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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:45:47 UTC

Update Date

2022-03-07 02:55:22 UTC

HMDB ID

HMDB0037511

Secondary Accession Numbers

HMDB37511

Metabolite Identification

Common Name

Butyl oleate sulfate

Description

Butyl oleate sulfate 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 very few articles have been published on Butyl oleate sulfate.

Structure

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


  Mrv0541 02241220562D          

 29 28  0  0  0  0            999 V2000
   -3.5131   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   -3.9849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881   -4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  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  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
 15 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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0037511
     RDKit          3D
Butyl oleate sulfate
 71 70  0  0  0  0  0  0  0  0999 V2000
   10.1543    2.4031    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0887    2.8369    2.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7399    2.2313    1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512    0.7398    1.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5012    0.1591    1.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227    0.3086    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513    1.0067   -0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   -0.3368    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538    0.0420   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906   -0.6358   -1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -0.3385   -2.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -1.0392   -2.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402   -2.5271   -2.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013   -3.1894   -2.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140   -2.6429   -1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -3.5053   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   -3.1396    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795   -1.7329    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892   -1.3750   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412    0.0683   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2831    0.4201    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5193   -0.3853    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2960   -0.0844    1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8137    1.3025    1.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697    2.2951    2.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5278    3.8220    2.1735 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.0294    3.7627    2.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9638    4.5656    3.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1815    4.6760    0.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    1.8196    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6316    3.3054    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9464    1.8688    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9413    3.9493    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3734    2.6034    3.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3247    2.6070    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306    2.5835    2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834    0.3305    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4654    0.3475    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    0.0490    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -1.4129    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    1.1222   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152   -0.3772   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487   -1.7363   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -0.3540   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    0.7430   -2.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -0.6928   -3.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -0.6563   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556   -0.7731   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -2.7839   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -2.8852   -3.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -4.2714   -2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -2.9207   -3.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035   -1.5847   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -4.5874   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643   -3.4710    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   -3.7827    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -1.5924    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -1.0150    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0305   -2.0262   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576   -1.5758   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1381    0.2489   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371    0.6922   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071    0.2150    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318    1.5178    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1893   -0.3778   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1873   -1.4632    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2028   -0.7603    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7170   -0.4109    2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3451    1.3468    2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6167    1.5239    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9902    4.9299    0.2721 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  2  0
  6  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  2  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
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 29 71  1  0
M  END


  Mrv0541 02241220562D          

 29 28  0  0  0  0            999 V2000
   -3.5131   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   -3.9849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881   -4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  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  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
 15 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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037511

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOC(=O)CCCCCCC\C=C\CCCCCCCCOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O6S/c1-2-3-20-27-22(23)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-28-29(24,25)26/h4-5H,2-3,6-21H2,1H3,(H,24,25,26)/b5-4+

> <INCHI_KEY>
DCFGGGCMICWSJX-SNAWJCMRSA-N

> <FORMULA>
C22H42O6S

> <MOLECULAR_WEIGHT>
434.63

> <EXACT_MASS>
434.270209766

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
52.87610879860578

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(9E)-18-butoxy-18-oxooctadec-9-en-1-yl]oxy}sulfonic acid

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
6.8718986730000005

> <ALOGPS_LOGS>
-6.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.450853998543658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032728693786881

> <JCHEM_POLAR_SURFACE_AREA>
89.90000000000002

> <JCHEM_REFRACTIVITY>
117.96539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(9E)-18-butoxy-18-oxooctadec-9-en-1-yl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037511
     RDKit          3D
Butyl oleate sulfate
 71 70  0  0  0  0  0  0  0  0999 V2000
   10.1543    2.4031    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0887    2.8369    2.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7399    2.2313    1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512    0.7398    1.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5012    0.1591    1.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227    0.3086    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513    1.0067   -0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   -0.3368    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538    0.0420   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906   -0.6358   -1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -0.3385   -2.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -1.0392   -2.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402   -2.5271   -2.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013   -3.1894   -2.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140   -2.6429   -1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -3.5053   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   -3.1396    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795   -1.7329    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892   -1.3750   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412    0.0683   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2831    0.4201    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5193   -0.3853    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2960   -0.0844    1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8137    1.3025    1.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697    2.2951    2.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5278    3.8220    2.1735 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.0294    3.7627    2.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9638    4.5656    3.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1815    4.6760    0.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    1.8196    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6316    3.3054    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9464    1.8688    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9413    3.9493    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3734    2.6034    3.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3247    2.6070    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306    2.5835    2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834    0.3305    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4654    0.3475    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    0.0490    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -1.4129    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    1.1222   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152   -0.3772   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487   -1.7363   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -0.3540   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    0.7430   -2.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -0.6928   -3.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -0.6563   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556   -0.7731   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -2.7839   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -2.8852   -3.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -4.2714   -2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -2.9207   -3.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035   -1.5847   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -4.5874   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643   -3.4710    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   -3.7827    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -1.5924    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -1.0150    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0305   -2.0262   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576   -1.5758   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1381    0.2489   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371    0.6922   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071    0.2150    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318    1.5178    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1893   -0.3778   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1873   -1.4632    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2028   -0.7603    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7170   -0.4109    2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3451    1.3468    2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6167    1.5239    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9902    4.9299    0.2721 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  2  0
  6  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  2  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
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 29 71  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -6.558  -6.105   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0      -5.788  -7.438   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -7.122  -8.208   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.018  -8.772   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.454  -6.668   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.121  -7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.787  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.453  -7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.881  -6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.214  -7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.548  -6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.882  -7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.215  -6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.549  -7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.883  -6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.216  -7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.550  -6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.884  -7.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.217  -6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.551  -7.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.885  -6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.218  -7.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.552  -6.668   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      19.552  -5.128   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      20.886  -7.438   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      22.219  -6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.553  -7.438   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.887  -6.668   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.221  -7.438   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    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                                                       
CONECT   12   11   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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0037511
HETATM    1  C1  UNL     1      10.154   2.403   1.254  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.089   2.837   2.204  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.740   2.231   1.892  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.751   0.740   1.943  1.00  0.00           C  
HETATM    5  O1  UNL     1       6.501   0.159   1.655  1.00  0.00           O  
HETATM    6  C5  UNL     1       5.823   0.309   0.467  1.00  0.00           C  
HETATM    7  O2  UNL     1       6.351   1.007  -0.421  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.492  -0.337   0.226  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.054   0.042  -1.172  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.691  -0.636  -1.382  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.141  -0.339  -2.737  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.782  -1.039  -2.858  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.940  -2.527  -2.690  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.401  -3.189  -2.848  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.314  -2.643  -1.776  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.803  -3.505  -0.923  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.707  -3.140   0.172  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.180  -1.733   0.240  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.089  -1.375  -0.884  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.541   0.068  -0.835  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.283   0.420   0.419  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.519  -0.385   0.612  1.00  0.00           C  
HETATM   23  C21 UNL     1      -7.296  -0.084   1.841  1.00  0.00           C  
HETATM   24  C22 UNL     1      -7.814   1.303   1.984  1.00  0.00           C  
HETATM   25  O3  UNL     1      -6.870   2.295   2.012  1.00  0.00           O  
HETATM   26  S1  UNL     1      -7.528   3.822   2.173  1.00  0.00           S  
HETATM   27  O4  UNL     1      -9.029   3.763   2.300  1.00  0.00           O  
HETATM   28  O5  UNL     1      -6.964   4.566   3.350  1.00  0.00           O  
HETATM   29  O6  UNL     1      -7.182   4.676   0.769  1.00  0.00           O  
HETATM   30  H1  UNL     1       9.766   1.820   0.394  1.00  0.00           H  
HETATM   31  H2  UNL     1      10.632   3.305   0.820  1.00  0.00           H  
HETATM   32  H3  UNL     1      10.946   1.869   1.807  1.00  0.00           H  
HETATM   33  H4  UNL     1       8.941   3.949   2.157  1.00  0.00           H  
HETATM   34  H5  UNL     1       9.373   2.603   3.240  1.00  0.00           H  
HETATM   35  H6  UNL     1       7.325   2.607   0.941  1.00  0.00           H  
HETATM   36  H7  UNL     1       7.031   2.583   2.688  1.00  0.00           H  
HETATM   37  H8  UNL     1       8.083   0.331   2.907  1.00  0.00           H  
HETATM   38  H9  UNL     1       8.465   0.347   1.161  1.00  0.00           H  
HETATM   39  H10 UNL     1       3.758   0.049   0.954  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.644  -1.413   0.345  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.996   1.122  -1.305  1.00  0.00           H  
HETATM   42  H13 UNL     1       4.715  -0.377  -1.945  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.949  -1.736  -1.345  1.00  0.00           H  
HETATM   44  H15 UNL     1       1.974  -0.354  -0.612  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.941   0.743  -2.837  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.787  -0.693  -3.557  1.00  0.00           H  
HETATM   47  H18 UNL     1       0.218  -0.656  -1.962  1.00  0.00           H  
HETATM   48  H19 UNL     1       0.256  -0.773  -3.773  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.264  -2.784  -1.637  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.682  -2.885  -3.428  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.246  -4.271  -2.742  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.847  -2.921  -3.829  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.504  -1.585  -1.736  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.525  -4.587  -1.022  1.00  0.00           H  
HETATM   55  H26 UNL     1      -2.264  -3.471   1.162  1.00  0.00           H  
HETATM   56  H27 UNL     1      -3.634  -3.783   0.030  1.00  0.00           H  
HETATM   57  H28 UNL     1      -3.654  -1.592   1.243  1.00  0.00           H  
HETATM   58  H29 UNL     1      -2.312  -1.015   0.260  1.00  0.00           H  
HETATM   59  H30 UNL     1      -5.030  -2.026  -0.857  1.00  0.00           H  
HETATM   60  H31 UNL     1      -3.658  -1.576  -1.858  1.00  0.00           H  
HETATM   61  H32 UNL     1      -5.138   0.249  -1.743  1.00  0.00           H  
HETATM   62  H33 UNL     1      -3.637   0.692  -0.887  1.00  0.00           H  
HETATM   63  H34 UNL     1      -4.607   0.215   1.286  1.00  0.00           H  
HETATM   64  H35 UNL     1      -5.432   1.518   0.414  1.00  0.00           H  
HETATM   65  H36 UNL     1      -7.189  -0.378  -0.274  1.00  0.00           H  
HETATM   66  H37 UNL     1      -6.187  -1.463   0.695  1.00  0.00           H  
HETATM   67  H38 UNL     1      -8.203  -0.760   1.817  1.00  0.00           H  
HETATM   68  H39 UNL     1      -6.717  -0.411   2.736  1.00  0.00           H  
HETATM   69  H40 UNL     1      -8.345   1.347   2.980  1.00  0.00           H  
HETATM   70  H41 UNL     1      -8.617   1.524   1.245  1.00  0.00           H  
HETATM   71  H42 UNL     1      -7.990   4.930   0.272  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   51   52
CONECT   15   16   16   53
CONECT   16   17   54
CONECT   17   18   55   56
CONECT   18   19   57   58
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   67   68
CONECT   24   25   69   70
CONECT   25   26
CONECT   26   27   27   28   28
CONECT   26   29
CONECT   29   71
END

HMDB0037511
     RDKit          3D
Butyl oleate sulfate
 71 70  0  0  0  0  0  0  0  0999 V2000
   10.1543    2.4031    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0887    2.8369    2.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7399    2.2313    1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512    0.7398    1.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5012    0.1591    1.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227    0.3086    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513    1.0067   -0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   -0.3368    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538    0.0420   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906   -0.6358   -1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -0.3385   -2.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -1.0392   -2.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402   -2.5271   -2.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013   -3.1894   -2.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140   -2.6429   -1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -3.5053   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   -3.1396    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795   -1.7329    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892   -1.3750   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412    0.0683   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2831    0.4201    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5193   -0.3853    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2960   -0.0844    1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8137    1.3025    1.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697    2.2951    2.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5278    3.8220    2.1735 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.0294    3.7627    2.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9638    4.5656    3.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1815    4.6760    0.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    1.8196    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6316    3.3054    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9464    1.8688    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9413    3.9493    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3734    2.6034    3.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3247    2.6070    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306    2.5835    2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834    0.3305    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4654    0.3475    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    0.0490    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -1.4129    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    1.1222   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152   -0.3772   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487   -1.7363   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -0.3540   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    0.7430   -2.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -0.6928   -3.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -0.6563   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556   -0.7731   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -2.7839   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -2.8852   -3.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -4.2714   -2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -2.9207   -3.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035   -1.5847   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -4.5874   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643   -3.4710    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   -3.7827    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -1.5924    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -1.0150    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0305   -2.0262   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576   -1.5758   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1381    0.2489   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371    0.6922   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071    0.2150    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318    1.5178    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1893   -0.3778   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1873   -1.4632    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2028   -0.7603    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7170   -0.4109    2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3451    1.3468    2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6167    1.5239    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9902    4.9299    0.2721 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  2  0
  6  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  2  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
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 29 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Butyl oleate sulphate	Generator
Butyl oleic acid sulfuric acid	Generator
Butyl oleic acid sulphuric acid	Generator
(Sulfooxy)-9-octadecenoic acid, 1-butyl ester	HMDB
1-Butyl (sulfooxy)-9-octadecenoate	HMDB
1-Butyl (sulfooxy)oleate	HMDB
1-Butyl (sulphooxy)-9-octadecenoate	HMDB
9-Octadecenoic acid, (sulfooxy)-, 1-butyl ester	HMDB
Butyl (sulfooxy)-9-octadecenoate, 9ci	HMDB
Butyl oleate, sulfated	HMDB
Butyl oleate, sulphated	HMDB
Sulfated butyl oleate	HMDB
{[(9E)-18-butoxy-18-oxooctadec-9-en-1-yl]oxy}sulfonate	Generator
{[(9E)-18-butoxy-18-oxooctadec-9-en-1-yl]oxy}sulphonate	Generator
{[(9E)-18-butoxy-18-oxooctadec-9-en-1-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₂₂H₄₂O₆S

Average Molecular Weight

434.63

Monoisotopic Molecular Weight

434.270209766

IUPAC Name

{[(9E)-18-butoxy-18-oxooctadec-9-en-1-yl]oxy}sulfonic acid

Traditional Name

[(9E)-18-butoxy-18-oxooctadec-9-en-1-yl]oxysulfonic acid

CAS Registry Number

38621-44-2

SMILES

CCCCOC(=O)CCCCCCC\C=C\CCCCCCCCOS(O)(=O)=O

InChI Identifier

InChI=1S/C22H42O6S/c1-2-3-20-27-22(23)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-28-29(24,25)26/h4-5H,2-3,6-21H2,1H3,(H,24,25,26)/b5-4+

InChI Key

DCFGGGCMICWSJX-SNAWJCMRSA-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
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0037511)

Exogenous

Food

Food (HMDB: HMDB0037511)

Exogenous (HMDB: HMDB0037511)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0037511)

Role

Biological role

Energy source (HMDB: HMDB0037511)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037511)

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	0.026 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	8.017 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.0e-05 g/L	ALOGPS
logP	3.81	ALOGPS
logP	6.87	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	117.97 m³·mol⁻¹	ChemAxon
Polarizability	52.88 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.813	31661259
DarkChem	[M-H]-	205.936	31661259
DeepCCS	[M+H]+	215.953	30932474
DeepCCS	[M-H]-	213.596	30932474
DeepCCS	[M-2H]-	246.539	30932474
DeepCCS	[M+Na]+	222.228	30932474
AllCCS	[M+H]+	211.8	32859911
AllCCS	[M+H-H2O]+	209.9	32859911
AllCCS	[M+NH4]+	213.6	32859911
AllCCS	[M+Na]+	214.1	32859911
AllCCS	[M-H]-	206.9	32859911
AllCCS	[M+Na-2H]-	209.6	32859911
AllCCS	[M+HCOO]-	212.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	12.01 minutes	32390414
Predicted by Siyang on May 30, 2022	26.0079 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.43 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3772.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	587.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	267.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	297.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	724.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1153.4 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	959.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	114.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2439.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	726.8 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	2147.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	797.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	537.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	532.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	600.0 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	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Butyl oleate sulfate	CCCCOC(=O)CCCCCCC\C=C\CCCCCCCCOS(O)(=O)=O	4419.2	Standard polar	33892256
Butyl oleate sulfate	CCCCOC(=O)CCCCCCC\C=C\CCCCCCCCOS(O)(=O)=O	2991.5	Standard non polar	33892256
Butyl oleate sulfate	CCCCOC(=O)CCCCCCC\C=C\CCCCCCCCOS(O)(=O)=O	3193.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Butyl oleate sulfate,1TMS,isomer #1	CCCCOC(=O)CCCCCCC/C=C/CCCCCCCCOS(=O)(=O)O[Si](C)(C)C	3271.8	Semi standard non polar	33892256
Butyl oleate sulfate,1TMS,isomer #1	CCCCOC(=O)CCCCCCC/C=C/CCCCCCCCOS(=O)(=O)O[Si](C)(C)C	3273.4	Standard non polar	33892256
Butyl oleate sulfate,1TBDMS,isomer #1	CCCCOC(=O)CCCCCCC/C=C/CCCCCCCCOS(=O)(=O)O[Si](C)(C)C(C)(C)C	3491.3	Semi standard non polar	33892256
Butyl oleate sulfate,1TBDMS,isomer #1	CCCCOC(=O)CCCCCCC/C=C/CCCCCCCCOS(=O)(=O)O[Si](C)(C)C(C)(C)C	3523.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl oleate sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-06ur-9747000000-9460ea698b410e3293f1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl oleate sulfate 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 - Butyl oleate sulfate 10V, Positive-QTOF	splash10-000i-5018900000-eefc8273bbadc9ce98af	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl oleate sulfate 20V, Positive-QTOF	splash10-0a4r-9076000000-92e52536046adaf521a5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl oleate sulfate 40V, Positive-QTOF	splash10-0a4i-9140000000-665588c7a17027d6e7d0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl oleate sulfate 10V, Negative-QTOF	splash10-053r-4009800000-618b24217b86c0f6c0a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl oleate sulfate 20V, Negative-QTOF	splash10-0a7j-6029100000-d8119a9836f71b38131c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl oleate sulfate 40V, Negative-QTOF	splash10-0a5a-9012000000-6880903885d477875f9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl oleate sulfate 10V, Positive-QTOF	splash10-000i-0019700000-7fbb6beef778a6799b4e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl oleate sulfate 20V, Positive-QTOF	splash10-0cds-7059200000-687f586e5d162e78aa14	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl oleate sulfate 40V, Positive-QTOF	splash10-0a4i-8940000000-de79315ac88d553a3d5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl oleate sulfate 10V, Negative-QTOF	splash10-001i-0002900000-af63813fcafb2adc030c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl oleate sulfate 20V, Negative-QTOF	splash10-053r-4009600000-b860123769edf28a6413	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl oleate sulfate 40V, Negative-QTOF	splash10-000t-9001000000-250170c43b17858fc4a5	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB016589

KNApSAcK ID

Not Available

Chemspider ID

4940556

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6435867

PDB ID

Not Available

ChEBI ID

175511

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1594381

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Butyl oleate sulfate (HMDB0037511)

MOL for HMDB0037511 (Butyl oleate sulfate)

3D MOL for HMDB0037511 (Butyl oleate sulfate)

3D SDF for HMDB0037511 (Butyl oleate sulfate)

3D-SDF for HMDB0037511 (Butyl oleate sulfate)

PDB for HMDB0037511 (Butyl oleate sulfate)

3D PDB for HMDB0037511 (Butyl oleate sulfate)

SMILES for HMDB0037511 (Butyl oleate sulfate)

INCHI for HMDB0037511 (Butyl oleate sulfate)

Structure for HMDB0037511 (Butyl oleate sulfate)

3D Structure for HMDB0037511 (Butyl oleate sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra