MiMeDB: Showing metabocard for (3R,5R)-3-(((3R,5R)-5-(((3R,5R)-3,5-dihydroxydecan oyl)oxy)-3-hydroxydecanoyl)oxy)-5-hydroxydecanoic acid (MMDBc0026029)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 15:43:33 UTC

Update Date

2022-08-31 06:51:37 UTC

Metabolite ID

MMDBc0026029

Metabolite Identification

Common Name

(3R,5R)-3-(((3R,5R)-5-(((3R,5R)-3,5-dihydroxydecan oyl)oxy)-3-hydroxydecanoyl)oxy)-5-hydroxydecanoic acid

Description

(3R,5R)-3-(((3R,5R)-5-(((3R,5R)-3,5-dihydroxydecan oyl)oxy)-3-hydroxydecanoyl)oxy)-5-hydroxydecanoic acid belongs to the class of organic compounds known as 3-(3-hydroxyalkanoyloxy)alkanoic acids. These are organic compounds containing a 3-hydroxyalkanoic acid linked to another 3-hydroxyalkanoic acid through the hydroxyl group at the 3-position. Based on a literature review very few articles have been published on (3R,5R)-3-(((3R,5R)-5-(((3R,5R)-3,5-dihydroxydecan oyl)oxy)-3-hydroxydecanoyl)oxy)-5-hydroxydecanoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152117432D          

 46 45  0  0  1  0            999 V2000
    8.7730   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -8.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2059   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4914   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7769   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3480   -5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7743   -5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0612   -5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6322   -5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9190   -5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6335   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4540   -6.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480   -4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743   -4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -5.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -5.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 16  1  0  0  0  0
 23 14  1  0  0  0  0
 23 17  1  0  0  0  0
 24 16  1  0  0  0  0
 24 19  1  0  0  0  0
 25 18  1  0  0  0  0
 25 20  1  0  0  0  0
 26 15  1  0  0  0  0
 26 18  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
 28 21  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 22 31  1  1  0  0  0
 23 32  1  6  0  0  0
 24 33  1  1  0  0  0
 25 34  1  1  0  0  0
 35 28  2  0  0  0  0
 36 28  1  0  0  0  0
 37 29  2  0  0  0  0
 38 30  2  0  0  0  0
 26 39  1  6  0  0  0
 39 29  1  0  0  0  0
 27 40  1  1  0  0  0
 40 30  1  0  0  0  0
 22 41  1  1  0  0  0
 23 42  1  6  0  0  0
 24 43  1  1  0  0  0
 25 44  1  1  0  0  0
 26 45  1  6  0  0  0
 27 46  1  1  0  0  0
M  END


  Mrv1652305152117432D          

 46 45  0  0  1  0            999 V2000
    8.7730   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -8.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2059   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4914   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7769   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3480   -5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7743   -5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0612   -5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6322   -5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9190   -5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6335   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4540   -6.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480   -4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743   -4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -5.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -5.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 16  1  0  0  0  0
 23 14  1  0  0  0  0
 23 17  1  0  0  0  0
 24 16  1  0  0  0  0
 24 19  1  0  0  0  0
 25 18  1  0  0  0  0
 25 20  1  0  0  0  0
 26 15  1  0  0  0  0
 26 18  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
 28 21  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 22 31  1  1  0  0  0
 23 32  1  6  0  0  0
 24 33  1  1  0  0  0
 25 34  1  1  0  0  0
 35 28  2  0  0  0  0
 36 28  1  0  0  0  0
 37 29  2  0  0  0  0
 38 30  2  0  0  0  0
 26 39  1  6  0  0  0
 39 29  1  0  0  0  0
 27 40  1  1  0  0  0
 40 30  1  0  0  0  0
 22 41  1  1  0  0  0
 23 42  1  6  0  0  0
 24 43  1  1  0  0  0
 25 44  1  1  0  0  0
 26 45  1  6  0  0  0
 27 46  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0026029

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H56O10/c1-4-7-10-13-22(31)16-24(33)19-29(37)39-26(15-12-9-6-3)18-25(34)20-30(38)40-27(21-28(35)36)17-23(32)14-11-8-5-2/h22-27,31-34H,4-21H2,1-3H3,(H,35,36)/t22-,23-,24-,25-,26-,27-/m1/s1

> <INCHI_KEY>
XBEDTLDOFCRJHC-ZRRJEQDASA-N

> <FORMULA>
C30H56O10

> <MOLECULAR_WEIGHT>
576.768

> <EXACT_MASS>
576.387348003

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
65.58662750856112

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5R)-3-{[(3R,5R)-5-{[(3R,5R)-3,5-dihydroxydecanoyl]oxy}-3-hydroxydecanoyl]oxy}-5-hydroxydecanoic acid

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
4.025483812333334

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.424822494091448

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.138809975733553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.72122172993815

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
150.87259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R)-3-{[(3R,5R)-5-{[(3R,5R)-3,5-dihydroxydecanoyl]oxy}-3-hydroxydecanoyl]oxy}-5-hydroxydecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      16.376  -8.566   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      48.385  -8.566   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.714 -15.496   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.710  -9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      47.051  -9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.714 -13.956   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.044  -8.566   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      45.717  -8.566   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.380 -13.186   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.377  -9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      44.384  -9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.380 -11.646   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.711  -8.566   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      43.050  -8.566   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.047 -10.876   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.378  -8.566   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.383  -8.566   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.380  -8.566   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.046  -8.566   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.048  -8.566   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      39.049 -10.876   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.045  -9.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      41.716  -9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.712  -9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.714  -9.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.047  -9.336   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      39.049  -9.336   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      40.383 -11.646   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.379  -9.336   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.382  -9.336   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      23.045 -10.876   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      41.716 -10.876   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      25.712 -10.876   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      33.714 -10.876   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      40.383 -13.186   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      41.914 -11.807   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      28.379 -10.876   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      36.382 -10.876   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      29.713  -8.566   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      37.715  -8.566   0.000  0.00  0.00           O+0
HETATM   41  H   UNK     0      23.045  -7.796   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      41.716  -7.796   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      25.712  -7.796   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      33.714  -7.796   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      32.380 -10.106   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      40.383 -10.106   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   22                                                       
CONECT   14   11   23                                                       
CONECT   15   12   26                                                       
CONECT   16   22   24                                                       
CONECT   17   23   27                                                       
CONECT   18   25   26                                                       
CONECT   19   24   29                                                       
CONECT   20   25   30                                                       
CONECT   21   27   28                                                       
CONECT   22   13   16   31   41                                             
CONECT   23   14   17   32   42                                             
CONECT   24   16   19   33   43                                             
CONECT   25   18   20   34   44                                             
CONECT   26   15   18   39   45                                             
CONECT   27   17   21   40   46                                             
CONECT   28   21   35   36                                                  
CONECT   29   19   37   39                                                  
CONECT   30   20   38   40                                                  
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35   28                                                            
CONECT   36   28                                                            
CONECT   37   29                                                            
CONECT   38   30                                                            
CONECT   39   26   29                                                       
CONECT   40   27   30                                                       
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

Synonyms

Value	Source
(3R,5R)-3-(((3R,5R)-5-(((3R,5R)-3,5-Dihydroxydecan oyl)oxy)-3-hydroxydecanoyl)oxy)-5-hydroxydecanoate	Generator

Molecular Formula

C₃₀H₅₆O₁₀

Average Mass

576.768

Monoisotopic Mass

576.387348003

IUPAC Name

(3R,5R)-3-{[(3R,5R)-5-{[(3R,5R)-3,5-dihydroxydecanoyl]oxy}-3-hydroxydecanoyl]oxy}-5-hydroxydecanoic acid

Traditional Name

(3R,5R)-3-{[(3R,5R)-5-{[(3R,5R)-3,5-dihydroxydecanoyl]oxy}-3-hydroxydecanoyl]oxy}-5-hydroxydecanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CCCCC)C[C@@]([H])(O)CC(=O)O[C@]([H])(CCCCC)C[C@@]([H])(O)CC(=O)O[C@@]([H])(CC(O)=O)C[C@]([H])(O)CCCCC

InChI Identifier

InChI=1S/C30H56O10/c1-4-7-10-13-22(31)16-24(33)19-29(37)39-26(15-12-9-6-3)18-25(34)20-30(38)40-27(21-28(35)36)17-23(32)14-11-8-5-2/h22-27,31-34H,4-21H2,1-3H3,(H,35,36)/t22-,23-,24-,25-,26-,27-/m1/s1

InChI Key

XBEDTLDOFCRJHC-ZRRJEQDASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-(3-hydroxyalkanoyloxy)alkanoic acids. These are organic compounds containing a 3-hydroxyalkanoic acid linked to another 3-hydroxyalkanoic acid through the hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

3-(3-hydroxyalkanoyloxy)alkanoic acids

Alternative Parents

Substituents

3-(3-hydroxyalkanoyloxy)alkanoic acid
Tricarboxylic acid or derivatives
Fatty alcohol
Beta-hydroxy acid
Hydroxy acid
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.039 g/L	ALOGPS
logP	3.48	ALOGPS
logP	4.03	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	150.87 m³·mol⁻¹	ChemAxon
Polarizability	65.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	2	Human feces; Human supragingival plaque	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682666

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for (3R,5R)-3-(((3R,5R)-5-(((3R,5R)-3,5-dihydroxydecan oyl)oxy)-3-hydroxydecanoyl)oxy)-5-hydroxydecanoic acid (MMDBc0026029)

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3D MOL for #<Metabolite:0x00007fdb50f50950>

3D SDF for #<Metabolite:0x00007fdb50f50950>

3D-SDF for #<Metabolite:0x00007fdb50f50950>

PDB for #<Metabolite:0x00007fdb50f50950>

3D PDB for #<Metabolite:0x00007fdb50f50950>

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Structure for #<Metabolite:0x00007fdb50f50950>

3D Structure for #<Metabolite:0x00007fdb50f50950>