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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:48:47 UTC

Update Date

2021-09-26 23:03:27 UTC

HMDB ID

HMDB0251454

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diphenyl-1-pyrenylphosphine

Description

Diphenyl-1-pyrenylphosphine belongs to the class of organic compounds known as phenylphosphines and derivatives. Phenylphosphines and derivatives are compounds containing a phenylphosphine, which consists of phosphine substituent bound to a phenyl group. Based on a literature review a significant number of articles have been published on Diphenyl-1-pyrenylphosphine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diphenyl-1-pyrenylphosphine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diphenyl-1-pyrenylphosphine 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

  Mrv1652309112110492D          

 29 34  0  0  0  0            999 V2000
   -3.3000    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.2211    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   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
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 14 29  1  0  0  0  0
M  END

HMDB0251454
     RDKit          3D
Diphenyl-1-pyrenylphosphine
 48 53  0  0  0  0  0  0  0  0999 V2000
   -3.9086   -3.9046    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -2.9794    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -1.8327    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -1.5586   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943   -0.0843   -0.5500 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    1.4207   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    2.1928   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582    3.3223   -1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353    3.7288   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078    2.9652    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110    1.8279    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439    0.1740    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774    0.5485    1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    0.7280    2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359    0.5416    1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    0.7227    2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5342    1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    0.1594    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9142   -0.0332   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604   -0.4053   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -0.5888   -2.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -0.3979   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -0.5763   -2.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -0.3858   -1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436   -0.0125   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    0.1684    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317   -0.0258   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -2.5028   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -3.6482   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4500   -4.8095    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388   -3.1502    2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -1.1194    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    1.9116   -2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6630    3.9315   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547    4.6092   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357    3.2731    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    1.2760    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    0.6765    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    1.0198    3.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145    1.0155    3.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609    0.6862    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8704    0.1090    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926   -0.5489   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -0.8849   -3.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652   -0.8675   -3.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -0.5270   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   -2.3150   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140   -4.3845   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 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 26  1  0
 26 27  2  0
  4 28  1  0
 28 29  2  0
 29  1  1  0
 11  6  1  0
 25 12  1  0
 26 15  1  0
 27 18  1  0
 27 22  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 28 47  1  0
 29 48  1  0
M  END

  Mrv1652309112110492D          

 29 34  0  0  0  0            999 V2000
   -3.3000    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.2211    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   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
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251454

> <DATABASE_NAME>
hmdb

> <SMILES>
C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H19P/c1-3-10-23(11-4-1)29(24-12-5-2-6-13-24)26-19-17-22-15-14-20-8-7-9-21-16-18-25(26)28(22)27(20)21/h1-19H

> <INCHI_KEY>
DSYGKYCYNVHCNQ-UHFFFAOYSA-N

> <FORMULA>
C28H19P

> <MOLECULAR_WEIGHT>
386.434

> <EXACT_MASS>
386.12243761

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
43.249358704060235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diphenyl(pyren-1-yl)phosphane

> <ALOGPS_LOGP>
8.52

> <JCHEM_LOGP>
7.430999999999999

> <ALOGPS_LOGS>
-9.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.456094125556989

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
122.28750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenyl(pyren-1-yl)phosphane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251454
     RDKit          3D
Diphenyl-1-pyrenylphosphine
 48 53  0  0  0  0  0  0  0  0999 V2000
   -3.9086   -3.9046    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -2.9794    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -1.8327    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -1.5586   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943   -0.0843   -0.5500 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    1.4207   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    2.1928   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582    3.3223   -1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353    3.7288   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078    2.9652    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110    1.8279    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439    0.1740    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774    0.5485    1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    0.7280    2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359    0.5416    1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    0.7227    2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5342    1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    0.1594    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9142   -0.0332   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604   -0.4053   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -0.5888   -2.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -0.3979   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -0.5763   -2.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -0.3858   -1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436   -0.0125   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    0.1684    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317   -0.0258   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -2.5028   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -3.6482   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4500   -4.8095    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388   -3.1502    2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -1.1194    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    1.9116   -2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6630    3.9315   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547    4.6092   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357    3.2731    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    1.2760    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    0.6765    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    1.0198    3.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145    1.0155    3.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609    0.6862    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8704    0.1090    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926   -0.5489   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -0.8849   -3.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652   -0.8675   -3.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -0.5270   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   -2.3150   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140   -4.3845   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 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 26  1  0
 26 27  2  0
  4 28  1  0
 28 29  2  0
 29  1  1  0
 11  6  1  0
 25 12  1  0
 26 15  1  0
 27 18  1  0
 27 22  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 28 47  1  0
 29 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.160   0.413   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.390   1.746   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.850   1.746   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080   0.413   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.850  -0.921   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.390  -0.921   0.000  0.00  0.00           C+0
HETATM    7  P   UNK     0      -1.540   0.413   0.000  0.00  0.00           P+0
HETATM    8  C   UNK     0      -0.770  -0.921   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.770  -0.921   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540  -2.255   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.770  -3.588   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.770  -3.588   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.540  -2.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.770   1.746   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.770   1.746   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.540   0.413   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.080   0.413   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.850   1.746   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.390   1.746   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.160   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.390   4.414   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.850   4.414   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.080   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.540   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.770   4.414   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.540   5.747   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.080   5.747   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.770   4.414   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.540   3.080   0.000  0.00  0.00           C+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   14                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    7   15   29                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23   15   25                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29                                                       
CONECT   29   28   14                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   68    0
END

COMPND    HMDB0251454
HETATM    1  C1  UNL     1      -3.909  -3.905   0.642  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.565  -2.979   1.606  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.874  -1.833   1.268  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.499  -1.559  -0.023  1.00  0.00           C  
HETATM    5  P1  UNL     1      -1.594  -0.084  -0.550  1.00  0.00           P  
HETATM    6  C5  UNL     1      -2.636   1.421  -0.550  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.767   2.193  -1.700  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.558   3.322  -1.674  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.235   3.729  -0.547  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.108   2.965   0.597  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.311   1.828   0.570  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.044   0.174   0.356  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.077   0.548   1.693  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.134   0.728   2.321  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.336   0.542   1.645  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.550   0.723   2.279  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.732   0.534   1.595  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.744   0.159   0.257  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.914  -0.033  -0.441  1.00  0.00           C  
HETATM   20  C19 UNL     1       5.960  -0.405  -1.769  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.754  -0.589  -2.412  1.00  0.00           C  
HETATM   22  C21 UNL     1       3.564  -0.398  -1.719  1.00  0.00           C  
HETATM   23  C22 UNL     1       2.336  -0.576  -2.344  1.00  0.00           C  
HETATM   24  C23 UNL     1       1.157  -0.386  -1.653  1.00  0.00           C  
HETATM   25  C24 UNL     1       1.144  -0.013  -0.321  1.00  0.00           C  
HETATM   26  C25 UNL     1       2.348   0.168   0.313  1.00  0.00           C  
HETATM   27  C26 UNL     1       3.532  -0.026  -0.392  1.00  0.00           C  
HETATM   28  C27 UNL     1      -2.852  -2.503  -0.991  1.00  0.00           C  
HETATM   29  C28 UNL     1      -3.540  -3.648  -0.669  1.00  0.00           C  
HETATM   30  H1  UNL     1      -4.450  -4.809   0.885  1.00  0.00           H  
HETATM   31  H2  UNL     1      -3.839  -3.150   2.641  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.614  -1.119   2.038  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.247   1.912  -2.628  1.00  0.00           H  
HETATM   34  H5  UNL     1      -3.663   3.932  -2.578  1.00  0.00           H  
HETATM   35  H6  UNL     1      -4.855   4.609  -0.518  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.636   3.273   1.494  1.00  0.00           H  
HETATM   37  H8  UNL     1      -3.255   1.276   1.499  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.026   0.677   2.159  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.142   1.020   3.362  1.00  0.00           H  
HETATM   40  H11 UNL     1       3.515   1.016   3.324  1.00  0.00           H  
HETATM   41  H12 UNL     1       5.661   0.686   2.128  1.00  0.00           H  
HETATM   42  H13 UNL     1       6.870   0.109   0.057  1.00  0.00           H  
HETATM   43  H14 UNL     1       6.893  -0.549  -2.290  1.00  0.00           H  
HETATM   44  H15 UNL     1       4.690  -0.885  -3.468  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.365  -0.868  -3.383  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.198  -0.527  -2.147  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.567  -2.315  -2.039  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.814  -4.384  -1.432  1.00  0.00           H  
CONECT    1    2    2   29   30
CONECT    2    3   31
CONECT    3    4    4   32
CONECT    4    5   28
CONECT    5    6   12
CONECT    6    7    7   11
CONECT    7    8   33
CONECT    8    9    9   34
CONECT    9   10   35
CONECT   10   11   11   36
CONECT   11   37
CONECT   12   13   13   25
CONECT   13   14   38
CONECT   14   15   15   39
CONECT   15   16   26
CONECT   16   17   17   40
CONECT   17   18   41
CONECT   18   19   19   27
CONECT   19   20   42
CONECT   20   21   21   43
CONECT   21   22   44
CONECT   22   23   23   27
CONECT   23   24   45
CONECT   24   25   25   46
CONECT   25   26
CONECT   26   27   27
CONECT   28   29   29   47
CONECT   29   48
END

HMDB0251454
     RDKit          3D
Diphenyl-1-pyrenylphosphine
 48 53  0  0  0  0  0  0  0  0999 V2000
   -3.9086   -3.9046    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -2.9794    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -1.8327    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -1.5586   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943   -0.0843   -0.5500 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    1.4207   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    2.1928   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582    3.3223   -1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353    3.7288   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078    2.9652    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110    1.8279    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439    0.1740    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774    0.5485    1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    0.7280    2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359    0.5416    1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    0.7227    2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5342    1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    0.1594    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9142   -0.0332   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604   -0.4053   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -0.5888   -2.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -0.3979   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -0.5763   -2.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -0.3858   -1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436   -0.0125   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    0.1684    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317   -0.0258   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -2.5028   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -3.6482   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4500   -4.8095    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388   -3.1502    2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -1.1194    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    1.9116   -2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6630    3.9315   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547    4.6092   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357    3.2731    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    1.2760    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    0.6765    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    1.0198    3.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145    1.0155    3.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609    0.6862    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8704    0.1090    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926   -0.5489   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -0.8849   -3.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652   -0.8675   -3.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -0.5270   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   -2.3150   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140   -4.3845   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 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 26  1  0
 26 27  2  0
  4 28  1  0
 28 29  2  0
 29  1  1  0
 11  6  1  0
 25 12  1  0
 26 15  1  0
 27 18  1  0
 27 22  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 28 47  1  0
 29 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₁₉P

Average Molecular Weight

386.434

Monoisotopic Molecular Weight

386.12243761

IUPAC Name

diphenyl(pyren-1-yl)phosphane

Traditional Name

diphenyl(pyren-1-yl)phosphane

CAS Registry Number

Not Available

SMILES

C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1

InChI Identifier

InChI=1S/C28H19P/c1-3-10-23(11-4-1)29(24-12-5-2-6-13-24)26-19-17-22-15-14-20-8-7-9-21-16-18-25(26)28(22)27(20)21/h1-19H

InChI Key

DSYGKYCYNVHCNQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylphosphines and derivatives. Phenylphosphines and derivatives are compounds containing a phenylphosphine, which consists of phosphine substituent bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylphosphines and derivatives

Direct Parent

Phenylphosphines and derivatives

Alternative Parents

Substituents

Triphenylphosphine
Pyrene
Phenanthrene
Naphthalene
Phenylphosphine
Phosphine
Organopnictogen compound
Hydrocarbon derivative
Organophosphorus compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	8.52	ALOGPS
logP	7.43	ChemAxon
logS	-9.2	ALOGPS
pKa (Strongest Basic)	-8.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	122.29 m³·mol⁻¹	ChemAxon
Polarizability	43.25 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.639	30932474
DeepCCS	[M-H]-	195.281	30932474
DeepCCS	[M-2H]-	228.94	30932474
DeepCCS	[M+Na]+	204.051	30932474
AllCCS	[M+H]+	194.8	32859911
AllCCS	[M+H-H2O]+	192.3	32859911
AllCCS	[M+NH4]+	197.2	32859911
AllCCS	[M+Na]+	197.8	32859911
AllCCS	[M-H]-	160.4	32859911
AllCCS	[M+Na-2H]-	157.9	32859911
AllCCS	[M+HCOO]-	155.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diphenyl-1-pyrenylphosphine	C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1	4880.3	Standard polar	33892256
Diphenyl-1-pyrenylphosphine	C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1	3412.7	Standard non polar	33892256
Diphenyl-1-pyrenylphosphine	C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1	3840.9	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 - Diphenyl-1-pyrenylphosphine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-4009000000-c3e3664ca231c4fd345a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diphenyl-1-pyrenylphosphine 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 - Diphenyl-1-pyrenylphosphine 10V, Positive-QTOF	splash10-000i-0009000000-8e5fd374274b54b4dfcd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl-1-pyrenylphosphine 20V, Positive-QTOF	splash10-000i-0009000000-8e5fd374274b54b4dfcd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl-1-pyrenylphosphine 40V, Positive-QTOF	splash10-0019-0409000000-173705455232f90925b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl-1-pyrenylphosphine 10V, Negative-QTOF	splash10-000i-0009000000-022c3f0a319055dd10d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl-1-pyrenylphosphine 20V, Negative-QTOF	splash10-000i-0009000000-022c3f0a319055dd10d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl-1-pyrenylphosphine 40V, Negative-QTOF	splash10-000i-0009000000-89cab23a931d486532d1	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

115544

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130626

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 Diphenyl-1-pyrenylphosphine (HMDB0251454)

MOL for HMDB0251454 (Diphenyl-1-pyrenylphosphine)

3D MOL for HMDB0251454 (Diphenyl-1-pyrenylphosphine)

3D SDF for HMDB0251454 (Diphenyl-1-pyrenylphosphine)

3D-SDF for HMDB0251454 (Diphenyl-1-pyrenylphosphine)

PDB for HMDB0251454 (Diphenyl-1-pyrenylphosphine)

3D PDB for HMDB0251454 (Diphenyl-1-pyrenylphosphine)

SMILES for HMDB0251454 (Diphenyl-1-pyrenylphosphine)

INCHI for HMDB0251454 (Diphenyl-1-pyrenylphosphine)

Structure for HMDB0251454 (Diphenyl-1-pyrenylphosphine)

3D Structure for HMDB0251454 (Diphenyl-1-pyrenylphosphine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra