765.1Semi standard non polar33892256
L-Altruronic acid,5TBDMS,isomer #1CC(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)C2964.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - L-Altruronic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6s-5900000000-4145d7dbe91803d8047f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Altruronic acid GC-MS (5 TMS) - 70eV, Positivesplash10-000l-6242950000-7b610ed98440b47c2a322017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Altruronic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Altruronic acid 10V, Positive-QTOFsplash10-002b-0900000000-142e51c19f7b152d18e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Altruronic acid 20V, Positive-QTOFsplash10-056s-1900000000-80978d6e9cf43c2a99ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Altruronic acid 40V, Positive-QTOFsplash10-0a4r-9400000000-fe9d58fcfd8f4880243e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Altruronic acid 10V, Negative-QTOFsplash10-0007-2900000000-eecfa94a9428872c9b562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Altruronic acid 20V, Negative-QTOFsplash10-000w-4900000000-c10f02b5bf83d62924f02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Altruronic acid 40V, Negative-QTOFsplash10-052f-9200000000-21b195d29543b18b85952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Altruronic acid 10V, Positive-QTOFsplash10-0002-0900000000-2877a7e6d3ecd32cf1722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Altruronic acid 20V, Positive-QTOFsplash10-000b-7900000000-d748e59637b495442c9e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Altruronic acid 40V, Positive-QTOFsplash10-03dl-9100000000-40ac961f184de816ed862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Altruronic acid 10V, Negative-QTOFsplash10-0006-3900000000-64f3d0eb26f7bc8ca6242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Altruronic acid 20V, Negative-QTOFsplash10-0a73-9300000000-329488f791f643b1c3082021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Altruronic acid 40V, Negative-QTOFsplash10-0a4l-9000000000-474e82a5911096bc3b392021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017863
KNApSAcK IDNot Available
Chemspider ID30777259
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25011741
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .