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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:51:00 UTC

Update Date

2021-09-26 22:52:38 UTC

HMDB ID

HMDB0244709

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-

Description

Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-, also known as 4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonate, belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review a significant number of articles have been published on Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphas)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)- 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

  Mrv1652309102123512D          

 25 26  0  0  0  0            999 V2000
    0.9059   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END

HMDB0244709
     RDKit          3D
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-
 44 45  0  0  0  0  0  0  0  0999 V2000
   -3.5244   -1.6520    0.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -0.6983    0.2182 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7150   -1.6274   -0.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    0.3369    1.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931    0.3370   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076    1.4499   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367    0.9274    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838    0.0747   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.4775    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -1.6874    1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259   -2.2268    1.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -1.5092    2.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476   -0.2819    1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068    0.4315    1.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827    0.3200    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256    1.0711    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8998    0.9434   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8401    0.0654   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928   -0.6936   -1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374   -0.5542   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854    0.2112    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177    1.0683   -2.0090 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.4138    1.8466   -3.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9001   -0.0462   -2.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311    2.0197   -0.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673   -2.5717   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379    0.1308    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762   -0.2877   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409    2.0096   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009    2.1539    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    0.4313    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318    1.8371    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205    0.7208   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -0.7549   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -2.2333    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862   -3.1812    2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290   -1.9192    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    1.7749    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008    1.5259    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6717   -0.0354   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -1.3715   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -1.1364   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    1.1821    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8433    2.0764   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  2  0
  5 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 21  9  1  0
 20 15  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 25 44  1  0
M  END

  Mrv1652309102123512D          

 25 26  0  0  0  0            999 V2000
    0.9059   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244709

> <DATABASE_NAME>
hmdb

> <SMILES>
OP(O)(=O)C(CCCC1=CC(OC2=CC=CC=C2)=CC=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)

> <INCHI_KEY>
RCGCZPXSRLLKCK-UHFFFAOYSA-N

> <FORMULA>
C16H19O7PS

> <MOLECULAR_WEIGHT>
386.35

> <EXACT_MASS>
386.058911124

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.94086186689004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
2.2690140936666667

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.5980780309385363

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1073604600359532

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6921212226753295

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
92.11129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244709
     RDKit          3D
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-
 44 45  0  0  0  0  0  0  0  0999 V2000
   -3.5244   -1.6520    0.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -0.6983    0.2182 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7150   -1.6274   -0.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    0.3369    1.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931    0.3370   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076    1.4499   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367    0.9274    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838    0.0747   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.4775    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -1.6874    1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259   -2.2268    1.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -1.5092    2.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476   -0.2819    1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068    0.4315    1.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827    0.3200    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256    1.0711    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8998    0.9434   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8401    0.0654   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928   -0.6936   -1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374   -0.5542   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854    0.2112    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177    1.0683   -2.0090 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.4138    1.8466   -3.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9001   -0.0462   -2.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311    2.0197   -0.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673   -2.5717   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379    0.1308    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762   -0.2877   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409    2.0096   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009    2.1539    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    0.4313    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318    1.8371    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205    0.7208   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -0.7549   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -2.2333    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862   -3.1812    2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290   -1.9192    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    1.7749    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008    1.5259    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6717   -0.0354   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -1.3715   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -1.1364   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    1.1821    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8433    2.0764   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  2  0
  5 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 21  9  1  0
 20 15  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 25 44  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       1.691  -7.026   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.921  -5.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.691  -4.358   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.231  -4.358   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.692   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.231  -7.026   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -3.025   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.231  -1.691   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.691  -1.691   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.921  -0.357   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.691   0.976   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.231   0.976   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.357   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.541   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.311   3.644   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.851   3.644   0.000  0.00  0.00           C+0
HETATM   18  P   UNK     0       8.621   4.977   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       9.391   6.311   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.955   4.207   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.287   5.747   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0       8.621   2.310   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0       7.287   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.955   3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.391   0.976   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   17   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0244709
HETATM    1  O1  UNL     1      -3.524  -1.652   0.866  1.00  0.00           O  
HETATM    2  P1  UNL     1      -4.506  -0.698   0.218  1.00  0.00           P  
HETATM    3  O2  UNL     1      -5.715  -1.627  -0.523  1.00  0.00           O  
HETATM    4  O3  UNL     1      -5.168   0.337   1.391  1.00  0.00           O  
HETATM    5  C1  UNL     1      -3.693   0.337  -1.027  1.00  0.00           C  
HETATM    6  C2  UNL     1      -2.908   1.450  -0.409  1.00  0.00           C  
HETATM    7  C3  UNL     1      -1.837   0.927   0.506  1.00  0.00           C  
HETATM    8  C4  UNL     1      -0.884   0.075  -0.243  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.208  -0.478   0.547  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.082  -1.687   1.171  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.126  -2.227   1.932  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.301  -1.509   2.046  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.448  -0.282   1.422  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.607   0.431   1.531  1.00  0.00           O  
HETATM   15  C10 UNL     1       4.683   0.320   0.664  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.826   1.071   0.832  1.00  0.00           C  
HETATM   17  C12 UNL     1       6.900   0.943  -0.054  1.00  0.00           C  
HETATM   18  C13 UNL     1       6.840   0.065  -1.113  1.00  0.00           C  
HETATM   19  C14 UNL     1       5.693  -0.694  -1.288  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.637  -0.554  -0.399  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.385   0.211   0.678  1.00  0.00           C  
HETATM   22  S1  UNL     1      -5.018   1.068  -2.009  1.00  0.00           S  
HETATM   23  O5  UNL     1      -4.414   1.847  -3.116  1.00  0.00           O  
HETATM   24  O6  UNL     1      -5.900  -0.046  -2.488  1.00  0.00           O  
HETATM   25  O7  UNL     1      -5.931   2.020  -0.965  1.00  0.00           O  
HETATM   26  H1  UNL     1      -5.667  -2.572  -0.265  1.00  0.00           H  
HETATM   27  H2  UNL     1      -4.838   0.131   2.300  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.076  -0.288  -1.664  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.441   2.010  -1.273  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.601   2.154   0.116  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.308   0.431   1.377  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.332   1.837   0.935  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.421   0.721  -1.045  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.360  -0.755  -0.801  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.840  -2.233   1.071  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.986  -3.181   2.407  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.129  -1.919   2.640  1.00  0.00           H  
HETATM   38  H13 UNL     1       5.935   1.775   1.639  1.00  0.00           H  
HETATM   39  H14 UNL     1       7.801   1.526   0.066  1.00  0.00           H  
HETATM   40  H15 UNL     1       7.672  -0.035  -1.802  1.00  0.00           H  
HETATM   41  H16 UNL     1       5.669  -1.372  -2.120  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.752  -1.136  -0.530  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.547   1.182   0.204  1.00  0.00           H  
HETATM   44  H19 UNL     1      -6.843   2.076  -1.343  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   26
CONECT    4   27
CONECT    5    6   22   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   10   21
CONECT   10   11   35
CONECT   11   12   12   36
CONECT   12   13   37
CONECT   13   14   21   21
CONECT   14   15
CONECT   15   16   16   20
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   18   19   40
CONECT   19   20   20   41
CONECT   20   42
CONECT   21   43
CONECT   22   23   23   24   24
CONECT   22   25
CONECT   25   44
END

HMDB0244709
     RDKit          3D
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-
 44 45  0  0  0  0  0  0  0  0999 V2000
   -3.5244   -1.6520    0.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -0.6983    0.2182 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7150   -1.6274   -0.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    0.3369    1.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931    0.3370   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076    1.4499   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367    0.9274    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838    0.0747   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.4775    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -1.6874    1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259   -2.2268    1.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -1.5092    2.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476   -0.2819    1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068    0.4315    1.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827    0.3200    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256    1.0711    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8998    0.9434   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8401    0.0654   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928   -0.6936   -1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374   -0.5542   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854    0.2112    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177    1.0683   -2.0090 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.4138    1.8466   -3.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9001   -0.0462   -2.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311    2.0197   -0.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673   -2.5717   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379    0.1308    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762   -0.2877   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409    2.0096   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009    2.1539    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    0.4313    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318    1.8371    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205    0.7208   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -0.7549   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -2.2333    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862   -3.1812    2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290   -1.9192    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    1.7749    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008    1.5259    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6717   -0.0354   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -1.3715   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -1.1364   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    1.1821    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8433    2.0764   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  2  0
  5 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 21  9  1  0
 20 15  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 25 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(3-Phenoxyphenyl)-1-phosphonobutane-1-sulfonate	HMDB
4-(3-Phenoxyphenyl)-1-phosphonobutane-1-sulphonate	HMDB
4-(3-Phenoxyphenyl)-1-phosphonobutane-1-sulphonic acid	HMDB

Chemical Formula

C₁₆H₁₉O₇PS

Average Molecular Weight

386.35

Monoisotopic Molecular Weight

386.058911124

IUPAC Name

4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid

Traditional Name

4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

OP(O)(=O)C(CCCC1=CC(OC2=CC=CC=C2)=CC=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)

InChI Key

RCGCZPXSRLLKCK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Phenoxy compound
Phenol ether
Organophosphonic acid
Organophosphonic acid derivative
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Ether
Organosulfur compound
Organic oxide
Organic oxygen compound
Organooxygen compound
Organophosphorus compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.94	ALOGPS
logP	2.27	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	92.11 m³·mol⁻¹	ChemAxon
Polarizability	35.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	175.522	30932474
DeepCCS	[M-H]-	173.164	30932474
DeepCCS	[M-2H]-	206.05	30932474
DeepCCS	[M+Na]+	181.615	30932474
AllCCS	[M+H]+	183.8	32859911
AllCCS	[M+H-H2O]+	181.3	32859911
AllCCS	[M+NH4]+	186.1	32859911
AllCCS	[M+Na]+	186.8	32859911
AllCCS	[M-H]-	177.6	32859911
AllCCS	[M+Na-2H]-	177.6	32859911
AllCCS	[M+HCOO]-	177.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-	OP(O)(=O)C(CCCC1=CC(OC2=CC=CC=C2)=CC=C1)S(O)(=O)=O	4653.7	Standard polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-	OP(O)(=O)C(CCCC1=CC(OC2=CC=CC=C2)=CC=C1)S(O)(=O)=O	2855.7	Standard non polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-	OP(O)(=O)C(CCCC1=CC(OC2=CC=CC=C2)=CC=C1)S(O)(=O)=O	3288.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)P(=O)(O)O	3240.2	Semi standard non polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)P(=O)(O)O	3006.2	Standard non polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)P(=O)(O)O	4633.3	Standard polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O	3266.3	Semi standard non polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O	3057.6	Standard non polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O	4358.7	Standard polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,2TMS,isomer #1	C[Si](C)(C)OP(=O)(O)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O[Si](C)(C)C	3181.0	Semi standard non polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,2TMS,isomer #1	C[Si](C)(C)OP(=O)(O)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O[Si](C)(C)C	3121.4	Standard non polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,2TMS,isomer #1	C[Si](C)(C)OP(=O)(O)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O[Si](C)(C)C	4058.0	Standard polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O	3203.0	Semi standard non polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O	3161.6	Standard non polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O	3854.6	Standard polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O[Si](C)(C)C	3141.6	Semi standard non polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O[Si](C)(C)C	3226.3	Standard non polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O[Si](C)(C)C	3650.0	Standard polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)P(=O)(O)O	3498.6	Semi standard non polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)P(=O)(O)O	3256.1	Standard non polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)P(=O)(O)O	4586.5	Standard polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O	3517.0	Semi standard non polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O	3288.8	Standard non polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O	4484.3	Standard polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3643.3	Semi standard non polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3601.3	Standard non polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O[Si](C)(C)C(C)(C)C	4125.7	Standard polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O	3640.7	Semi standard non polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O	3618.7	Standard non polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O	4059.0	Standard polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3749.5	Semi standard non polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3934.0	Standard non polar	33892256
Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3827.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-9838000000-00221d165c9fc55ab5d2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)- 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 - Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)- 10V, Positive-QTOF	splash10-000i-0009000000-830ead7169e8c0e80db5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)- 20V, Positive-QTOF	splash10-03di-1292000000-22b8df474339a606148f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)- 40V, Positive-QTOF	splash10-00gl-4971000000-4acb2cd8056dda41e54e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)- 10V, Negative-QTOF	splash10-000i-6009000000-21b5a3b7bc65813386cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)- 20V, Negative-QTOF	splash10-004i-9002000000-e06a6e6671b82ae64d21	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)- 40V, Negative-QTOF	splash10-0006-9210000000-8bfa0295d9cfa6c7285a	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

8180119

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10004539

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 Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)- (HMDB0244709)

MOL for HMDB0244709 (Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-)

3D MOL for HMDB0244709 (Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-)

3D SDF for HMDB0244709 (Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-)

3D-SDF for HMDB0244709 (Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-)

PDB for HMDB0244709 (Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-)

3D PDB for HMDB0244709 (Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-)

SMILES for HMDB0244709 (Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-)

INCHI for HMDB0244709 (Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-)

Structure for HMDB0244709 (Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-)

3D Structure for HMDB0244709 (Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra