Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:01:28 UTC

Update Date

2019-07-23 07:14:18 UTC

HMDB ID

HMDB0060420

Secondary Accession Numbers

HMDB60420

Metabolite Identification

Common Name

7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate

Description

7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate is an extremely strong acidic compound (based on its pKa).

Structure

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


  Mrv1652303102016592D          

 25 28  0  0  0  0            999 V2000
    0.4614    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    5.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422    4.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    3.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    4.6123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 11 10  2  0  0  0  0
 13  1  1  0  0  0  0
 14  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  2  0  0  0  0
 15 13  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 13  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 24 12  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  2  0  0  0  0
 25 23  2  0  0  0  0
 25 24  1  0  0  0  0
M  END

HMDB0060420
     RDKit          3D
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate
 41 44  0  0  0  0  0  0  0  0999 V2000
    2.4133    1.7626    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    1.1709    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    2.0612   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    3.4103    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927    4.3181    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516    3.9420   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556    2.5653   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    1.6529   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309    0.2843   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932   -0.0729   -0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -1.3426   -0.9663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200   -1.9591    0.6053 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.9707   -1.8637    1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374   -3.3929    0.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398   -1.0755    1.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971   -0.5755   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377   -1.9306   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -2.8429   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -2.4436   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -3.3497   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758   -3.0131    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -1.7061    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -0.7347    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -1.0854    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -0.1629   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    2.2172    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    1.3792   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    2.7676   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    3.7583    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865    5.3715    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909    4.6107   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318    2.2353   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489    0.5686   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641    0.3391   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -1.3792    2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -2.2900   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -3.8918   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -4.3917   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748   -3.7639    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -1.3485    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853    0.2010    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
  8  3  1  0
 25 16  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
M  END


  Mrv1652303102016592D          

 25 28  0  0  0  0            999 V2000
    0.4614    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    5.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422    4.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    3.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    4.6123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 11 10  2  0  0  0  0
 13  1  1  0  0  0  0
 14  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  2  0  0  0  0
 15 13  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 13  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 24 12  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  2  0  0  0  0
 25 23  2  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060420

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2C3=CC=CC=C3C=CC2=C(COS(O)(=O)=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O4S/c1-13-15-7-4-5-9-17(15)19(12-24-25(21,22)23)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3,(H,21,22,23)

> <INCHI_KEY>
WYUDBEMLROEPHR-UHFFFAOYSA-N

> <FORMULA>
C20H16O4S

> <MOLECULAR_WEIGHT>
352.404

> <EXACT_MASS>
352.07692969

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
37.087233325953434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(12-methyltetraphen-7-yl)methoxy]sulfonic acid

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
4.742733476

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0547776452466042

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
97.25749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12-methyltetraphen-7-yl)methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060420
     RDKit          3D
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate
 41 44  0  0  0  0  0  0  0  0999 V2000
    2.4133    1.7626    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    1.1709    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    2.0612   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    3.4103    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927    4.3181    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516    3.9420   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556    2.5653   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    1.6529   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309    0.2843   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932   -0.0729   -0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -1.3426   -0.9663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200   -1.9591    0.6053 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.9707   -1.8637    1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374   -3.3929    0.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398   -1.0755    1.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971   -0.5755   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377   -1.9306   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -2.8429   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -2.4436   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -3.3497   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758   -3.0131    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -1.7061    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -0.7347    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -1.0854    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -0.1629   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    2.2172    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    1.3792   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    2.7676   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    3.7583    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865    5.3715    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909    4.6107   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318    2.2353   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489    0.5686   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641    0.3391   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -1.3792    2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -2.2900   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -3.8918   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -4.3917   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748   -3.7639    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -1.3485    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853    0.2010    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
  8  3  1  0
 25 16  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0       0.861   1.043   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.180   2.789   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.171   1.625   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.398   1.916   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.902   3.371   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.675   4.244   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.886   1.625   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.659   1.916   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.894   4.535   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.659   5.990   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.147   6.281   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.877   6.863   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.365   2.498   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.163   4.535   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.877   2.789   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.155   3.371   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.382   4.244   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.861   5.117   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.373   5.408   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.357   3.662   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.398  10.065   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.349   8.106   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.439   9.114   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.390   7.154   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0       4.894   8.610   0.000  0.00  0.00           S+0
CONECT    1   13                                                            
CONECT    2    3    6                                                       
CONECT    3    2    8                                                       
CONECT    4    5    7                                                       
CONECT    5    4    9                                                       
CONECT    6    2   14                                                       
CONECT    7    4   15                                                       
CONECT    8    3   16                                                       
CONECT    9    5   17                                                       
CONECT   10   11   14                                                       
CONECT   11   10   18                                                       
CONECT   12   19   24                                                       
CONECT   13    1   15   20                                                  
CONECT   14    6   10   16                                                  
CONECT   15    7   13   17                                                  
CONECT   16    8   14   20                                                  
CONECT   17    9   15   19                                                  
CONECT   18   11   19   20                                                  
CONECT   19   12   17   18                                                  
CONECT   20   13   16   18                                                  
CONECT   21   25                                                            
CONECT   22   25                                                            
CONECT   23   25                                                            
CONECT   24   12   25                                                       
CONECT   25   21   22   23   24                                             
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0060420
HETATM    1  C1  UNL     1       2.413   1.763   0.260  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.069   1.171   0.151  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.020   2.061  -0.026  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.262   3.410   0.216  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.793   4.318   0.060  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.052   3.942  -0.310  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.256   2.565  -0.532  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.261   1.653  -0.388  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.531   0.284  -0.606  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.893  -0.073  -0.970  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.318  -1.343  -0.966  1.00  0.00           O  
HETATM   12  S1  UNL     1      -3.520  -1.959   0.605  1.00  0.00           S  
HETATM   13  O2  UNL     1      -4.971  -1.864   1.008  1.00  0.00           O  
HETATM   14  O3  UNL     1      -3.137  -3.393   0.668  1.00  0.00           O  
HETATM   15  O4  UNL     1      -2.540  -1.076   1.626  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.497  -0.575  -0.442  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.638  -1.931  -0.760  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.380  -2.843  -0.693  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.630  -2.444  -0.292  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.638  -3.350  -0.130  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.876  -3.013   0.352  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.073  -1.706   0.680  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.069  -0.735   0.531  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.848  -1.085   0.036  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.811  -0.163  -0.053  1.00  0.00           C  
HETATM   26  H1  UNL     1       2.717   2.217   1.176  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.179   1.379  -0.469  1.00  0.00           H  
HETATM   28  H3  UNL     1       2.292   2.768  -0.382  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.222   3.758   0.542  1.00  0.00           H  
HETATM   30  H5  UNL     1      -0.586   5.372   0.244  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.891   4.611  -0.443  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.232   2.235  -0.848  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.649   0.569  -0.375  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.064   0.339  -2.013  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.756  -1.379   2.564  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.563  -2.290  -1.165  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.254  -3.892  -0.946  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.460  -4.392  -0.395  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.675  -3.764   0.471  1.00  0.00           H  
HETATM   40  H15 UNL     1       5.013  -1.349   1.072  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.285   0.201   0.938  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   25
CONECT    3    4    8
CONECT    4    5    5   29
CONECT    5    6   30
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9    9
CONECT    9   10   16
CONECT   10   11   33   34
CONECT   11   12
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   35
CONECT   16   17   17   25
CONECT   17   18   36
CONECT   18   19   19   37
CONECT   19   20   24
CONECT   20   21   21   38
CONECT   21   22   39
CONECT   22   23   23   40
CONECT   23   24   41
CONECT   24   25   25
END

HMDB0060420
     RDKit          3D
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate
 41 44  0  0  0  0  0  0  0  0999 V2000
    2.4133    1.7626    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    1.1709    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    2.0612   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    3.4103    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927    4.3181    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516    3.9420   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556    2.5653   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    1.6529   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309    0.2843   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932   -0.0729   -0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -1.3426   -0.9663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200   -1.9591    0.6053 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.9707   -1.8637    1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374   -3.3929    0.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398   -1.0755    1.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971   -0.5755   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377   -1.9306   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -2.8429   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -2.4436   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -3.3497   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758   -3.0131    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -1.7061    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -0.7347    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -1.0854    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -0.1629   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    2.2172    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    1.3792   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    2.7676   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    3.7583    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865    5.3715    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909    4.6107   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318    2.2353   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489    0.5686   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641    0.3391   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -1.3792    2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -2.2900   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -3.8918   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -4.3917   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748   -3.7639    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -1.3485    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853    0.2010    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
  8  3  1  0
 25 16  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfuric acid	Generator
7-Hydroxymethyl-12-methylbenz[a]anthracene sulphate	Generator
7-Hydroxymethyl-12-methylbenz[a]anthracene sulphuric acid	Generator

Chemical Formula

C₂₀H₁₆O₄S

Average Molecular Weight

352.404

Monoisotopic Molecular Weight

352.07692969

IUPAC Name

[(12-methyltetraphen-7-yl)methoxy]sulfonic acid

Traditional Name

(12-methyltetraphen-7-yl)methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC1=C2C3=CC=CC=C3C=CC2=C(COS(O)(=O)=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C20H16O4S/c1-13-15-7-4-5-9-17(15)19(12-24-25(21,22)23)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3,(H,21,22,23)

InChI Key

WYUDBEMLROEPHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Anthracene
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

phenanthrenes (CHEBI:82560 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060420)
Cell membrane (HMDB: HMDB0060420)

Source

Endogenous

Endogenous (HMDB: HMDB0060420)

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Lagomorph

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Poultry

Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)

Equine

Horse (FooDB: FOOD00378)

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

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
Water Solubility	0.00022 g/L	ALOGPS
logP	1.75	ALOGPS
logP	4.74	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.26 m³·mol⁻¹	ChemAxon
Polarizability	37.09 Å³	ChemAxon
Number of Rings	4	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
DarkChem	[M+H]+	177.758	31661259
DarkChem	[M-H]-	178.761	31661259
DeepCCS	[M-2H]-	217.391	30932474
DeepCCS	[M+Na]+	193.642	30932474
AllCCS	[M+H]+	182.0	32859911
AllCCS	[M+H-H2O]+	178.8	32859911
AllCCS	[M+NH4]+	185.0	32859911
AllCCS	[M+Na]+	185.8	32859911
AllCCS	[M-H]-	180.7	32859911
AllCCS	[M+Na-2H]-	179.7	32859911
AllCCS	[M+HCOO]-	178.9	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.	8.52 minutes	32390414
Predicted by Siyang on May 30, 2022	18.7709 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.12 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2786.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	567.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	234.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	278.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	368.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	883.4 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	811.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	70.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1329.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	760.9 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	2165.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	449.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	464.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	460.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	324.7 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	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate	CC1=C2C3=CC=CC=C3C=CC2=C(COS(O)(=O)=O)C2=CC=CC=C12	5490.4	Standard polar	33892256
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate	CC1=C2C3=CC=CC=C3C=CC2=C(COS(O)(=O)=O)C2=CC=CC=C12	2536.5	Standard non polar	33892256
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate	CC1=C2C3=CC=CC=C3C=CC2=C(COS(O)(=O)=O)C2=CC=CC=C12	3466.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate,1TMS,isomer #1	CC1=C2C=CC=CC2=C(COS(=O)(=O)O[Si](C)(C)C)C2=CC=C3C=CC=CC3=C12	3314.9	Semi standard non polar	33892256
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate,1TMS,isomer #1	CC1=C2C=CC=CC2=C(COS(=O)(=O)O[Si](C)(C)C)C2=CC=C3C=CC=CC3=C12	3060.4	Standard non polar	33892256
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate,1TMS,isomer #1	CC1=C2C=CC=CC2=C(COS(=O)(=O)O[Si](C)(C)C)C2=CC=C3C=CC=CC3=C12	4406.3	Standard polar	33892256
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate,1TBDMS,isomer #1	CC1=C2C=CC=CC2=C(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=C3C=CC=CC3=C12	3526.3	Semi standard non polar	33892256
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate,1TBDMS,isomer #1	CC1=C2C=CC=CC2=C(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=C3C=CC=CC3=C12	3323.6	Standard non polar	33892256
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate,1TBDMS,isomer #1	CC1=C2C=CC=CC2=C(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=C3C=CC=CC3=C12	4279.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi9-0195000000-e7afd68dd9b77930e34c	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene 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 - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 10V, Positive-QTOF	splash10-0udi-0039000000-151485bd3ca1b6711f30	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 20V, Positive-QTOF	splash10-0a4i-0091000000-3e3d6dd40a781b1c285e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 40V, Positive-QTOF	splash10-002f-0190000000-638940977196caff0230	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 10V, Negative-QTOF	splash10-0udi-1019000000-4f365a976fb467bd3619	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 20V, Negative-QTOF	splash10-0udl-3094000000-a9ecd1edf6d529c98e9a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 40V, Negative-QTOF	splash10-0006-8090000000-f59242b0053dbaf9b1fc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 10V, Positive-QTOF	splash10-0pbc-0094000000-073c37ee328996b6aee1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 20V, Positive-QTOF	splash10-0a4i-0090000000-a37de5d38963ca9f4b5d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 40V, Positive-QTOF	splash10-0a4i-0090000000-5b70fb5846fe36e1e2c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 10V, Negative-QTOF	splash10-0udi-0009000000-3500b36d633cd8092bab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 20V, Negative-QTOF	splash10-0udi-0009000000-2779e6ba4468c916e4eb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 40V, Negative-QTOF	splash10-0002-9021000000-fa67d2e21affee6e984c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

FDB034582

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C19562

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54611

PDB ID

Not Available

ChEBI ID

82560

Food Biomarker Ontology

Not Available

VMH ID

M01195

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details

1. Bile salt sulfotransferase

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfonation of steroids and bile acids in the liver and adrenal glands.
Gene Name:: SULT2A1
Uniprot ID:: Q06520
Molecular weight:: 33779.57

Reactions

7-Hydroxymethyl-12-methylbenz[a]anthracene + Phosphoadenosine phosphosulfate → 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate + Adenosine 3',5'-diphosphate	details

Showing metabocard for 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate (HMDB0060420)

MOL for HMDB0060420 (7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate)

3D MOL for HMDB0060420 (7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate)

3D SDF for HMDB0060420 (7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate)

3D-SDF for HMDB0060420 (7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate)

PDB for HMDB0060420 (7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate)

3D PDB for HMDB0060420 (7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate)

SMILES for HMDB0060420 (7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate)

INCHI for HMDB0060420 (7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate)

Structure for HMDB0060420 (7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate)

3D Structure for HMDB0060420 (7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions