Hmdb loader

Showing metabocard for 10-Hydroxydecanoic acid (HMDB0244272)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:26:30 UTC
Update Date2021-09-26 22:51:55 UTC
HMDB IDHMDB0244272
Secondary Accession NumbersNone
Metabolite Identification
Common Name10-Hydroxydecanoic acid
Description10-Hydroxydecanoic acid, also known as 10-OH-capric acid or 10-OH-caprate, belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Based on a literature review a significant number of articles have been published on 10-Hydroxydecanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 10-hydroxydecanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 10-Hydroxydecanoic 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244272 (10-Hydroxydecanoic acid)


  Mrv1652302102020352D          

 13 12  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244272 (10-Hydroxydecanoic acid)

HMDB0244272
     RDKit          3D
10-Hydroxydecanoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.8248   -0.7313    1.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -0.3754    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5590   -0.1064    0.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -0.2394   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122    1.1253   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    1.3498    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    0.3800    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    0.5165    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -0.4623    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -0.3031   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -1.2467   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -1.0234    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    0.2542    0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8780    0.8587    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788   -0.3040   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -1.0442   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    1.8632   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    1.3335   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    2.3834    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761    1.2954    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    0.6233    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -0.6615    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    0.2171   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    1.5605    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -1.4632    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -0.3016    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823    0.7341   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021   -0.4893   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -1.2230   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -2.3167   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282   -1.7843    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -1.2069    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    0.7878   -0.0831 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
M  END
Download

3D SDF for HMDB0244272 (10-Hydroxydecanoic acid)


  Mrv1652302102020352D          

 13 12  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244272

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)

> <INCHI_KEY>
YJCJVMMDTBEITC-UHFFFAOYSA-N

> <FORMULA>
C10H20O3

> <MOLECULAR_WEIGHT>
188.267

> <EXACT_MASS>
188.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.636286375896823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-hydroxydecanoic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.1524921709999996

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019704603348

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594590354228

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
51.4063

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxydecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244272 (10-Hydroxydecanoic acid)

HMDB0244272
     RDKit          3D
10-Hydroxydecanoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.8248   -0.7313    1.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -0.3754    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5590   -0.1064    0.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -0.2394   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122    1.1253   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    1.3498    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    0.3800    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    0.5165    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -0.4623    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -0.3031   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -1.2467   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -1.0234    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    0.2542    0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8780    0.8587    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788   -0.3040   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -1.0442   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    1.8632   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    1.3335   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    2.3834    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761    1.2954    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    0.6233    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -0.6615    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    0.2171   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    1.5605    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -1.4632    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -0.3016    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823    0.7341   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021   -0.4893   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -1.2230   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -2.3167   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282   -1.7843    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -1.2069    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    0.7878   -0.0831 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
M  END
Download

PDB for HMDB0244272 (10-Hydroxydecanoic acid)

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  O   UNK     0       6.573   5.335   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for HMDB0244272 (10-Hydroxydecanoic acid)

COMPND    HMDB0244272
HETATM    1  O1  UNL     1      -3.825  -0.731   1.756  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.226  -0.375   0.626  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.559  -0.106   0.374  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.242  -0.239  -0.470  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.612   1.125  -0.356  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.907   1.350   0.942  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.791   0.380   1.191  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.231   0.517   0.072  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.389  -0.462   0.303  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.371  -0.303  -0.810  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.534  -1.247  -0.644  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.288  -1.023   0.631  1.00  0.00           C  
HETATM   13  O3  UNL     1       4.815   0.254   0.744  1.00  0.00           O  
HETATM   14  H1  UNL     1      -5.878   0.859   0.336  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.779  -0.304  -1.424  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.474  -1.044  -0.429  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.454   1.863  -0.409  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.976   1.334  -1.238  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.506   2.383   0.928  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.676   1.295   1.758  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.281   0.623   2.142  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.126  -0.662   1.248  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.235   0.217  -0.879  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.583   1.560   0.018  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.958  -1.463   0.292  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.833  -0.302   1.295  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.782   0.734  -0.871  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.902  -0.489  -1.803  1.00  0.00           H  
HETATM   29  H16 UNL     1       4.190  -1.223  -1.541  1.00  0.00           H  
HETATM   30  H17 UNL     1       3.172  -2.317  -0.599  1.00  0.00           H  
HETATM   31  H18 UNL     1       5.128  -1.784   0.627  1.00  0.00           H  
HETATM   32  H19 UNL     1       3.603  -1.207   1.479  1.00  0.00           H  
HETATM   33  H20 UNL     1       4.768   0.788  -0.083  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   11   27   28
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   33
END
Download

SMILES for HMDB0244272 (10-Hydroxydecanoic acid)

OCCCCCCCCCC(O)=O
Download

INCHI for HMDB0244272 (10-Hydroxydecanoic acid)

InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
10-HydroxydecanoateChEBI
10-OH-Capric acidChEBI
10-OH-Decanoic acidChEBI
10-OH-CaprateGenerator
10-OH-DecanoateGenerator
10-HydroxycaprateHMDB
10-HDAA CPDHMDB
10HDA CPDHMDB
10-Hydroxy caprateHMDB
10-Hydroxydecanoic acidChEBI
Chemical FormulaC10H20O3
Average Molecular Weight188.267
Monoisotopic Molecular Weight188.141244504
IUPAC Name10-hydroxydecanoic acid
Traditional Name10-hydroxydecanoic acid
CAS Registry NumberNot Available
SMILES
OCCCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)
InChI KeyYJCJVMMDTBEITC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassMedium-chain hydroxy acids and derivatives
Direct ParentMedium-chain hydroxy acids and derivatives
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Straight chain fatty acid
  • Fatty acyl
  • Fatty acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.38ALOGPS
logP2.15ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity51.41 m³·mol⁻¹ChemAxon
Polarizability22.64 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+145.40130932474
DeepCCS[M-H]-141.89230932474
DeepCCS[M-2H]-178.84530932474
DeepCCS[M+Na]+154.21230932474
AllCCS[M+H]+143.732859911
AllCCS[M+H-H2O]+140.032859911
AllCCS[M+NH4]+147.132859911
AllCCS[M+Na]+148.132859911
AllCCS[M-H]-146.632859911
AllCCS[M+Na-2H]-148.032859911
AllCCS[M+HCOO]-149.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.8219 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.9 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1822.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid278.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid138.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid175.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid300.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid390.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid428.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)133.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid963.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid353.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1141.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid313.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid306.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate419.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA218.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water152.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
10-Hydroxydecanoic acidOCCCCCCCCCC(O)=O2743.6Standard polar33892256
10-Hydroxydecanoic acidOCCCCCCCCCC(O)=O1601.2Standard non polar33892256
10-Hydroxydecanoic acidOCCCCCCCCCC(O)=O1674.8Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID66903
KEGG Compound IDC02774
BioCyc ID10-HYDROXYDECANOATE
BiGG IDNot Available
Wikipedia Link10-Hydroxydecanoic acid
METLIN IDNot Available
PubChem Compound74300
PDB IDNot Available
ChEBI ID17409
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1157061
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]