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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:31:39 UTC

Update Date

2021-09-26 22:57:16 UTC

HMDB ID

HMDB0247522

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Santowhite

Description

Santowhite, also known as santowhite powder, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on Santowhite. This compound has been identified in human blood as reported by (PMID: 31557052 ). Santowhite is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Santowhite 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


  Mrv1533004241523592D          

 28 29  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END

HMDB0247522
     RDKit          3D
Santowhite
 66 67  0  0  0  0  0  0  0  0999 V2000
    0.6789    5.1514    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    3.7722    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    2.8730   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560    1.4992   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175    1.1912   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974    0.0456   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570   -0.3970   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277   -1.6262    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -2.2102    1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009   -1.3274    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -2.6925   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599    0.3220   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479   -0.0760   -1.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    1.4447   -1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    1.8981   -1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086    3.0868   -2.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.4097   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -0.2610    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -1.2679    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -1.8981    1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412   -1.7657    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041   -3.3618    1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -1.2976    2.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587   -1.6671   -0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -2.6840   -0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -1.0532   -1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -0.0187   -1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    0.6123   -2.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    5.3106   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    5.2926    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    5.9333    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    3.8112    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950    3.2941    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    2.7371    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218    3.4067   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    1.4249    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -0.5390    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084   -2.5207    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -1.4999    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -3.1338    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -0.7886    2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033   -0.7616    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296   -2.3071    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683   -3.5722    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8241   -2.3957   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934   -3.0273   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6564    0.4198   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491    2.0472   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970    3.3165   -3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    2.9359   -2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    4.0282   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678    0.0661    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098   -2.3335    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -0.7043    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510   -2.2294    2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9307   -3.9897    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615   -3.6088    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -3.6157    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -1.8249    3.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   -0.2370    2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -1.4670    2.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625   -2.9771   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -1.3652   -2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    0.4560   -3.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    1.6460   -3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    0.0706   -3.8427 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 15  5  1  0
 27 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  6 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
M  END


  Mrv1533004241523592D          

 28 29  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247522

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(C1=CC(=C(O)C=C1C)C(C)(C)C)C1=CC(=C(O)C=C1C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O2/c1-10-11-18(19-14-21(25(4,5)6)23(27)12-16(19)2)20-15-22(26(7,8)9)24(28)13-17(20)3/h12-15,18,27-28H,10-11H2,1-9H3

> <INCHI_KEY>
PFANXOISJYKQRP-UHFFFAOYSA-N

> <FORMULA>
C26H38O2

> <MOLECULAR_WEIGHT>
382.588

> <EXACT_MASS>
382.287180464

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.70825779826893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
8.751020946

> <ALOGPS_LOGS>
-6.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.116328149583337

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.508023831986124

> <JCHEM_PKA_STRONGEST_BASIC>
-5.0213114463810635

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
120.92179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
santowhite powder

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247522
     RDKit          3D
Santowhite
 66 67  0  0  0  0  0  0  0  0999 V2000
    0.6789    5.1514    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    3.7722    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    2.8730   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560    1.4992   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175    1.1912   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974    0.0456   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570   -0.3970   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277   -1.6262    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -2.2102    1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009   -1.3274    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -2.6925   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599    0.3220   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479   -0.0760   -1.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    1.4447   -1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    1.8981   -1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086    3.0868   -2.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.4097   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -0.2610    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -1.2679    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -1.8981    1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412   -1.7657    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041   -3.3618    1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -1.2976    2.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587   -1.6671   -0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -2.6840   -0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -1.0532   -1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -0.0187   -1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    0.6123   -2.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    5.3106   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    5.2926    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    5.9333    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    3.8112    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950    3.2941    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    2.7371    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218    3.4067   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    1.4249    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -0.5390    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084   -2.5207    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -1.4999    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -3.1338    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -0.7886    2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033   -0.7616    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296   -2.3071    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683   -3.5722    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8241   -2.3957   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934   -3.0273   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6564    0.4198   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491    2.0472   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970    3.3165   -3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    2.9359   -2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    4.0282   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678    0.0661    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098   -2.3335    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -0.7043    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510   -2.2294    2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9307   -3.9897    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615   -3.6088    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -3.6157    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -1.8249    3.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   -0.2370    2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -1.4670    2.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625   -2.9771   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -1.3652   -2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    0.4560   -3.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    1.6460   -3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    0.0706   -3.8427 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 15  5  1  0
 27 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  6 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.898  -6.724   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.438  -4.056   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.208   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.128   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    8                                                            
CONECT   13    7   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    4   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   20                                                            
CONECT   25   19   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0247522
HETATM    1  C1  UNL     1       0.679   5.151   0.744  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.104   3.772   0.765  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.783   2.873  -0.279  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.256   1.499  -0.344  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.117   1.191  -0.696  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.697   0.046  -0.107  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.957  -0.397  -0.312  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.428  -1.626   0.382  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.341  -2.210   1.256  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.601  -1.327   1.294  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.876  -2.693  -0.576  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.760   0.322  -1.168  1.00  0.00           C  
HETATM   13  O1  UNL     1      -5.048  -0.076  -1.415  1.00  0.00           O  
HETATM   14  C13 UNL     1      -3.244   1.445  -1.767  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.927   1.898  -1.547  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.409   3.087  -2.219  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.254   0.410  -0.507  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.868  -0.261   0.565  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.791  -1.268   0.420  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.365  -1.898   1.628  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.841  -1.766   1.717  1.00  0.00           C  
HETATM   22  C21 UNL     1       3.004  -3.362   1.616  1.00  0.00           C  
HETATM   23  C22 UNL     1       2.784  -1.298   2.898  1.00  0.00           C  
HETATM   24  C23 UNL     1       3.159  -1.667  -0.822  1.00  0.00           C  
HETATM   25  O2  UNL     1       4.092  -2.684  -0.947  1.00  0.00           O  
HETATM   26  C24 UNL     1       2.597  -1.053  -1.896  1.00  0.00           C  
HETATM   27  C25 UNL     1       1.649  -0.019  -1.752  1.00  0.00           C  
HETATM   28  C26 UNL     1       1.081   0.612  -2.940  1.00  0.00           C  
HETATM   29  H1  UNL     1       1.089   5.311  -0.297  1.00  0.00           H  
HETATM   30  H2  UNL     1       1.477   5.293   1.500  1.00  0.00           H  
HETATM   31  H3  UNL     1      -0.125   5.933   0.844  1.00  0.00           H  
HETATM   32  H4  UNL     1      -0.967   3.811   0.547  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.195   3.294   1.777  1.00  0.00           H  
HETATM   34  H6  UNL     1       1.819   2.737   0.192  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.022   3.407  -1.184  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.122   1.425   0.838  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.064  -0.539   0.581  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.508  -2.521   0.619  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.057  -1.500   2.070  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.798  -3.134   1.720  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.298  -0.789   2.202  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.403  -0.762   0.786  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.030  -2.307   1.612  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.168  -3.572   0.036  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.824  -2.396  -1.114  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.093  -3.027  -1.263  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.656   0.420  -2.028  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.849   2.047  -2.454  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.197   3.316  -3.029  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.536   2.936  -2.881  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.420   4.028  -1.682  1.00  0.00           H  
HETATM   52  H24 UNL     1       1.568   0.066   1.575  1.00  0.00           H  
HETATM   53  H25 UNL     1       5.410  -2.333   0.951  1.00  0.00           H  
HETATM   54  H26 UNL     1       5.187  -0.704   1.795  1.00  0.00           H  
HETATM   55  H27 UNL     1       5.151  -2.229   2.700  1.00  0.00           H  
HETATM   56  H28 UNL     1       3.931  -3.990   1.744  1.00  0.00           H  
HETATM   57  H29 UNL     1       2.262  -3.609   2.406  1.00  0.00           H  
HETATM   58  H30 UNL     1       2.636  -3.616   0.605  1.00  0.00           H  
HETATM   59  H31 UNL     1       3.255  -1.825   3.756  1.00  0.00           H  
HETATM   60  H32 UNL     1       3.081  -0.237   2.973  1.00  0.00           H  
HETATM   61  H33 UNL     1       1.702  -1.467   2.941  1.00  0.00           H  
HETATM   62  H34 UNL     1       4.363  -2.977  -1.874  1.00  0.00           H  
HETATM   63  H35 UNL     1       2.885  -1.365  -2.896  1.00  0.00           H  
HETATM   64  H36 UNL     1      -0.005   0.456  -3.093  1.00  0.00           H  
HETATM   65  H37 UNL     1       1.430   1.646  -3.120  1.00  0.00           H  
HETATM   66  H38 UNL     1       1.514   0.071  -3.843  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   17   36
CONECT    5    6    6   15
CONECT    6    7   37
CONECT    7    8   12   12
CONECT    8    9   10   11
CONECT    9   38   39   40
CONECT   10   41   42   43
CONECT   11   44   45   46
CONECT   12   13   14
CONECT   13   47
CONECT   14   15   15   48
CONECT   15   16
CONECT   16   49   50   51
CONECT   17   18   18   27
CONECT   18   19   52
CONECT   19   20   24   24
CONECT   20   21   22   23
CONECT   21   53   54   55
CONECT   22   56   57   58
CONECT   23   59   60   61
CONECT   24   25   26
CONECT   25   62
CONECT   26   27   27   63
CONECT   27   28
CONECT   28   64   65   66
END

HMDB0247522
     RDKit          3D
Santowhite
 66 67  0  0  0  0  0  0  0  0999 V2000
    0.6789    5.1514    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    3.7722    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    2.8730   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560    1.4992   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175    1.1912   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974    0.0456   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570   -0.3970   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277   -1.6262    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -2.2102    1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009   -1.3274    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -2.6925   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599    0.3220   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479   -0.0760   -1.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    1.4447   -1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    1.8981   -1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086    3.0868   -2.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.4097   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -0.2610    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -1.2679    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -1.8981    1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412   -1.7657    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041   -3.3618    1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -1.2976    2.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587   -1.6671   -0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -2.6840   -0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -1.0532   -1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -0.0187   -1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    0.6123   -2.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    5.3106   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    5.2926    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    5.9333    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    3.8112    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950    3.2941    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    2.7371    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218    3.4067   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    1.4249    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -0.5390    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084   -2.5207    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -1.4999    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -3.1338    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -0.7886    2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033   -0.7616    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296   -2.3071    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683   -3.5722    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8241   -2.3957   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934   -3.0273   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6564    0.4198   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491    2.0472   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970    3.3165   -3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    2.9359   -2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    4.0282   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678    0.0661    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098   -2.3335    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -0.7043    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510   -2.2294    2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9307   -3.9897    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615   -3.6088    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -3.6157    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -1.8249    3.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   -0.2370    2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -1.4670    2.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625   -2.9771   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -1.3652   -2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    0.4560   -3.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    1.6460   -3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    0.0706   -3.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 28 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4'-Butylidenebis(3-methyl-6-tert-butylphenol)	HMDB
Santowhite powder	HMDB

Chemical Formula

C₂₆H₃₈O₂

Average Molecular Weight

382.588

Monoisotopic Molecular Weight

382.287180464

IUPAC Name

2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol

Traditional Name

santowhite powder

CAS Registry Number

Not Available

SMILES

CCCC(C1=CC(=C(O)C=C1C)C(C)(C)C)C1=CC(=C(O)C=C1C)C(C)(C)C

InChI Identifier

InChI=1S/C26H38O2/c1-10-11-18(19-14-21(25(4,5)6)23(27)12-16(19)2)20-15-22(26(7,8)9)24(28)13-17(20)3/h12-15,18,27-28H,10-11H2,1-9H3

InChI Key

PFANXOISJYKQRP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenylpropane
M-cresol
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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)

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	7.22	ALOGPS
logP	8.75	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	10.51	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.92 m³·mol⁻¹	ChemAxon
Polarizability	46.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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
DeepCCS	[M+H]+	206.008	30932474
DeepCCS	[M-H]-	203.65	30932474
DeepCCS	[M-2H]-	237.708	30932474
DeepCCS	[M+Na]+	212.838	30932474
AllCCS	[M+H]+	193.1	32859911
AllCCS	[M+H-H2O]+	190.5	32859911
AllCCS	[M+NH4]+	195.5	32859911
AllCCS	[M+Na]+	196.2	32859911
AllCCS	[M-H]-	207.4	32859911
AllCCS	[M+Na-2H]-	207.6	32859911
AllCCS	[M+HCOO]-	207.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Santowhite	CCCC(C1=CC(=C(O)C=C1C)C(C)(C)C)C1=CC(=C(O)C=C1C)C(C)(C)C	3581.1	Standard polar	33892256
Santowhite	CCCC(C1=CC(=C(O)C=C1C)C(C)(C)C)C1=CC(=C(O)C=C1C)C(C)(C)C	2840.2	Standard non polar	33892256
Santowhite	CCCC(C1=CC(=C(O)C=C1C)C(C)(C)C)C1=CC(=C(O)C=C1C)C(C)(C)C	2561.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Santowhite GC-MS (Non-derivatized) - 70eV, Positive	splash10-0170-4019000000-b384ef6e84daff92bbe3	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Santowhite GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Santowhite GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Santowhite GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Santowhite GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Santowhite GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santowhite 10V, Positive-QTOF	splash10-001i-0009000000-f2243e044867f71665e5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santowhite 20V, Positive-QTOF	splash10-001i-1019000000-312c4b5d14c543246ef5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santowhite 40V, Positive-QTOF	splash10-05tf-2159000000-4c248f01299602bc3e27	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santowhite 10V, Negative-QTOF	splash10-001i-0009000000-6eb29d239aa49e8f4c03	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santowhite 20V, Negative-QTOF	splash10-001i-0009000000-bb687a265cc82ec91bdc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santowhite 40V, Negative-QTOF	splash10-03y0-0319000000-08cedda10ffe136bf94c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santowhite 10V, Positive-QTOF	splash10-01q9-0429000000-131d0171dd9415d5986d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santowhite 20V, Positive-QTOF	splash10-0059-0968000000-12a879072579753d77bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santowhite 40V, Positive-QTOF	splash10-0a6r-3943000000-fde1e1288bae5c440e08	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santowhite 10V, Negative-QTOF	splash10-001i-0009000000-a3fdda692d4ef708e9b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santowhite 20V, Negative-QTOF	splash10-001i-0109000000-b726b7c242062d393aef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santowhite 40V, Negative-QTOF	splash10-01rj-0928000000-50b432521e3c426a762f	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

6556

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6815

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 Santowhite (HMDB0247522)

MOL for HMDB0247522 (Santowhite)

3D MOL for HMDB0247522 (Santowhite)

3D SDF for HMDB0247522 (Santowhite)

3D-SDF for HMDB0247522 (Santowhite)

PDB for HMDB0247522 (Santowhite)

3D PDB for HMDB0247522 (Santowhite)

SMILES for HMDB0247522 (Santowhite)

INCHI for HMDB0247522 (Santowhite)

Structure for HMDB0247522 (Santowhite)

3D Structure for HMDB0247522 (Santowhite)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra