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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:14:54 UTC

Update Date

2021-09-26 22:51:31 UTC

HMDB ID

HMDB0244052

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,10-Bis(carboxymethylthio)decane

Description

1,10-Bis(carboxymethylthio)decane, also known as 3-thiadicarboxylic acid or BCMTD, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review very few articles have been published on 1,10-Bis(carboxymethylthio)decane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,10-bis(carboxymethylthio)decane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,10-Bis(carboxymethylthio)decane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0244052
     RDKit          3D
1,10-Bis(carboxymethylthio)decane
 46 45  0  0  0  0  0  0  0  0999 V2000
    7.9034   -1.2108    2.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0579   -0.2835    2.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4596    1.0370    2.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239   -0.6458    2.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200   -0.9270    0.7479 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259    0.6112   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.2786   -1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -0.2773   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    0.7468   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    0.2486   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -0.1013   -1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -0.6191   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    0.4526   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281   -0.0323   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638   -0.4122   -1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2779   -1.0410   -0.7207 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3535    0.0978    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9948    0.4236    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6690    1.3216    2.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9823   -0.1682    2.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    1.3051    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    0.1847    2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.5972    2.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613    0.9575   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774    1.4410    0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286    1.1850   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788   -0.4217   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -0.5131   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -1.2199   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    1.6328   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.9622    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   -0.5525    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    1.1359    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    0.8264   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -0.9024   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -1.5562   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -0.9388   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081    1.4063   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    0.5591    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -0.8908    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3028    0.8595    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613   -1.2626   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222    0.3943   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3641   -0.4090    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4751    1.0689   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629    0.4705    2.7417 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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 20 46  1  0
M  END


  Mrv1652309102123152D          

 20 19  0  0  0  0            999 V2000
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    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  2  0  0  0  0
  9 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244052

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CSCCCCCCCCCCSCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O4S2/c15-13(16)11-19-9-7-5-3-1-2-4-6-8-10-20-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)

> <INCHI_KEY>
YGPHOWJPGUHNSY-UHFFFAOYSA-N

> <FORMULA>
C14H26O4S2

> <MOLECULAR_WEIGHT>
322.48

> <EXACT_MASS>
322.127251665

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.89322290468415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({10-[(carboxymethyl)sulfanyl]decyl}sulfanyl)acetic acid

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.646111362

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.884170581501665

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.282110590173702

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
85.49319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({10-[(carboxymethyl)sulfanyl]decyl}sulfanyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244052
     RDKit          3D
1,10-Bis(carboxymethylthio)decane
 46 45  0  0  0  0  0  0  0  0999 V2000
    7.9034   -1.2108    2.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0579   -0.2835    2.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4596    1.0370    2.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239   -0.6458    2.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200   -0.9270    0.7479 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259    0.6112   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.2786   -1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -0.2773   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    0.7468   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    0.2486   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -0.1013   -1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -0.6191   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    0.4526   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281   -0.0323   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638   -0.4122   -1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2779   -1.0410   -0.7207 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3535    0.0978    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9948    0.4236    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6690    1.3216    2.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9823   -0.1682    2.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    1.3051    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    0.1847    2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.5972    2.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613    0.9575   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774    1.4410    0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286    1.1850   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788   -0.4217   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -0.5131   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -1.2199   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    1.6328   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.9622    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   -0.5525    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    1.1359    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    0.8264   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -0.9024   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -1.5562   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -0.9388   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081    1.4063   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    0.5591    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -0.8908    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3028    0.8595    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613   -1.2626   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222    0.3943   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3641   -0.4090    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4751    1.0689   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629    0.4705    2.7417 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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 20 46  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      17.504  10.106   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.503   9.336   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      14.836  11.646   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0      32.174   9.336   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      36.175  10.106   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      34.842   7.796   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
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   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0244052
HETATM    1  O1  UNL     1       7.903  -1.211   2.207  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.058  -0.284   2.199  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.460   1.037   2.068  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.624  -0.646   2.334  1.00  0.00           C  
HETATM    5  S1  UNL     1       4.820  -0.927   0.748  1.00  0.00           S  
HETATM    6  C3  UNL     1       4.726   0.611  -0.205  1.00  0.00           C  
HETATM    7  C4  UNL     1       4.042   0.279  -1.512  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.665  -0.277  -1.245  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.856   0.747  -0.520  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.450   0.249  -0.216  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.300  -0.101  -1.456  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.674  -0.619  -1.124  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.431   0.453  -0.386  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.828  -0.032  -0.019  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.664  -0.412  -1.184  1.00  0.00           C  
HETATM   16  S2  UNL     1      -6.278  -1.041  -0.721  1.00  0.00           S  
HETATM   17  C13 UNL     1      -7.354   0.098   0.107  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.995   0.424   1.506  1.00  0.00           C  
HETATM   19  O3  UNL     1      -7.669   1.322   2.121  1.00  0.00           O  
HETATM   20  O4  UNL     1      -5.982  -0.168   2.222  1.00  0.00           O  
HETATM   21  H1  UNL     1       8.229   1.305   1.434  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.098   0.185   2.885  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.531  -1.597   2.932  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.761   0.957  -0.497  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.277   1.441   0.339  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.929   1.185  -2.144  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.679  -0.422  -2.089  1.00  0.00           H  
HETATM   28  H8  UNL     1       2.235  -0.513  -2.258  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.753  -1.220  -0.642  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.757   1.633  -1.169  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.322   0.962   0.445  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.465  -0.552   0.545  1.00  0.00           H  
HETATM   33  H13 UNL     1      -0.046   1.136   0.278  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.411   0.826  -2.070  1.00  0.00           H  
HETATM   35  H15 UNL     1       0.227  -0.902  -2.012  1.00  0.00           H  
HETATM   36  H16 UNL     1      -1.606  -1.556  -0.505  1.00  0.00           H  
HETATM   37  H17 UNL     1      -2.206  -0.939  -2.050  1.00  0.00           H  
HETATM   38  H18 UNL     1      -2.408   1.406  -0.901  1.00  0.00           H  
HETATM   39  H19 UNL     1      -1.916   0.559   0.615  1.00  0.00           H  
HETATM   40  H20 UNL     1      -3.712  -0.891   0.659  1.00  0.00           H  
HETATM   41  H21 UNL     1      -4.303   0.860   0.484  1.00  0.00           H  
HETATM   42  H22 UNL     1      -4.161  -1.263  -1.743  1.00  0.00           H  
HETATM   43  H23 UNL     1      -4.722   0.394  -1.951  1.00  0.00           H  
HETATM   44  H24 UNL     1      -8.364  -0.409   0.183  1.00  0.00           H  
HETATM   45  H25 UNL     1      -7.475   1.069  -0.433  1.00  0.00           H  
HETATM   46  H26 UNL     1      -5.363   0.471   2.742  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   21
CONECT    4    5   22   23
CONECT    5    6
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   17
CONECT   17   18   44   45
CONECT   18   19   19   20
CONECT   20   46
END

HMDB0244052
     RDKit          3D
1,10-Bis(carboxymethylthio)decane
 46 45  0  0  0  0  0  0  0  0999 V2000
    7.9034   -1.2108    2.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0579   -0.2835    2.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4596    1.0370    2.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239   -0.6458    2.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200   -0.9270    0.7479 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259    0.6112   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.2786   -1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -0.2773   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    0.7468   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    0.2486   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -0.1013   -1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -0.6191   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    0.4526   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281   -0.0323   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638   -0.4122   -1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2779   -1.0410   -0.7207 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3535    0.0978    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9948    0.4236    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6690    1.3216    2.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9823   -0.1682    2.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    1.3051    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    0.1847    2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.5972    2.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613    0.9575   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774    1.4410    0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286    1.1850   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788   -0.4217   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -0.5131   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -1.2199   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    1.6328   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.9622    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   -0.5525    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    1.1359    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    0.8264   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -0.9024   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -1.5562   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -0.9388   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081    1.4063   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    0.5591    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -0.8908    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3028    0.8595    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613   -1.2626   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222    0.3943   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3641   -0.4090    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4751    1.0689   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629    0.4705    2.7417 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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 20 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,10-Bis(carboxymethylthiodecane)	HMDB
3-Thiadicarboxylic acid	HMDB
BCMTD	HMDB

Chemical Formula

C₁₄H₂₆O₄S₂

Average Molecular Weight

322.48

Monoisotopic Molecular Weight

322.127251665

IUPAC Name

2-({10-[(carboxymethyl)sulfanyl]decyl}sulfanyl)acetic acid

Traditional Name

({10-[(carboxymethyl)sulfanyl]decyl}sulfanyl)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CSCCCCCCCCCCSCC(O)=O

InChI Identifier

InChI=1S/C14H26O4S2/c15-13(16)11-19-9-7-5-3-1-2-4-6-8-10-20-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)

InChI Key

YGPHOWJPGUHNSY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Fatty acid
Dicarboxylic acid or derivatives
Dialkylthioether
Sulfenyl compound
Thioether
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.58	ALOGPS
logP	3.65	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.28	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	85.49 m³·mol⁻¹	ChemAxon
Polarizability	37.89 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	168.738	30932474
DeepCCS	[M-H]-	164.794	30932474
DeepCCS	[M-2H]-	202.627	30932474
DeepCCS	[M+Na]+	178.29	30932474
AllCCS	[M+H]+	172.7	32859911
AllCCS	[M+H-H2O]+	170.2	32859911
AllCCS	[M+NH4]+	175.0	32859911
AllCCS	[M+Na]+	175.7	32859911
AllCCS	[M-H]-	178.2	32859911
AllCCS	[M+Na-2H]-	179.3	32859911
AllCCS	[M+HCOO]-	180.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,10-Bis(carboxymethylthio)decane	OC(=O)CSCCCCCCCCCCSCC(O)=O	4291.2	Standard polar	33892256
1,10-Bis(carboxymethylthio)decane	OC(=O)CSCCCCCCCCCCSCC(O)=O	2379.6	Standard non polar	33892256
1,10-Bis(carboxymethylthio)decane	OC(=O)CSCCCCCCCCCCSCC(O)=O	2819.6	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 - 1,10-Bis(carboxymethylthio)decane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9350000000-097c51d3913064c63246	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,10-Bis(carboxymethylthio)decane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,10-Bis(carboxymethylthio)decane GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,10-Bis(carboxymethylthio)decane GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,10-Bis(carboxymethylthio)decane GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,10-Bis(carboxymethylthio)decane GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - 1,10-Bis(carboxymethylthio)decane 10V, Positive-QTOF	splash10-0ab9-1289000000-83cbfc75afabad1a41a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,10-Bis(carboxymethylthio)decane 20V, Positive-QTOF	splash10-0a4l-1794000000-7c43e9e0c8dee5e8e13c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,10-Bis(carboxymethylthio)decane 40V, Positive-QTOF	splash10-000e-9200000000-75036372851213f64e04	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,10-Bis(carboxymethylthio)decane 10V, Negative-QTOF	splash10-00fr-2089000000-7535a27beb8d705843fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,10-Bis(carboxymethylthio)decane 20V, Negative-QTOF	splash10-0007-9000000000-7a0ac1bfe4ec3d132eb8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,10-Bis(carboxymethylthio)decane 40V, Negative-QTOF	splash10-0006-9000000000-9c907bea813e65657473	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

142071

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161757

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 1,10-Bis(carboxymethylthio)decane (HMDB0244052)

MOL for HMDB0244052 (1,10-Bis(carboxymethylthio)decane)

3D MOL for HMDB0244052 (1,10-Bis(carboxymethylthio)decane)

3D SDF for HMDB0244052 (1,10-Bis(carboxymethylthio)decane)

3D-SDF for HMDB0244052 (1,10-Bis(carboxymethylthio)decane)

PDB for HMDB0244052 (1,10-Bis(carboxymethylthio)decane)

3D PDB for HMDB0244052 (1,10-Bis(carboxymethylthio)decane)

SMILES for HMDB0244052 (1,10-Bis(carboxymethylthio)decane)

INCHI for HMDB0244052 (1,10-Bis(carboxymethylthio)decane)

Structure for HMDB0244052 (1,10-Bis(carboxymethylthio)decane)

3D Structure for HMDB0244052 (1,10-Bis(carboxymethylthio)decane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra