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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:23:38 UTC

Update Date

2022-11-23 21:39:02 UTC

HMDB ID

HMDB0251779

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,4-Dioctyl sulfosuccinic acid

Description

1,4-Dioctyl sulfosuccinic acid belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on 1,4-Dioctyl sulfosuccinic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,4-dioctyl sulfosuccinic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,4-Dioctyl sulfosuccinic 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

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


  Mrv1652309112111232D          

 28 27  0  0  0  0            999 V2000
   -0.1657   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471   -7.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825   -6.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503   -7.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2535   -7.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0976   -8.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330   -7.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6567   -8.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4362   -7.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0599   -8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8394   -8.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4630   -8.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2426   -8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8662   -8.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6458   -8.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7857   -6.4302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959   -6.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9756   -6.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9416   -5.6201    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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END

HMDB0251779
     RDKit          3D
Succinic acid, sulfo-, 1,4-dioctyl ester
 66 65  0  0  0  0  0  0  0  0999 V2000
    9.2176    1.3597    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3050    1.5079   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9799    0.1264   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000   -0.6825    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319   -0.0364    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    0.1330   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693   -1.2036   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -0.8699   -2.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -0.2247   -1.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384   -0.7895   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -1.9541   -0.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.0898   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852   -1.0022    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -0.1848    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -0.0075    2.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    0.3617    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    1.1172    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    0.3238    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4245    1.1626    2.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2547    1.6672    1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8129    0.5157    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6292    1.1483   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2300    0.0587   -1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1334   -0.8300   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -2.3706    0.0042 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.9505   -2.9428    1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -3.4770   -0.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   -1.7691   -1.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067    1.3900    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8561    2.2816    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8234    0.4315    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8332    2.0575   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251    2.0811    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9334   -0.3514   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312    0.1852   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.7304   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0112   -0.8332    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    0.9556    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529   -0.7480    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795    0.7831   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437    0.6638   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117   -1.6372   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974   -1.9239   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -1.7936   -2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652   -0.1796   -2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096    0.7153    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    0.3677   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -1.3009    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    2.0800    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    1.3849    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269   -0.0152    2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6386   -0.5954    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0398    0.4810    3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    1.9881    3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1380    2.1929    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6905    2.3426    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0184   -0.0709   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4458   -0.1328    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9349    1.7574   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4076    1.7712   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3723   -0.5555   -1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7587    0.5331   -2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3212   -0.4160    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1262   -0.9263   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7022   -1.8382   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -2.4430   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 13 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 28 66  1  0
M  END


  Mrv1652309112111232D          

 28 27  0  0  0  0            999 V2000
   -0.1657   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471   -7.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825   -6.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503   -7.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2535   -7.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0976   -8.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330   -7.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6567   -8.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4362   -7.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0599   -8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8394   -8.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4630   -8.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2426   -8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8662   -8.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6458   -8.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7857   -6.4302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959   -6.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9756   -6.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9416   -5.6201    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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251779

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O7S/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,23,24,25)

> <INCHI_KEY>
OXLXSOPFNVKUMU-UHFFFAOYSA-N

> <FORMULA>
C20H38O7S

> <MOLECULAR_WEIGHT>
422.58

> <EXACT_MASS>
422.233824738

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
48.1544991941016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-bis(octyloxy)-1,4-dioxobutane-2-sulfonic acid

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
5.3972651859999985

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9446045950580766

> <JCHEM_PKA_STRONGEST_BASIC>
-6.867253849027923

> <JCHEM_POLAR_SURFACE_AREA>
106.97000000000001

> <JCHEM_REFRACTIVITY>
107.61019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dioctyl sulfosuccinate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251779
     RDKit          3D
Succinic acid, sulfo-, 1,4-dioctyl ester
 66 65  0  0  0  0  0  0  0  0999 V2000
    9.2176    1.3597    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3050    1.5079   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9799    0.1264   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000   -0.6825    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319   -0.0364    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    0.1330   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693   -1.2036   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -0.8699   -2.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -0.2247   -1.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384   -0.7895   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -1.9541   -0.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.0898   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852   -1.0022    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -0.1848    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -0.0075    2.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    0.3617    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    1.1172    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    0.3238    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4245    1.1626    2.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2547    1.6672    1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8129    0.5157    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6292    1.1483   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2300    0.0587   -1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1334   -0.8300   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -2.3706    0.0042 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.9505   -2.9428    1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -3.4770   -0.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   -1.7691   -1.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067    1.3900    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8561    2.2816    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8234    0.4315    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8332    2.0575   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251    2.0811    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9334   -0.3514   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312    0.1852   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.7304   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0112   -0.8332    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    0.9556    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529   -0.7480    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795    0.7831   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437    0.6638   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117   -1.6372   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974   -1.9239   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -1.7936   -2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652   -0.1796   -2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096    0.7153    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    0.3677   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -1.3009    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    2.0800    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    1.3849    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269   -0.0152    2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6386   -0.5954    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0398    0.4810    3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    1.9881    3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1380    2.1929    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6905    2.3426    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0184   -0.0709   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4458   -0.1328    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9349    1.7574   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4076    1.7712   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3723   -0.5555   -1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7587    0.5331   -2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3212   -0.4160    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1262   -0.9263   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7022   -1.8382   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -2.4430   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 13 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 28 66  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.309 -11.499   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.146 -10.995   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310 -12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.765 -11.499   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.929 -12.507   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.384 -12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.549 -13.011   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.004 -12.507   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.168 -13.515   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.623 -13.011   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.914 -11.499   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.787 -14.019   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.242 -13.515   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.406 -14.524   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.115 -16.036   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      16.862 -14.019   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      18.026 -15.028   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.481 -14.524   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.645 -15.532   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.100 -15.028   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.264 -16.036   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.720 -15.532   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.884 -16.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.339 -16.036   0.000  0.00  0.00           C+0
HETATM   25  S   UNK     0      14.533 -12.003   0.000  0.00  0.00           S+0
HETATM   26  O   UNK     0      16.046 -12.294   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.021 -11.712   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.824 -10.491   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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   13   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0251779
HETATM    1  C1  UNL     1       9.218   1.360   0.940  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.305   1.508  -0.263  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.980   0.126  -0.783  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.300  -0.682   0.272  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.032  -0.036   0.706  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.058   0.133  -0.412  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.669  -1.204  -1.055  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.694  -0.870  -2.151  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.577  -0.225  -1.591  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.738  -0.789  -0.652  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.992  -1.954  -0.278  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.573  -0.090  -0.078  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.185  -1.002   0.835  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.341  -0.185   1.394  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.445  -0.008   2.627  1.00  0.00           O  
HETATM   16  O4  UNL     1      -2.274   0.362   0.548  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.354   1.117   1.023  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.252   0.324   1.919  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.424   1.163   2.425  1.00  0.00           C  
HETATM   20  C16 UNL     1      -6.255   1.667   1.277  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.813   0.516   0.467  1.00  0.00           C  
HETATM   22  C18 UNL     1      -7.629   1.148  -0.658  1.00  0.00           C  
HETATM   23  C19 UNL     1      -8.230   0.059  -1.525  1.00  0.00           C  
HETATM   24  C20 UNL     1      -9.133  -0.830  -0.704  1.00  0.00           C  
HETATM   25  S1  UNL     1      -0.953  -2.371   0.004  1.00  0.00           S  
HETATM   26  O5  UNL     1      -1.951  -2.943   1.014  1.00  0.00           O  
HETATM   27  O6  UNL     1      -0.048  -3.477  -0.345  1.00  0.00           O  
HETATM   28  O7  UNL     1      -1.851  -1.769  -1.269  1.00  0.00           O  
HETATM   29  H1  UNL     1       8.607   1.390   1.849  1.00  0.00           H  
HETATM   30  H2  UNL     1       9.856   2.282   0.949  1.00  0.00           H  
HETATM   31  H3  UNL     1       9.823   0.431   0.851  1.00  0.00           H  
HETATM   32  H4  UNL     1       8.833   2.058  -1.079  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.425   2.081   0.057  1.00  0.00           H  
HETATM   34  H6  UNL     1       8.933  -0.351  -1.128  1.00  0.00           H  
HETATM   35  H7  UNL     1       7.331   0.185  -1.691  1.00  0.00           H  
HETATM   36  H8  UNL     1       7.127  -1.730  -0.094  1.00  0.00           H  
HETATM   37  H9  UNL     1       8.011  -0.833   1.136  1.00  0.00           H  
HETATM   38  H10 UNL     1       6.180   0.956   1.170  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.553  -0.748   1.440  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.479   0.783  -1.199  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.144   0.664  -0.055  1.00  0.00           H  
HETATM   42  H14 UNL     1       5.612  -1.637  -1.454  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.297  -1.924  -0.313  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.386  -1.794  -2.716  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.165  -0.180  -2.875  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.010   0.715   0.581  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.074   0.368  -0.859  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.443  -1.301   1.668  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.031   2.080   1.482  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.973   1.385   0.117  1.00  0.00           H  
HETATM   51  H23 UNL     1      -3.727  -0.015   2.813  1.00  0.00           H  
HETATM   52  H24 UNL     1      -4.639  -0.595   1.417  1.00  0.00           H  
HETATM   53  H25 UNL     1      -6.040   0.481   3.053  1.00  0.00           H  
HETATM   54  H26 UNL     1      -4.987   1.988   3.008  1.00  0.00           H  
HETATM   55  H27 UNL     1      -7.138   2.193   1.717  1.00  0.00           H  
HETATM   56  H28 UNL     1      -5.690   2.343   0.628  1.00  0.00           H  
HETATM   57  H29 UNL     1      -6.018  -0.071  -0.033  1.00  0.00           H  
HETATM   58  H30 UNL     1      -7.446  -0.133   1.074  1.00  0.00           H  
HETATM   59  H31 UNL     1      -6.935   1.757  -1.258  1.00  0.00           H  
HETATM   60  H32 UNL     1      -8.408   1.771  -0.160  1.00  0.00           H  
HETATM   61  H33 UNL     1      -7.372  -0.556  -1.886  1.00  0.00           H  
HETATM   62  H34 UNL     1      -8.759   0.533  -2.372  1.00  0.00           H  
HETATM   63  H35 UNL     1      -9.321  -0.416   0.322  1.00  0.00           H  
HETATM   64  H36 UNL     1     -10.126  -0.926  -1.223  1.00  0.00           H  
HETATM   65  H37 UNL     1      -8.702  -1.838  -0.553  1.00  0.00           H  
HETATM   66  H38 UNL     1      -1.828  -2.443  -2.014  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   46   47
CONECT   13   14   25   48
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   49   50
CONECT   18   19   51   52
CONECT   19   20   53   54
CONECT   20   21   55   56
CONECT   21   22   57   58
CONECT   22   23   59   60
CONECT   23   24   61   62
CONECT   24   63   64   65
CONECT   25   26   26   27   27
CONECT   25   28
CONECT   28   66
END

HMDB0251779
     RDKit          3D
Succinic acid, sulfo-, 1,4-dioctyl ester
 66 65  0  0  0  0  0  0  0  0999 V2000
    9.2176    1.3597    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3050    1.5079   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9799    0.1264   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000   -0.6825    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319   -0.0364    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    0.1330   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693   -1.2036   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -0.8699   -2.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -0.2247   -1.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384   -0.7895   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -1.9541   -0.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.0898   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852   -1.0022    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -0.1848    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -0.0075    2.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    0.3617    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    1.1172    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    0.3238    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4245    1.1626    2.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2547    1.6672    1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8129    0.5157    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6292    1.1483   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2300    0.0587   -1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1334   -0.8300   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -2.3706    0.0042 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.9505   -2.9428    1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -3.4770   -0.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   -1.7691   -1.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067    1.3900    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8561    2.2816    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8234    0.4315    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8332    2.0575   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251    2.0811    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9334   -0.3514   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312    0.1852   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.7304   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0112   -0.8332    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    0.9556    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529   -0.7480    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795    0.7831   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437    0.6638   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117   -1.6372   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974   -1.9239   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -1.7936   -2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652   -0.1796   -2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096    0.7153    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    0.3677   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -1.3009    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    2.0800    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    1.3849    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269   -0.0152    2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6386   -0.5954    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0398    0.4810    3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    1.9881    3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1380    2.1929    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6905    2.3426    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0184   -0.0709   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4458   -0.1328    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9349    1.7574   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4076    1.7712   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3723   -0.5555   -1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7587    0.5331   -2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3212   -0.4160    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1262   -0.9263   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7022   -1.8382   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -2.4430   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
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  1 30  1  0
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  3 35  1  0
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  8 44  1  0
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 24 65  1  0
 28 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,4-Dioctyl sulfosuccinate	Generator
1,4-Dioctyl sulphosuccinate	Generator
1,4-Dioctyl sulphosuccinic acid	Generator
Succinate, sulfO-, 1,4-dioctyl ester	HMDB
Succinate, sulphO-, 1,4-dioctyl ester	HMDB
Succinic acid, sulphO-, 1,4-dioctyl ester	HMDB

Chemical Formula

C₂₀H₃₈O₇S

Average Molecular Weight

422.58

Monoisotopic Molecular Weight

422.233824738

IUPAC Name

1,4-bis(octyloxy)-1,4-dioxobutane-2-sulfonic acid

Traditional Name

dioctyl sulfosuccinate

CAS Registry Number

Not Available

SMILES

CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(O)(=O)=O

InChI Identifier

InChI=1S/C20H38O7S/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,23,24,25)

InChI Key

OXLXSOPFNVKUMU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Carboxylic acid ester
Carboxylic acid derivative
Organosulfur compound
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
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)

Source

Exogenous

Exogenous (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	2.6	ALOGPS
logP	5.4	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	-0.94	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	107.61 m³·mol⁻¹	ChemAxon
Polarizability	48.15 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	212.014	30932474
DeepCCS	[M-H]-	209.656	30932474
DeepCCS	[M-2H]-	242.543	30932474
DeepCCS	[M+Na]+	218.107	30932474
AllCCS	[M+H]+	205.7	32859911
AllCCS	[M+H-H2O]+	204.0	32859911
AllCCS	[M+NH4]+	207.2	32859911
AllCCS	[M+Na]+	207.7	32859911
AllCCS	[M-H]-	199.8	32859911
AllCCS	[M+Na-2H]-	201.3	32859911
AllCCS	[M+HCOO]-	203.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	22.2661 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.91 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3645.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	496.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	240.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	230.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	653.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1022.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1066.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	112.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2044.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	672.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1988.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	707.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	480.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	475.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	497.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Succinic acid, sulfo-, 1,4-dioctyl ester	CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(O)(=O)=O	4536.8	Standard polar	33892256
Succinic acid, sulfo-, 1,4-dioctyl ester	CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(O)(=O)=O	2536.6	Standard non polar	33892256
Succinic acid, sulfo-, 1,4-dioctyl ester	CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(O)(=O)=O	2879.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Succinic acid, sulfo-, 1,4-dioctyl ester,1TMS,isomer #1	CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O[Si](C)(C)C	2969.0	Semi standard non polar	33892256
Succinic acid, sulfo-, 1,4-dioctyl ester,1TMS,isomer #1	CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O[Si](C)(C)C	3125.1	Standard non polar	33892256
Succinic acid, sulfo-, 1,4-dioctyl ester,1TMS,isomer #1	CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O[Si](C)(C)C	3861.1	Standard polar	33892256
Succinic acid, sulfo-, 1,4-dioctyl ester,1TBDMS,isomer #1	CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3177.0	Semi standard non polar	33892256
Succinic acid, sulfo-, 1,4-dioctyl ester,1TBDMS,isomer #1	CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3359.7	Standard non polar	33892256
Succinic acid, sulfo-, 1,4-dioctyl ester,1TBDMS,isomer #1	CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3820.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Dioctyl sulfosuccinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03yl-5985000000-7e5b660560e7734b3d0f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Dioctyl sulfosuccinic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dioctyl sulfosuccinic acid 10V, Positive-QTOF	splash10-00di-0000900000-24f88bf2c2366683adaa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dioctyl sulfosuccinic acid 20V, Positive-QTOF	splash10-0c00-5942300000-26ea4c13aef9625fdd80	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dioctyl sulfosuccinic acid 40V, Positive-QTOF	splash10-0a4i-9310000000-3949bd2367202bb574fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dioctyl sulfosuccinic acid 10V, Negative-QTOF	splash10-00di-0160900000-2c6f0aa07578e89d4540	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dioctyl sulfosuccinic acid 20V, Negative-QTOF	splash10-0v59-1691200000-fc0b38b541b75b0d39b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dioctyl sulfosuccinic acid 40V, Negative-QTOF	splash10-0pe9-1940000000-48e8cf2bc28f86b6e702	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

14684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15426

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 1,4-Dioctyl sulfosuccinic acid (HMDB0251779)

MOL for HMDB0251779 (1,4-Dioctyl sulfosuccinic acid)

3D MOL for HMDB0251779 (1,4-Dioctyl sulfosuccinic acid)

3D SDF for HMDB0251779 (1,4-Dioctyl sulfosuccinic acid)

3D-SDF for HMDB0251779 (1,4-Dioctyl sulfosuccinic acid)

PDB for HMDB0251779 (1,4-Dioctyl sulfosuccinic acid)

3D PDB for HMDB0251779 (1,4-Dioctyl sulfosuccinic acid)

SMILES for HMDB0251779 (1,4-Dioctyl sulfosuccinic acid)

INCHI for HMDB0251779 (1,4-Dioctyl sulfosuccinic acid)

Structure for HMDB0251779 (1,4-Dioctyl sulfosuccinic acid)

3D Structure for HMDB0251779 (1,4-Dioctyl sulfosuccinic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra