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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:25:42 UTC

Update Date

2021-09-26 23:08:05 UTC

HMDB ID

HMDB0254234

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid

Description

Ly 311727 belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position. Ly 311727 is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). (3-{[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-1h-indol-5-yl]oxy}propyl)phosphonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid 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


  Mrv0541 05041412292D          

 30 32  0  0  0  0            999 V2000
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    2.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -1.4811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 12  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  0  0  0  0
 20 19  2  0  0  0  0
 21 10  1  0  0  0  0
 21 18  2  0  0  0  0
 22 14  1  0  0  0  0
 23 22  2  0  0  0  0
 24 15  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 29 11  1  0  0  0  0
 29 17  1  0  0  0  0
 30 12  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  2  0  0  0  0
M  END

HMDB0254234
     RDKit          3D
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phospho...
 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.2301   -2.3441    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526   -1.3199   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -0.7596   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -1.4071   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -2.7150   -1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507   -2.6687   -3.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -2.9995   -3.7869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -2.2372   -3.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957   -0.5256   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -0.6429   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.3895   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    0.2639   -0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    1.3086    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    0.9447   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7311    0.6749   -1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    0.2541   -1.8389 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.7745   -0.5730   -3.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8925   -0.6684   -0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4496    1.6666   -1.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.5106    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    1.6274    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955    0.5932   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259    0.4735   -0.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    1.4017    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372    1.2677    1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    1.9151    2.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516    1.8573    4.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435    1.1203    4.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1871    0.4569    3.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8334    0.5334    2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856   -2.0233    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428   -3.3428    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366   -2.4661    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -1.8831   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880   -0.5049   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -3.4882   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289   -3.0598   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408   -3.3393   -3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818   -1.2371   -3.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234   -1.5261   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849    1.6215    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092    2.2096   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0936    1.7848    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269    0.0609    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1367   -0.1821   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    1.5533   -2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7872   -0.1403    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296    1.9296   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    2.3246    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    2.5224    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531    2.4742    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544    1.4021   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    2.5199    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    2.4020    4.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858    1.0889    5.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0546   -0.1227    3.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182    0.0236    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  6  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 11 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23  3  1  0
 30 25  1  0
 22  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 24 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
M  END


  Mrv0541 05041412292D          

 30 32  0  0  0  0            999 V2000
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    2.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -1.4811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 12  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  0  0  0  0
 20 19  2  0  0  0  0
 21 10  1  0  0  0  0
 21 18  2  0  0  0  0
 22 14  1  0  0  0  0
 23 22  2  0  0  0  0
 24 15  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 29 11  1  0  0  0  0
 29 17  1  0  0  0  0
 30 12  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254234

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(CC(O)=N)C2=C(C=CC(OCCCP(O)(O)=O)=C2)N1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N2O5P/c1-2-20-19(14-22(23)25)18-13-17(29-11-6-12-30(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H2,26,27,28)

> <INCHI_KEY>
OPWQYOUZRHDKBR-UHFFFAOYSA-N

> <FORMULA>
C22H27N2O5P

> <MOLECULAR_WEIGHT>
430.4339

> <EXACT_MASS>
430.165758496

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.21875221137283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-benzyl-2-ethyl-5-(3-phosphonopropoxy)-1H-indol-3-yl]ethanimidic acid

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
1.584498644663689

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.773842909153472

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8090927231469704

> <JCHEM_PKA_STRONGEST_BASIC>
7.976050893262553

> <JCHEM_POLAR_SURFACE_AREA>
115.77000000000002

> <JCHEM_REFRACTIVITY>
127.05529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[1-benzyl-2-ethyl-5-(3-phosphonopropoxy)indol-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254234
     RDKit          3D
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phospho...
 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.2301   -2.3441    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526   -1.3199   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -0.7596   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -1.4071   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -2.7150   -1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507   -2.6687   -3.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -2.9995   -3.7869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -2.2372   -3.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957   -0.5256   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -0.6429   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.3895   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    0.2639   -0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    1.3086    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    0.9447   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7311    0.6749   -1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    0.2541   -1.8389 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.7745   -0.5730   -3.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8925   -0.6684   -0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4496    1.6666   -1.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.5106    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    1.6274    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955    0.5932   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259    0.4735   -0.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    1.4017    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372    1.2677    1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    1.9151    2.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516    1.8573    4.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435    1.1203    4.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1871    0.4569    3.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8334    0.5334    2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856   -2.0233    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428   -3.3428    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366   -2.4661    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -1.8831   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880   -0.5049   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -3.4882   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289   -3.0598   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408   -3.3393   -3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818   -1.2371   -3.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234   -1.5261   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849    1.6215    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092    2.2096   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0936    1.7848    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269    0.0609    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1367   -0.1821   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    1.5533   -2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7872   -0.1403    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296    1.9296   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    2.3246    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    2.5224    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531    2.4742    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544    1.4021   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    2.5199    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    2.4020    4.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858    1.0889    5.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0546   -0.1227    3.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182    0.0236    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  6  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 11 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23  3  1  0
 30 25  1  0
 22  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 24 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    2                                                            
CONECT    2    1   20                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6   11   12                                                       
CONECT    7    4   16                                                       
CONECT    8    5   16                                                       
CONECT    9   10   17                                                       
CONECT   10    9   21                                                       
CONECT   11    6   29                                                       
CONECT   12    6   30                                                       
CONECT   13   17   18                                                       
CONECT   14   19   22                                                       
CONECT   15   16   24                                                       
CONECT   16    7    8   15                                                  
CONECT   17    9   13   29                                                  
CONECT   18   13   19   21                                                  
CONECT   19   14   18   20                                                  
CONECT   20    2   19   24                                                  
CONECT   21   10   18   24                                                  
CONECT   22   14   23   25                                                  
CONECT   23   22                                                            
CONECT   24   15   20   21                                                  
CONECT   25   22                                                            
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   30                                                            
CONECT   29   11   17                                                       
CONECT   30   12   26   27   28                                             
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0254234
HETATM    1  C1  UNL     1      -4.230  -2.344   0.416  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.953  -1.320  -0.700  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.590  -0.760  -0.557  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.435  -1.407  -0.900  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.177  -2.715  -1.552  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.251  -2.669  -3.029  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.299  -3.000  -3.787  1.00  0.00           N  
HETATM    8  O1  UNL     1      -2.432  -2.237  -3.652  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.396  -0.526  -0.557  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.970  -0.643  -0.680  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.773   0.389  -0.268  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.155   0.264  -0.395  1.00  0.00           O  
HETATM   13  C10 UNL     1       4.006   1.309   0.019  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.450   0.945  -0.215  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.731   0.675  -1.694  1.00  0.00           C  
HETATM   16  P1  UNL     1       7.496   0.254  -1.839  1.00  0.00           P  
HETATM   17  O3  UNL     1       7.774  -0.573  -3.073  1.00  0.00           O  
HETATM   18  O4  UNL     1       7.892  -0.668  -0.474  1.00  0.00           O  
HETATM   19  O5  UNL     1       8.450   1.667  -1.817  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.193   1.511   0.254  1.00  0.00           C  
HETATM   21  C14 UNL     1      -0.165   1.627   0.377  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.995   0.593  -0.033  1.00  0.00           C  
HETATM   23  N2  UNL     1      -2.326   0.474  -0.023  1.00  0.00           N  
HETATM   24  C16 UNL     1      -3.315   1.402   0.438  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.737   1.268   1.829  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.022   1.915   2.813  1.00  0.00           C  
HETATM   27  C19 UNL     1      -3.352   1.857   4.153  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.444   1.120   4.522  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.187   0.457   3.569  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.833   0.533   2.238  1.00  0.00           C  
HETATM   31  H1  UNL     1      -3.786  -2.023   1.375  1.00  0.00           H  
HETATM   32  H2  UNL     1      -3.843  -3.343   0.165  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.337  -2.466   0.513  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.044  -1.883  -1.638  1.00  0.00           H  
HETATM   35  H5  UNL     1      -4.688  -0.505  -0.674  1.00  0.00           H  
HETATM   36  H6  UNL     1      -1.908  -3.488  -1.230  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.129  -3.060  -1.303  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.641  -3.339  -3.605  1.00  0.00           H  
HETATM   39  H9  UNL     1      -2.482  -1.237  -3.854  1.00  0.00           H  
HETATM   40  H10 UNL     1       1.423  -1.526  -1.092  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.885   1.622   1.052  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.809   2.210  -0.629  1.00  0.00           H  
HETATM   43  H13 UNL     1       6.094   1.785   0.131  1.00  0.00           H  
HETATM   44  H14 UNL     1       5.727   0.061   0.390  1.00  0.00           H  
HETATM   45  H15 UNL     1       5.137  -0.182  -2.054  1.00  0.00           H  
HETATM   46  H16 UNL     1       5.474   1.553  -2.308  1.00  0.00           H  
HETATM   47  H17 UNL     1       7.787  -0.140   0.360  1.00  0.00           H  
HETATM   48  H18 UNL     1       8.530   1.930  -0.885  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.828   2.325   0.578  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.635   2.522   0.782  1.00  0.00           H  
HETATM   51  H21 UNL     1      -2.953   2.474   0.328  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.254   1.402  -0.190  1.00  0.00           H  
HETATM   53  H23 UNL     1      -2.141   2.520   2.545  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.728   2.402   4.863  1.00  0.00           H  
HETATM   55  H25 UNL     1      -4.686   1.089   5.586  1.00  0.00           H  
HETATM   56  H26 UNL     1      -6.055  -0.123   3.904  1.00  0.00           H  
HETATM   57  H27 UNL     1      -5.418   0.024   1.510  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4    4   23
CONECT    4    5    9
CONECT    5    6   36   37
CONECT    6    7    7    8
CONECT    7   38
CONECT    8   39
CONECT    9   10   10   22
CONECT   10   11   40
CONECT   11   12   20   20
CONECT   12   13
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   17   18   19
CONECT   18   47
CONECT   19   48
CONECT   20   21   49
CONECT   21   22   22   50
CONECT   22   23
CONECT   23   24
CONECT   24   25   51   52
CONECT   25   26   26   30
CONECT   26   27   53
CONECT   27   28   28   54
CONECT   28   29   55
CONECT   29   30   30   56
CONECT   30   57
END

HMDB0254234
     RDKit          3D
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phospho...
 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.2301   -2.3441    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526   -1.3199   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -0.7596   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -1.4071   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -2.7150   -1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507   -2.6687   -3.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -2.9995   -3.7869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -2.2372   -3.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957   -0.5256   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -0.6429   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.3895   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    0.2639   -0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    1.3086    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    0.9447   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7311    0.6749   -1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    0.2541   -1.8389 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.7745   -0.5730   -3.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8925   -0.6684   -0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4496    1.6666   -1.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.5106    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    1.6274    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955    0.5932   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259    0.4735   -0.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    1.4017    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372    1.2677    1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    1.9151    2.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516    1.8573    4.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435    1.1203    4.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1871    0.4569    3.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8334    0.5334    2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856   -2.0233    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428   -3.3428    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366   -2.4661    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -1.8831   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880   -0.5049   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -3.4882   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289   -3.0598   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408   -3.3393   -3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818   -1.2371   -3.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234   -1.5261   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849    1.6215    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092    2.2096   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0936    1.7848    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269    0.0609    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1367   -0.1821   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    1.5533   -2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7872   -0.1403    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296    1.9296   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    2.3246    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    2.5224    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531    2.4742    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544    1.4021   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    2.5199    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    2.4020    4.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858    1.0889    5.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0546   -0.1227    3.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182    0.0236    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  6  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 11 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23  3  1  0
 30 25  1  0
 22  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 24 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₇N₂O₅P

Average Molecular Weight

430.4339

Monoisotopic Molecular Weight

430.165758496

IUPAC Name

2-[1-benzyl-2-ethyl-5-(3-phosphonopropoxy)-1H-indol-3-yl]ethanimidic acid

Traditional Name

2-[1-benzyl-2-ethyl-5-(3-phosphonopropoxy)indol-3-yl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

CCC1=C(CC(O)=N)C2=C(C=CC(OCCCP(O)(O)=O)=C2)N1CC1=CC=CC=C1

InChI Identifier

InChI=1S/C22H27N2O5P/c1-2-20-19(14-22(23)25)18-13-17(29-11-6-12-30(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H2,26,27,28)

InChI Key

OPWQYOUZRHDKBR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

N-alkylindoles

Direct Parent

N-alkylindoles

Alternative Parents

Substituents

N-alkylindole
3-alkylindole
Indole
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Organophosphonic acid
Organophosphonic acid derivative
Heteroaromatic compound
Pyrrole
Carboxamide group
Primary carboxylic acid amide
Ether
Carboxylic acid derivative
Azacycle
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.63	ALOGPS
logP	1.58	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	1.81	ChemAxon
pKa (Strongest Basic)	7.98	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.77 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	127.06 m³·mol⁻¹	ChemAxon
Polarizability	45.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.067	30932474
DeepCCS	[M-H]-	194.709	30932474
DeepCCS	[M-2H]-	228.628	30932474
DeepCCS	[M+Na]+	204.055	30932474
AllCCS	[M+H]+	200.5	32859911
AllCCS	[M+H-H2O]+	198.3	32859911
AllCCS	[M+NH4]+	202.6	32859911
AllCCS	[M+Na]+	203.2	32859911
AllCCS	[M-H]-	196.3	32859911
AllCCS	[M+Na-2H]-	197.1	32859911
AllCCS	[M+HCOO]-	198.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.8192 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.32 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1835.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	221.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	165.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	141.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	403.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	375.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	218.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	898.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	465.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	887.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	275.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	301.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	294.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	337.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	23.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid	CCC1=C(CC(O)=N)C2=C(C=CC(OCCCP(O)(O)=O)=C2)N1CC1=CC=CC=C1	4735.3	Standard polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid	CCC1=C(CC(O)=N)C2=C(C=CC(OCCCP(O)(O)=O)=C2)N1CC1=CC=CC=C1	3165.2	Standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid	CCC1=C(CC(O)=N)C2=C(C=CC(OCCCP(O)(O)=O)=C2)N1CC1=CC=CC=C1	3930.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TMS,isomer #1	CCC1=C(CC(=N)O[Si](C)(C)C)C2=CC(OCCCP(=O)(O)O[Si](C)(C)C)=CC=C2N1CC1=CC=CC=C1	3608.5	Semi standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TMS,isomer #1	CCC1=C(CC(=N)O[Si](C)(C)C)C2=CC(OCCCP(=O)(O)O[Si](C)(C)C)=CC=C2N1CC1=CC=CC=C1	3391.7	Standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TMS,isomer #1	CCC1=C(CC(=N)O[Si](C)(C)C)C2=CC(OCCCP(=O)(O)O[Si](C)(C)C)=CC=C2N1CC1=CC=CC=C1	4715.7	Standard polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TMS,isomer #2	CCC1=C(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C2=CC(OCCCP(=O)(O)O)=CC=C2N1CC1=CC=CC=C1	3627.7	Semi standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TMS,isomer #2	CCC1=C(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C2=CC(OCCCP(=O)(O)O)=CC=C2N1CC1=CC=CC=C1	3458.1	Standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TMS,isomer #2	CCC1=C(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C2=CC(OCCCP(=O)(O)O)=CC=C2N1CC1=CC=CC=C1	4984.4	Standard polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TMS,isomer #3	CCC1=C(CC(=N)O)C2=CC(OCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC=C2N1CC1=CC=CC=C1	3624.9	Semi standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TMS,isomer #3	CCC1=C(CC(=N)O)C2=CC(OCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC=C2N1CC1=CC=CC=C1	3423.4	Standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TMS,isomer #3	CCC1=C(CC(=N)O)C2=CC(OCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC=C2N1CC1=CC=CC=C1	4355.1	Standard polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TMS,isomer #4	CCC1=C(CC(O)=N[Si](C)(C)C)C2=CC(OCCCP(=O)(O)O[Si](C)(C)C)=CC=C2N1CC1=CC=CC=C1	3650.4	Semi standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TMS,isomer #4	CCC1=C(CC(O)=N[Si](C)(C)C)C2=CC(OCCCP(=O)(O)O[Si](C)(C)C)=CC=C2N1CC1=CC=CC=C1	3467.0	Standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TMS,isomer #4	CCC1=C(CC(O)=N[Si](C)(C)C)C2=CC(OCCCP(=O)(O)O[Si](C)(C)C)=CC=C2N1CC1=CC=CC=C1	4729.1	Standard polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,3TMS,isomer #1	CCC1=C(CC(=N)O[Si](C)(C)C)C2=CC(OCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC=C2N1CC1=CC=CC=C1	3554.2	Semi standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,3TMS,isomer #1	CCC1=C(CC(=N)O[Si](C)(C)C)C2=CC(OCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC=C2N1CC1=CC=CC=C1	3352.7	Standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,3TMS,isomer #1	CCC1=C(CC(=N)O[Si](C)(C)C)C2=CC(OCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC=C2N1CC1=CC=CC=C1	4201.9	Standard polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,3TMS,isomer #2	CCC1=C(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C2=CC(OCCCP(=O)(O)O[Si](C)(C)C)=CC=C2N1CC1=CC=CC=C1	3533.5	Semi standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,3TMS,isomer #2	CCC1=C(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C2=CC(OCCCP(=O)(O)O[Si](C)(C)C)=CC=C2N1CC1=CC=CC=C1	3400.1	Standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,3TMS,isomer #2	CCC1=C(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C2=CC(OCCCP(=O)(O)O[Si](C)(C)C)=CC=C2N1CC1=CC=CC=C1	4370.3	Standard polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,3TMS,isomer #3	CCC1=C(CC(O)=N[Si](C)(C)C)C2=CC(OCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC=C2N1CC1=CC=CC=C1	3636.2	Semi standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,3TMS,isomer #3	CCC1=C(CC(O)=N[Si](C)(C)C)C2=CC(OCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC=C2N1CC1=CC=CC=C1	3417.0	Standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,3TMS,isomer #3	CCC1=C(CC(O)=N[Si](C)(C)C)C2=CC(OCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC=C2N1CC1=CC=CC=C1	4256.1	Standard polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,4TMS,isomer #1	CCC1=C(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C2=CC(OCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC=C2N1CC1=CC=CC=C1	3494.3	Semi standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,4TMS,isomer #1	CCC1=C(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C2=CC(OCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC=C2N1CC1=CC=CC=C1	3340.8	Standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,4TMS,isomer #1	CCC1=C(CC(=N[Si](C)(C)C)O[Si](C)(C)C)C2=CC(OCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC=C2N1CC1=CC=CC=C1	3941.8	Standard polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TBDMS,isomer #1	CCC1=C(CC(=N)O[Si](C)(C)C(C)(C)C)C2=CC(OCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC=C2N1CC1=CC=CC=C1	4022.9	Semi standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TBDMS,isomer #1	CCC1=C(CC(=N)O[Si](C)(C)C(C)(C)C)C2=CC(OCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC=C2N1CC1=CC=CC=C1	3721.2	Standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TBDMS,isomer #1	CCC1=C(CC(=N)O[Si](C)(C)C(C)(C)C)C2=CC(OCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC=C2N1CC1=CC=CC=C1	4725.2	Standard polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TBDMS,isomer #2	CCC1=C(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=CC(OCCCP(=O)(O)O)=CC=C2N1CC1=CC=CC=C1	4090.2	Semi standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TBDMS,isomer #2	CCC1=C(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=CC(OCCCP(=O)(O)O)=CC=C2N1CC1=CC=CC=C1	3758.2	Standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TBDMS,isomer #2	CCC1=C(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=CC(OCCCP(=O)(O)O)=CC=C2N1CC1=CC=CC=C1	4934.2	Standard polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TBDMS,isomer #3	CCC1=C(CC(=N)O)C2=CC(OCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C2N1CC1=CC=CC=C1	4027.5	Semi standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TBDMS,isomer #3	CCC1=C(CC(=N)O)C2=CC(OCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C2N1CC1=CC=CC=C1	3759.2	Standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TBDMS,isomer #3	CCC1=C(CC(=N)O)C2=CC(OCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C2N1CC1=CC=CC=C1	4488.6	Standard polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TBDMS,isomer #4	CCC1=C(CC(O)=N[Si](C)(C)C(C)(C)C)C2=CC(OCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC=C2N1CC1=CC=CC=C1	4078.6	Semi standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TBDMS,isomer #4	CCC1=C(CC(O)=N[Si](C)(C)C(C)(C)C)C2=CC(OCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC=C2N1CC1=CC=CC=C1	3764.1	Standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,2TBDMS,isomer #4	CCC1=C(CC(O)=N[Si](C)(C)C(C)(C)C)C2=CC(OCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC=C2N1CC1=CC=CC=C1	4787.7	Standard polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,3TBDMS,isomer #1	CCC1=C(CC(=N)O[Si](C)(C)C(C)(C)C)C2=CC(OCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C2N1CC1=CC=CC=C1	4120.9	Semi standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,3TBDMS,isomer #1	CCC1=C(CC(=N)O[Si](C)(C)C(C)(C)C)C2=CC(OCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C2N1CC1=CC=CC=C1	3770.1	Standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,3TBDMS,isomer #1	CCC1=C(CC(=N)O[Si](C)(C)C(C)(C)C)C2=CC(OCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C2N1CC1=CC=CC=C1	4328.6	Standard polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,3TBDMS,isomer #2	CCC1=C(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=CC(OCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC=C2N1CC1=CC=CC=C1	4127.6	Semi standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,3TBDMS,isomer #2	CCC1=C(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=CC(OCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC=C2N1CC1=CC=CC=C1	3791.9	Standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,3TBDMS,isomer #2	CCC1=C(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=CC(OCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC=C2N1CC1=CC=CC=C1	4474.7	Standard polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,3TBDMS,isomer #3	CCC1=C(CC(O)=N[Si](C)(C)C(C)(C)C)C2=CC(OCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C2N1CC1=CC=CC=C1	4182.4	Semi standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,3TBDMS,isomer #3	CCC1=C(CC(O)=N[Si](C)(C)C(C)(C)C)C2=CC(OCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C2N1CC1=CC=CC=C1	3784.3	Standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,3TBDMS,isomer #3	CCC1=C(CC(O)=N[Si](C)(C)C(C)(C)C)C2=CC(OCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C2N1CC1=CC=CC=C1	4426.4	Standard polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,4TBDMS,isomer #1	CCC1=C(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=CC(OCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C2N1CC1=CC=CC=C1	4241.6	Semi standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,4TBDMS,isomer #1	CCC1=C(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=CC(OCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C2N1CC1=CC=CC=C1	3807.0	Standard non polar	33892256
(3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid,4TBDMS,isomer #1	CCC1=C(CC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=CC(OCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C2N1CC1=CC=CC=C1	4183.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9116200000-eb9861d8528cc12072d6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	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 - (3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid 10V, Positive-QTOF	splash10-001r-2015900000-b63415f1d8b3364bce99	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid 20V, Positive-QTOF	splash10-000x-6049700000-a70c4b533186433df800	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid 40V, Positive-QTOF	splash10-0006-9000000000-31bb648e191a69573116	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid 10V, Negative-QTOF	splash10-004i-0001900000-d1220b691d20dc78ab6b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid 20V, Negative-QTOF	splash10-08i1-4095400000-faca51cf86055446ca05	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid 40V, Negative-QTOF	splash10-03di-1090000000-ebc28603b5f32e099224	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

155922

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 (3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid (HMDB0254234)

MOL for HMDB0254234 ((3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid)

3D MOL for HMDB0254234 ((3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid)

3D SDF for HMDB0254234 ((3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid)

3D-SDF for HMDB0254234 ((3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid)

PDB for HMDB0254234 ((3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid)

3D PDB for HMDB0254234 ((3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid)

SMILES for HMDB0254234 ((3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid)

INCHI for HMDB0254234 ((3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid)

Structure for HMDB0254234 ((3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid)

3D Structure for HMDB0254234 ((3-{[3-(2-Amino-2-Oxoethyl)-1-Benzyl-2-Ethyl-1h-Indol-5-Yl]oxy}propyl)phosphonic Acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra