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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:29:18 UTC

Update Date

2021-09-26 23:11:39 UTC

HMDB ID

HMDB0256170

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pcera-1

Description

Pcera-1 belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review a significant number of articles have been published on Pcera-1. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pcera-1 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pcera-1 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

  Mrv1652309112118292D          

 26 26  0  0  0  0            999 V2000
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7487   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 O   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END

HMDB0256170
     RDKit          3D
Pcera-1
 56 56  0  0  0  0  0  0  0  0999 V2000
    6.7786    3.7522    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    4.1215    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034    2.8940    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    1.7412    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.5595    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    0.8539    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287   -0.3828    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835   -0.0816    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936    1.0555    0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -1.0877    0.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -0.8328    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648   -0.8909   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -1.9235   -1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -1.9830   -3.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181   -1.0248   -3.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115    0.0043   -2.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836    0.9577   -3.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2375    2.0372   -2.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418    0.0682   -1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -1.7852    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069   -1.3492    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -3.1086    0.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128   -4.0218    1.8496 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2180   -3.1303    2.9182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493   -5.1734    2.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306   -4.7975    1.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934    2.7889    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3160    4.5351    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103    3.5900    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343    4.9607    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885    4.4163    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    3.2199    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328    2.5846   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225    1.9730    2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    1.4492    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950    0.3058   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762   -0.3239    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    1.1549    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    1.6550    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -0.7097   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -1.1828    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -2.0099   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    0.1944    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875   -2.6773   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139   -2.8143   -3.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -1.1192   -4.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6539    1.6275   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1042    2.4856   -3.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    2.7584   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413    0.8752   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -1.6997    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485   -1.1654    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -0.3574    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157   -2.0108    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -6.0064    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373   -4.9700    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 11 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 19 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
 10 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 25 55  1  0
 26 56  1  0
M  END

  Mrv1652309112118292D          

 26 26  0  0  0  0            999 V2000
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7487   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 O   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256170

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(=O)NC(C(C)OP(O)(O)=O)C1=CC(OC)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H30NO6P/c1-4-5-6-7-8-12-17(20)19-18(14(2)25-26(21,22)23)15-10-9-11-16(13-15)24-3/h9-11,13-14,18H,4-8,12H2,1-3H3,(H,19,20)(H2,21,22,23)

> <INCHI_KEY>
WSWXSQNYFMZUDP-UHFFFAOYSA-N

> <FORMULA>
C18H30NO6P

> <MOLECULAR_WEIGHT>
387.413

> <EXACT_MASS>
387.181074688

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.81550496409551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[1-(3-methoxyphenyl)-1-octanamidopropan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.3462428126666666

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.518217545412719

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4915485704601328

> <JCHEM_PKA_STRONGEST_BASIC>
-1.14535327794855

> <JCHEM_POLAR_SURFACE_AREA>
105.09

> <JCHEM_REFRACTIVITY>
99.32449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1-(3-methoxyphenyl)-1-octanamidopropan-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256170
     RDKit          3D
Pcera-1
 56 56  0  0  0  0  0  0  0  0999 V2000
    6.7786    3.7522    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    4.1215    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034    2.8940    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    1.7412    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.5595    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    0.8539    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287   -0.3828    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835   -0.0816    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936    1.0555    0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -1.0877    0.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -0.8328    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648   -0.8909   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -1.9235   -1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -1.9830   -3.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181   -1.0248   -3.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115    0.0043   -2.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836    0.9577   -3.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2375    2.0372   -2.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418    0.0682   -1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -1.7852    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069   -1.3492    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -3.1086    0.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128   -4.0218    1.8496 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2180   -3.1303    2.9182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493   -5.1734    2.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306   -4.7975    1.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934    2.7889    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3160    4.5351    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103    3.5900    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343    4.9607    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885    4.4163    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    3.2199    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328    2.5846   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225    1.9730    2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    1.4492    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950    0.3058   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762   -0.3239    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    1.1549    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    1.6550    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -0.7097   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -1.1828    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -2.0099   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    0.1944    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875   -2.6773   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139   -2.8143   -3.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -1.1192   -4.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6539    1.6275   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1042    2.4856   -3.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    2.7584   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413    0.8752   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -1.6997    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485   -1.1654    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -0.3574    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157   -2.0108    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -6.0064    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373   -4.9700    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 11 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 19 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
 10 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 25 55  1  0
 26 56  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       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      16.004 -12.320   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      22.673 -11.550   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      16.004  -7.700   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      17.544  -7.700   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.464  -7.700   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.004  -6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   14   19                                                       
CONECT   19   18                                                            
CONECT   20   11   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0256170
HETATM    1  C1  UNL     1       6.779   3.752   0.667  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.318   4.121   0.757  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.503   2.894   0.378  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.775   1.741   1.290  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.956   0.560   0.869  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.495   0.854   0.922  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.729  -0.383   0.488  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.283  -0.082   0.546  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.094   1.056   0.921  1.00  0.00           O  
HETATM   10  N1  UNL     1      -0.643  -1.088   0.176  1.00  0.00           N  
HETATM   11  C9  UNL     1      -2.050  -0.833   0.220  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.565  -0.891  -1.172  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.167  -1.924  -1.998  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.645  -1.983  -3.305  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.518  -1.025  -3.806  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.912   0.004  -2.976  1.00  0.00           C  
HETATM   17  O2  UNL     1      -4.784   0.958  -3.483  1.00  0.00           O  
HETATM   18  C15 UNL     1      -5.238   2.037  -2.717  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.442   0.068  -1.681  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.787  -1.785   1.131  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.207  -1.349   1.272  1.00  0.00           C  
HETATM   22  O3  UNL     1      -2.641  -3.109   0.726  1.00  0.00           O  
HETATM   23  P1  UNL     1      -1.813  -4.022   1.850  1.00  0.00           P  
HETATM   24  O4  UNL     1      -1.218  -3.130   2.918  1.00  0.00           O  
HETATM   25  O5  UNL     1      -2.849  -5.173   2.495  1.00  0.00           O  
HETATM   26  O6  UNL     1      -0.531  -4.797   1.024  1.00  0.00           O  
HETATM   27  H1  UNL     1       6.893   2.789   0.105  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.316   4.535   0.126  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.210   3.590   1.684  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.134   4.961   0.063  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.088   4.416   1.805  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.448   3.220   0.385  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.733   2.585  -0.660  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.522   1.973   2.357  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.852   1.449   1.247  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.195   0.306  -0.202  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.176  -0.324   1.494  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.138   1.155   1.924  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.195   1.655   0.213  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.050  -0.710  -0.524  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.998  -1.183   1.212  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.273  -2.010  -0.126  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.250   0.194   0.586  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.488  -2.677  -1.620  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.314  -2.814  -3.943  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.861  -1.119  -4.834  1.00  0.00           H  
HETATM   47  H21 UNL     1      -5.654   1.627  -1.760  1.00  0.00           H  
HETATM   48  H22 UNL     1      -6.104   2.486  -3.244  1.00  0.00           H  
HETATM   49  H23 UNL     1      -4.468   2.758  -2.431  1.00  0.00           H  
HETATM   50  H24 UNL     1      -3.741   0.875  -1.007  1.00  0.00           H  
HETATM   51  H25 UNL     1      -2.301  -1.700   2.132  1.00  0.00           H  
HETATM   52  H26 UNL     1      -4.649  -1.165   0.275  1.00  0.00           H  
HETATM   53  H27 UNL     1      -4.189  -0.357   1.809  1.00  0.00           H  
HETATM   54  H28 UNL     1      -4.816  -2.011   1.906  1.00  0.00           H  
HETATM   55  H29 UNL     1      -2.740  -6.006   1.937  1.00  0.00           H  
HETATM   56  H30 UNL     1      -0.837  -4.970   0.094  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9    9   10
CONECT   10   11   42
CONECT   11   12   20   43
CONECT   12   13   13   19
CONECT   13   14   44
CONECT   14   15   15   45
CONECT   15   16   46
CONECT   16   17   19   19
CONECT   17   18
CONECT   18   47   48   49
CONECT   19   50
CONECT   20   21   22   51
CONECT   21   52   53   54
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   55
CONECT   26   56
END

HMDB0256170
     RDKit          3D
Pcera-1
 56 56  0  0  0  0  0  0  0  0999 V2000
    6.7786    3.7522    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    4.1215    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034    2.8940    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    1.7412    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.5595    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    0.8539    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287   -0.3828    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835   -0.0816    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936    1.0555    0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -1.0877    0.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -0.8328    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648   -0.8909   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -1.9235   -1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -1.9830   -3.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181   -1.0248   -3.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115    0.0043   -2.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836    0.9577   -3.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2375    2.0372   -2.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418    0.0682   -1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -1.7852    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069   -1.3492    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -3.1086    0.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128   -4.0218    1.8496 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2180   -3.1303    2.9182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493   -5.1734    2.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306   -4.7975    1.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934    2.7889    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3160    4.5351    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103    3.5900    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343    4.9607    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885    4.4163    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    3.2199    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328    2.5846   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225    1.9730    2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    1.4492    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950    0.3058   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762   -0.3239    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    1.1549    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    1.6550    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -0.7097   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -1.1828    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -2.0099   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    0.1944    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875   -2.6773   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139   -2.8143   -3.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -1.1192   -4.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6539    1.6275   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1042    2.4856   -3.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    2.7584   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413    0.8752   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -1.6997    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485   -1.1654    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -0.3574    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157   -2.0108    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -6.0064    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373   -4.9700    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 11 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 19 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
 10 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 25 55  1  0
 26 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[1-(3-Methoxyphenyl)-2-(phosphonooxy)propyl]octanimidate	HMDB

Chemical Formula

C₁₈H₃₀NO₆P

Average Molecular Weight

387.413

Monoisotopic Molecular Weight

387.181074688

IUPAC Name

{[1-(3-methoxyphenyl)-1-octanamidopropan-2-yl]oxy}phosphonic acid

Traditional Name

[1-(3-methoxyphenyl)-1-octanamidopropan-2-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)NC(C(C)OP(O)(O)=O)C1=CC(OC)=CC=C1

InChI Identifier

InChI=1S/C18H30NO6P/c1-4-5-6-7-8-12-17(20)19-18(14(2)25-26(21,22)23)15-10-9-11-16(13-15)24-3/h9-11,13-14,18H,4-8,12H2,1-3H3,(H,19,20)(H2,21,22,23)

InChI Key

WSWXSQNYFMZUDP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Phosphoethanolamine
Alkyl aryl ether
Monoalkyl phosphate
Fatty amide
N-acyl-amine
Organic phosphoric acid derivative
Phosphoric acid ester
Fatty acyl
Alkyl phosphate
Carboxamide group
Secondary carboxylic acid amide
Ether
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.72	ALOGPS
logP	3.35	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	1.49	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.09 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	99.32 m³·mol⁻¹	ChemAxon
Polarizability	40.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	198.073	30932474
DeepCCS	[M-H]-	195.596	30932474
DeepCCS	[M-2H]-	229.842	30932474
DeepCCS	[M+Na]+	206.132	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pcera-1	CCCCCCCC(=O)NC(C(C)OP(O)(O)=O)C1=CC(OC)=CC=C1	3697.1	Standard polar	33892256
Pcera-1	CCCCCCCC(=O)NC(C(C)OP(O)(O)=O)C1=CC(OC)=CC=C1	2671.1	Standard non polar	33892256
Pcera-1	CCCCCCCC(=O)NC(C(C)OP(O)(O)=O)C1=CC(OC)=CC=C1	2924.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pcera-1,1TMS,isomer #1	CCCCCCCC(=O)NC(C1=CC=CC(OC)=C1)C(C)OP(=O)(O)O[Si](C)(C)C	2890.3	Semi standard non polar	33892256
Pcera-1,1TMS,isomer #1	CCCCCCCC(=O)NC(C1=CC=CC(OC)=C1)C(C)OP(=O)(O)O[Si](C)(C)C	2735.5	Standard non polar	33892256
Pcera-1,1TMS,isomer #1	CCCCCCCC(=O)NC(C1=CC=CC(OC)=C1)C(C)OP(=O)(O)O[Si](C)(C)C	3746.3	Standard polar	33892256
Pcera-1,1TMS,isomer #2	CCCCCCCC(=O)N(C(C1=CC=CC(OC)=C1)C(C)OP(=O)(O)O)[Si](C)(C)C	2886.5	Semi standard non polar	33892256
Pcera-1,1TMS,isomer #2	CCCCCCCC(=O)N(C(C1=CC=CC(OC)=C1)C(C)OP(=O)(O)O)[Si](C)(C)C	2761.1	Standard non polar	33892256
Pcera-1,1TMS,isomer #2	CCCCCCCC(=O)N(C(C1=CC=CC(OC)=C1)C(C)OP(=O)(O)O)[Si](C)(C)C	4006.3	Standard polar	33892256
Pcera-1,2TMS,isomer #1	CCCCCCCC(=O)NC(C1=CC=CC(OC)=C1)C(C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2880.1	Semi standard non polar	33892256
Pcera-1,2TMS,isomer #1	CCCCCCCC(=O)NC(C1=CC=CC(OC)=C1)C(C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2769.0	Standard non polar	33892256
Pcera-1,2TMS,isomer #1	CCCCCCCC(=O)NC(C1=CC=CC(OC)=C1)C(C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3361.5	Standard polar	33892256
Pcera-1,2TMS,isomer #2	CCCCCCCC(=O)N(C(C1=CC=CC(OC)=C1)C(C)OP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	2861.2	Semi standard non polar	33892256
Pcera-1,2TMS,isomer #2	CCCCCCCC(=O)N(C(C1=CC=CC(OC)=C1)C(C)OP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	2751.0	Standard non polar	33892256
Pcera-1,2TMS,isomer #2	CCCCCCCC(=O)N(C(C1=CC=CC(OC)=C1)C(C)OP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	3561.6	Standard polar	33892256
Pcera-1,3TMS,isomer #1	CCCCCCCC(=O)N(C(C1=CC=CC(OC)=C1)C(C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2877.5	Semi standard non polar	33892256
Pcera-1,3TMS,isomer #1	CCCCCCCC(=O)N(C(C1=CC=CC(OC)=C1)C(C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2771.8	Standard non polar	33892256
Pcera-1,3TMS,isomer #1	CCCCCCCC(=O)N(C(C1=CC=CC(OC)=C1)C(C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3225.1	Standard polar	33892256
Pcera-1,1TBDMS,isomer #1	CCCCCCCC(=O)NC(C1=CC=CC(OC)=C1)C(C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3147.1	Semi standard non polar	33892256
Pcera-1,1TBDMS,isomer #1	CCCCCCCC(=O)NC(C1=CC=CC(OC)=C1)C(C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2917.7	Standard non polar	33892256
Pcera-1,1TBDMS,isomer #1	CCCCCCCC(=O)NC(C1=CC=CC(OC)=C1)C(C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3831.8	Standard polar	33892256
Pcera-1,1TBDMS,isomer #2	CCCCCCCC(=O)N(C(C1=CC=CC(OC)=C1)C(C)OP(=O)(O)O)[Si](C)(C)C(C)(C)C	3155.1	Semi standard non polar	33892256
Pcera-1,1TBDMS,isomer #2	CCCCCCCC(=O)N(C(C1=CC=CC(OC)=C1)C(C)OP(=O)(O)O)[Si](C)(C)C(C)(C)C	2950.9	Standard non polar	33892256
Pcera-1,1TBDMS,isomer #2	CCCCCCCC(=O)N(C(C1=CC=CC(OC)=C1)C(C)OP(=O)(O)O)[Si](C)(C)C(C)(C)C	4028.5	Standard polar	33892256
Pcera-1,2TBDMS,isomer #1	CCCCCCCC(=O)NC(C1=CC=CC(OC)=C1)C(C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3355.0	Semi standard non polar	33892256
Pcera-1,2TBDMS,isomer #1	CCCCCCCC(=O)NC(C1=CC=CC(OC)=C1)C(C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3047.3	Standard non polar	33892256
Pcera-1,2TBDMS,isomer #1	CCCCCCCC(=O)NC(C1=CC=CC(OC)=C1)C(C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3561.6	Standard polar	33892256
Pcera-1,2TBDMS,isomer #2	CCCCCCCC(=O)N(C(C1=CC=CC(OC)=C1)C(C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3364.0	Semi standard non polar	33892256
Pcera-1,2TBDMS,isomer #2	CCCCCCCC(=O)N(C(C1=CC=CC(OC)=C1)C(C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3090.8	Standard non polar	33892256
Pcera-1,2TBDMS,isomer #2	CCCCCCCC(=O)N(C(C1=CC=CC(OC)=C1)C(C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3691.1	Standard polar	33892256
Pcera-1,3TBDMS,isomer #1	CCCCCCCC(=O)N(C(C1=CC=CC(OC)=C1)C(C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3553.5	Semi standard non polar	33892256
Pcera-1,3TBDMS,isomer #1	CCCCCCCC(=O)N(C(C1=CC=CC(OC)=C1)C(C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3211.9	Standard non polar	33892256
Pcera-1,3TBDMS,isomer #1	CCCCCCCC(=O)N(C(C1=CC=CC(OC)=C1)C(C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3460.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pcera-1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9371000000-0f3221e6155a775d0eaa	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pcera-1 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

16396107

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17927490

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 Pcera-1 (HMDB0256170)

MOL for HMDB0256170 (Pcera-1)

3D MOL for HMDB0256170 (Pcera-1)

3D SDF for HMDB0256170 (Pcera-1)

3D-SDF for HMDB0256170 (Pcera-1)

PDB for HMDB0256170 (Pcera-1)

3D PDB for HMDB0256170 (Pcera-1)

SMILES for HMDB0256170 (Pcera-1)

INCHI for HMDB0256170 (Pcera-1)

Structure for HMDB0256170 (Pcera-1)

3D Structure for HMDB0256170 (Pcera-1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra