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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:24:57 UTC

Update Date

2021-09-26 23:09:22 UTC

HMDB ID

HMDB0254932

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

Description

2-{[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)-1-{[(4,4-diphenylcyclohexyl)(hydroxy)phosphoryl]oxy}ethyl](carboxymethyl)amino}acetic acid belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on 2-{[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)-1-{[(4,4-diphenylcyclohexyl)(hydroxy)phosphoryl]oxy}ethyl](carboxymethyl)amino}acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[[(2r)-2-[bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic 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


  Mrv1652309112116252D          

 49 51  0  0  0  0            999 V2000
    7.0904   -6.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759   -6.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -6.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -5.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759   -5.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0904   -5.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8049   -5.1228    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.3924   -4.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2174   -5.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5193   -4.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5193   -3.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8049   -3.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8049   -2.6478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0904   -2.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759   -2.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -2.2353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470   -2.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470   -3.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -3.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325   -3.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470   -0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470   -0.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325   -1.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5193   -2.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5193   -1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2338   -0.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8049   -0.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2338   -3.4728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2338   -2.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9483   -1.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6628   -2.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8370   -6.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496   -7.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251   -7.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880   -6.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753   -5.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998   -5.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
M  END

HMDB0254932
     RDKit          3D
2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosp...
 91 93  0  0  0  0  0  0  0  0999 V2000
    8.5932    1.8817    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    1.9845    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3232    1.9907    2.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028    2.0951    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    2.1453    0.8401 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    0.9457    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094   -0.2218    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -0.1055   -0.0601 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741    0.7936   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    1.3641   -1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851    1.7370   -2.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    1.4526   -0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -1.4551   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -1.8525   -1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391   -1.8882   -0.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -1.4344   -1.7057 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4259   -0.4833   -2.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -2.8631   -2.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -0.8177   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    0.5901   -1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655    0.6892   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110    0.3590    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7366   -0.1630    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1306   -0.9095    1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4268   -1.4226    1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3216   -1.1737    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9305   -0.4200   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6391    0.0863   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453    1.5965    1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    1.8094    2.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0603   -0.8057    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -3.0141   -2.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -2.8408   -3.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6929   -6.0369   -0.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
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 45 88  1  0
 46 89  1  0
 46 90  1  0
 49 91  1  0
M  END


  Mrv1652309112116252D          

 49 51  0  0  0  0            999 V2000
    7.0904   -6.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759   -6.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -6.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -5.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759   -5.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0904   -5.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8049   -5.1228    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.3924   -4.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2174   -5.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5193   -4.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5193   -3.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8049   -3.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8049   -2.6478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0904   -2.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759   -2.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -2.2353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470   -2.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470   -3.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -3.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325   -3.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470   -0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470   -0.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325   -1.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5193   -2.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5193   -1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2338   -0.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8049   -0.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2338   -3.4728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2338   -2.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9483   -2.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9483   -1.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6628   -2.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9483   -3.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6628   -3.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3772   -3.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1477   -2.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619   -7.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -7.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557   -8.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627   -8.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4692   -8.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688   -7.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370   -6.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496   -7.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251   -7.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880   -6.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753   -5.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998   -5.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254932

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(OP(O)(=O)C1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1)N(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H42N3O13P/c36-27(37)18-33(15-16-34(19-28(38)39)20-29(40)41)17-26(35(21-30(42)43)22-31(44)45)48-49(46,47)25-11-13-32(14-12-25,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-10,25-26H,11-22H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)

> <INCHI_KEY>
VCEPQOMQOCPLHN-UHFFFAOYSA-N

> <FORMULA>
C32H42N3O13P

> <MOLECULAR_WEIGHT>
707.67

> <EXACT_MASS>
707.245525422

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
68.52127516541051

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)-1-{[(4,4-diphenylcyclohexyl)(hydroxy)phosphoryl]oxy}ethyl](carboxymethyl)amino}acetic acid

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
-0.6621885530703474

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.2808333846930093

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6858588103282965

> <JCHEM_PKA_STRONGEST_BASIC>
8.617597227729199

> <JCHEM_POLAR_SURFACE_AREA>
242.75

> <JCHEM_REFRACTIVITY>
181.84809999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)-1-{[4,4-diphenylcyclohexyl(hydroxy)phosphoryl]oxy}ethyl](carboxymethyl)amino}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254932
     RDKit          3D
2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosp...
 91 93  0  0  0  0  0  0  0  0999 V2000
    8.5932    1.8817    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    1.9845    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3232    1.9907    2.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028    2.0951    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    2.1453    0.8401 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    0.9457    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094   -0.2218    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -0.1055   -0.0601 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741    0.7936   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    1.3641   -1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851    1.7370   -2.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    1.4526   -0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -1.4551   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -1.8525   -1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391   -1.8882   -0.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -1.4344   -1.7057 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4259   -0.4833   -2.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -2.8631   -2.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -0.8177   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    0.5901   -1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655    0.6892   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110    0.3590    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7366   -0.1630    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1306   -0.9095    1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4268   -1.4226    1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3216   -1.1737    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9305   -0.4200   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6391    0.0863   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453    1.5965    1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    1.8094    2.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    2.9811    3.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487    3.9523    2.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527    3.7443    1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906    2.5609    1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682   -0.7242    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -0.8057    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -3.0141   -2.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -2.8408   -3.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065   -2.7790   -3.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825   -3.3792   -2.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588   -1.9907   -4.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145   -4.2261   -1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158   -4.8961   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929   -6.0369   -0.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -4.4436   -0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    3.3689    1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574    3.5516    2.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    4.4868    2.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    2.7180    1.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8895    1.3705    2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    3.0968   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    1.3640   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578    1.1580    2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5306    0.6605    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700   -0.7041    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593   -1.0313    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.2435   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442    1.6262   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638    2.2203   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -1.4303   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044   -2.1334    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -1.0282   -2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912   -3.3244   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -1.4689   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    1.3341   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517    0.7550   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025    1.6496   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428   -0.1479   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4788   -1.1511    2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7096   -2.0103    2.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3363   -1.5797    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6777   -0.2516   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3665    0.6637   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192    1.0932    2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114    3.1677    4.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207    4.8778    3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1102    4.4686    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0229    2.4562    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -1.7084    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257   -0.7065    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -1.7467    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    0.0751    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -1.8823   -4.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -3.6964   -4.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -1.0967   -4.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008   -4.9550   -2.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651   -4.1548   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985   -4.7525    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229    4.2361    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    3.3979    2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    2.5075    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 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
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 22 35  1  0
 35 36  1  0
 14 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 37 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
  5 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 36 19  1  0
 28 23  1  0
 34 29  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  9 57  1  0
  9 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 38 83  1  0
 38 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 45 88  1  0
 46 89  1  0
 46 90  1  0
 49 91  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      13.235 -11.872   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.902 -12.642   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.568 -11.872   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.568 -10.332   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.902  -9.562   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.235 -10.332   0.000  0.00  0.00           C+0
HETATM    7  P   UNK     0      14.569  -9.562   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      13.799  -8.229   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      15.339 -10.896   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      15.903  -8.792   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.903  -7.252   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.569  -6.482   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      14.569  -4.942   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      13.235  -4.172   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.902  -4.942   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      10.568  -4.172   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       9.234  -4.942   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.234  -6.482   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.568  -7.252   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.901  -7.252   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.568  -2.632   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.234  -1.862   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.234  -0.322   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.901  -2.632   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      15.903  -4.172   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.903  -2.632   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.236  -1.862   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.569  -1.862   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      17.236  -6.482   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      17.236  -4.942   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.570  -4.172   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.570  -2.632   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      19.904  -4.942   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      18.570  -7.252   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.904  -6.482   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.237  -7.252   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      20.809  -5.237   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.195 -13.367   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.303 -14.437   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.931 -15.931   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.450 -16.355   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.343 -15.285   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.715 -13.791   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.029 -11.926   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.306 -13.286   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.767 -13.340   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.951 -12.034   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.674 -10.674   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.213 -10.620   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   38   44                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   13   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   11   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38    3   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44    3   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

COMPND    HMDB0254932
HETATM    1  O1  UNL     1       8.593   1.882   0.532  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.454   1.985   1.036  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.323   1.991   2.399  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.303   2.095   0.149  1.00  0.00           C  
HETATM    5  N1  UNL     1       5.027   2.145   0.840  1.00  0.00           N  
HETATM    6  C3  UNL     1       4.650   0.946   1.450  1.00  0.00           C  
HETATM    7  C4  UNL     1       4.209  -0.222   0.698  1.00  0.00           C  
HETATM    8  N2  UNL     1       2.940  -0.106  -0.060  1.00  0.00           N  
HETATM    9  C5  UNL     1       3.174   0.794  -1.162  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.900   1.364  -1.711  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.885   1.737  -2.891  1.00  0.00           O  
HETATM   12  O4  UNL     1       0.806   1.453  -0.867  1.00  0.00           O  
HETATM   13  C7  UNL     1       2.875  -1.455  -0.711  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.736  -1.852  -1.457  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.539  -1.888  -0.750  1.00  0.00           O  
HETATM   16  P1  UNL     1      -0.780  -1.434  -1.706  1.00  0.00           P  
HETATM   17  O6  UNL     1      -0.426  -0.483  -2.812  1.00  0.00           O  
HETATM   18  O7  UNL     1      -1.284  -2.863  -2.529  1.00  0.00           O  
HETATM   19  C9  UNL     1      -2.177  -0.818  -0.826  1.00  0.00           C  
HETATM   20  C10 UNL     1      -2.590   0.590  -1.199  1.00  0.00           C  
HETATM   21  C11 UNL     1      -4.065   0.689  -0.801  1.00  0.00           C  
HETATM   22  C12 UNL     1      -4.311   0.359   0.641  1.00  0.00           C  
HETATM   23  C13 UNL     1      -5.737  -0.163   0.680  1.00  0.00           C  
HETATM   24  C14 UNL     1      -6.131  -0.909   1.763  1.00  0.00           C  
HETATM   25  C15 UNL     1      -7.427  -1.423   1.876  1.00  0.00           C  
HETATM   26  C16 UNL     1      -8.322  -1.174   0.884  1.00  0.00           C  
HETATM   27  C17 UNL     1      -7.931  -0.420  -0.213  1.00  0.00           C  
HETATM   28  C18 UNL     1      -6.639   0.086  -0.317  1.00  0.00           C  
HETATM   29  C19 UNL     1      -4.345   1.597   1.436  1.00  0.00           C  
HETATM   30  C20 UNL     1      -3.458   1.809   2.452  1.00  0.00           C  
HETATM   31  C21 UNL     1      -3.491   2.981   3.220  1.00  0.00           C  
HETATM   32  C22 UNL     1      -4.449   3.952   2.942  1.00  0.00           C  
HETATM   33  C23 UNL     1      -5.353   3.744   1.912  1.00  0.00           C  
HETATM   34  C24 UNL     1      -5.291   2.561   1.165  1.00  0.00           C  
HETATM   35  C25 UNL     1      -3.468  -0.724   1.210  1.00  0.00           C  
HETATM   36  C26 UNL     1      -2.060  -0.806   0.684  1.00  0.00           C  
HETATM   37  N3  UNL     1       1.843  -3.014  -2.325  1.00  0.00           N  
HETATM   38  C27 UNL     1       2.656  -2.841  -3.478  1.00  0.00           C  
HETATM   39  C28 UNL     1       4.107  -2.779  -3.392  1.00  0.00           C  
HETATM   40  O8  UNL     1       4.782  -3.379  -2.560  1.00  0.00           O  
HETATM   41  O9  UNL     1       4.859  -1.991  -4.299  1.00  0.00           O  
HETATM   42  C29 UNL     1       2.214  -4.226  -1.696  1.00  0.00           C  
HETATM   43  C30 UNL     1       1.316  -4.896  -0.786  1.00  0.00           C  
HETATM   44  O10 UNL     1       1.693  -6.037  -0.330  1.00  0.00           O  
HETATM   45  O11 UNL     1       0.116  -4.444  -0.366  1.00  0.00           O  
HETATM   46  C31 UNL     1       4.817   3.369   1.521  1.00  0.00           C  
HETATM   47  C32 UNL     1       3.457   3.552   2.026  1.00  0.00           C  
HETATM   48  O12 UNL     1       3.179   4.487   2.834  1.00  0.00           O  
HETATM   49  O13 UNL     1       2.427   2.718   1.643  1.00  0.00           O  
HETATM   50  H1  UNL     1       7.889   1.371   2.995  1.00  0.00           H  
HETATM   51  H2  UNL     1       6.386   3.097  -0.368  1.00  0.00           H  
HETATM   52  H3  UNL     1       6.298   1.364  -0.682  1.00  0.00           H  
HETATM   53  H4  UNL     1       3.858   1.158   2.237  1.00  0.00           H  
HETATM   54  H5  UNL     1       5.531   0.660   2.147  1.00  0.00           H  
HETATM   55  H6  UNL     1       4.970  -0.704   0.048  1.00  0.00           H  
HETATM   56  H7  UNL     1       3.959  -1.031   1.455  1.00  0.00           H  
HETATM   57  H8  UNL     1       3.637   0.243  -2.046  1.00  0.00           H  
HETATM   58  H9  UNL     1       3.844   1.626  -0.988  1.00  0.00           H  
HETATM   59  H10 UNL     1       0.164   2.220  -0.995  1.00  0.00           H  
HETATM   60  H11 UNL     1       3.860  -1.430  -1.251  1.00  0.00           H  
HETATM   61  H12 UNL     1       3.104  -2.133   0.174  1.00  0.00           H  
HETATM   62  H13 UNL     1       1.512  -1.028  -2.245  1.00  0.00           H  
HETATM   63  H14 UNL     1      -1.891  -3.324  -1.894  1.00  0.00           H  
HETATM   64  H15 UNL     1      -3.073  -1.469  -1.033  1.00  0.00           H  
HETATM   65  H16 UNL     1      -2.047   1.334  -0.616  1.00  0.00           H  
HETATM   66  H17 UNL     1      -2.552   0.755  -2.289  1.00  0.00           H  
HETATM   67  H18 UNL     1      -4.502   1.650  -1.057  1.00  0.00           H  
HETATM   68  H19 UNL     1      -4.543  -0.148  -1.397  1.00  0.00           H  
HETATM   69  H20 UNL     1      -5.479  -1.151   2.594  1.00  0.00           H  
HETATM   70  H21 UNL     1      -7.710  -2.010   2.747  1.00  0.00           H  
HETATM   71  H22 UNL     1      -9.336  -1.580   0.978  1.00  0.00           H  
HETATM   72  H23 UNL     1      -8.678  -0.252  -0.971  1.00  0.00           H  
HETATM   73  H24 UNL     1      -6.366   0.664  -1.171  1.00  0.00           H  
HETATM   74  H25 UNL     1      -2.719   1.093   2.686  1.00  0.00           H  
HETATM   75  H26 UNL     1      -2.811   3.168   4.015  1.00  0.00           H  
HETATM   76  H27 UNL     1      -4.521   4.878   3.505  1.00  0.00           H  
HETATM   77  H28 UNL     1      -6.110   4.469   1.661  1.00  0.00           H  
HETATM   78  H29 UNL     1      -6.023   2.456   0.374  1.00  0.00           H  
HETATM   79  H30 UNL     1      -3.940  -1.708   0.910  1.00  0.00           H  
HETATM   80  H31 UNL     1      -3.526  -0.707   2.301  1.00  0.00           H  
HETATM   81  H32 UNL     1      -1.632  -1.747   1.079  1.00  0.00           H  
HETATM   82  H33 UNL     1      -1.433   0.075   0.945  1.00  0.00           H  
HETATM   83  H34 UNL     1       2.315  -1.882  -4.020  1.00  0.00           H  
HETATM   84  H35 UNL     1       2.456  -3.696  -4.228  1.00  0.00           H  
HETATM   85  H36 UNL     1       4.432  -1.097  -4.540  1.00  0.00           H  
HETATM   86  H37 UNL     1       2.401  -4.955  -2.546  1.00  0.00           H  
HETATM   87  H38 UNL     1       3.265  -4.155  -1.233  1.00  0.00           H  
HETATM   88  H39 UNL     1      -0.398  -4.752   0.447  1.00  0.00           H  
HETATM   89  H40 UNL     1       5.123   4.236   0.850  1.00  0.00           H  
HETATM   90  H41 UNL     1       5.492   3.398   2.420  1.00  0.00           H  
HETATM   91  H42 UNL     1       1.647   2.508   2.250  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   50
CONECT    4    5   51   52
CONECT    5    6   46
CONECT    6    7   53   54
CONECT    7    8   55   56
CONECT    8    9   13
CONECT    9   10   57   58
CONECT   10   11   11   12
CONECT   12   59
CONECT   13   14   60   61
CONECT   14   15   37   62
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   63
CONECT   19   20   36   64
CONECT   20   21   65   66
CONECT   21   22   67   68
CONECT   22   23   29   35
CONECT   23   24   24   28
CONECT   24   25   69
CONECT   25   26   26   70
CONECT   26   27   71
CONECT   27   28   28   72
CONECT   28   73
CONECT   29   30   30   34
CONECT   30   31   74
CONECT   31   32   32   75
CONECT   32   33   76
CONECT   33   34   34   77
CONECT   34   78
CONECT   35   36   79   80
CONECT   36   81   82
CONECT   37   38   42
CONECT   38   39   83   84
CONECT   39   40   40   41
CONECT   41   85
CONECT   42   43   86   87
CONECT   43   44   44   45
CONECT   45   88
CONECT   46   47   89   90
CONECT   47   48   48   49
CONECT   49   91
END

HMDB0254932
     RDKit          3D
2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosp...
 91 93  0  0  0  0  0  0  0  0999 V2000
    8.5932    1.8817    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    1.9845    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3232    1.9907    2.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028    2.0951    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    2.1453    0.8401 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    0.9457    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094   -0.2218    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -0.1055   -0.0601 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741    0.7936   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    1.3641   -1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851    1.7370   -2.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    1.4526   -0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -1.4551   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -1.8525   -1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391   -1.8882   -0.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -1.4344   -1.7057 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4259   -0.4833   -2.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -2.8631   -2.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -0.8177   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    0.5901   -1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655    0.6892   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110    0.3590    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7366   -0.1630    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1306   -0.9095    1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4268   -1.4226    1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3216   -1.1737    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9305   -0.4200   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6391    0.0863   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453    1.5965    1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    1.8094    2.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    2.9811    3.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487    3.9523    2.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527    3.7443    1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906    2.5609    1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682   -0.7242    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -0.8057    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -3.0141   -2.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -2.8408   -3.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065   -2.7790   -3.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825   -3.3792   -2.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588   -1.9907   -4.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145   -4.2261   -1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158   -4.8961   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929   -6.0369   -0.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -4.4436   -0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    3.3689    1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574    3.5516    2.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    4.4868    2.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    2.7180    1.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8895    1.3705    2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    3.0968   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    1.3640   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578    1.1580    2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5306    0.6605    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700   -0.7041    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593   -1.0313    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.2435   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442    1.6262   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638    2.2203   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -1.4303   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044   -2.1334    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -1.0282   -2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912   -3.3244   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -1.4689   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    1.3341   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517    0.7550   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025    1.6496   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428   -0.1479   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4788   -1.1511    2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7096   -2.0103    2.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3363   -1.5797    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6777   -0.2516   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3665    0.6637   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192    1.0932    2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114    3.1677    4.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207    4.8778    3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1102    4.4686    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0229    2.4562    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -1.7084    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257   -0.7065    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -1.7467    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    0.0751    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -1.8823   -4.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -3.6964   -4.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -1.0967   -4.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008   -4.9550   -2.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651   -4.1548   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985   -4.7525    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229    4.2361    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    3.3979    2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    2.5075    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 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
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 22 35  1  0
 35 36  1  0
 14 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 37 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
  5 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 36 19  1  0
 28 23  1  0
 34 29  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  9 57  1  0
  9 58  1  0
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 20 65  1  0
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 21 67  1  0
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 27 72  1  0
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 30 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 38 83  1  0
 38 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 45 88  1  0
 46 89  1  0
 46 90  1  0
 49 91  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-{[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)-1-{[(4,4-diphenylcyclohexyl)(hydroxy)phosphoryl]oxy}ethyl](carboxymethyl)amino}acetate	Generator
2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetate	Generator

Chemical Formula

C₃₂H₄₂N₃O₁₃P

Average Molecular Weight

707.67

Monoisotopic Molecular Weight

707.245525422

IUPAC Name

2-{[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)-1-{[(4,4-diphenylcyclohexyl)(hydroxy)phosphoryl]oxy}ethyl](carboxymethyl)amino}acetic acid

Traditional Name

{[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)-1-{[4,4-diphenylcyclohexyl(hydroxy)phosphoryl]oxy}ethyl](carboxymethyl)amino}acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(OP(O)(=O)C1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1)N(CC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C32H42N3O13P/c36-27(37)18-33(15-16-34(19-28(38)39)20-29(40)41)17-26(35(21-30(42)43)22-31(44)45)48-49(46,47)25-11-13-32(14-12-25,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-10,25-26H,11-22H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)

InChI Key

VCEPQOMQOCPLHN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Diphenylmethane
Alpha-amino acid or derivatives
Alpha-amino acid
Benzenoid
Phosphonic acid ester
Monocyclic benzene moiety
Organophosphonic acid derivative
Organophosphonic acid
Amino acid
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	1.27	ALOGPS
logP	-0.66	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	0.69	ChemAxon
pKa (Strongest Basic)	8.62	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	242.75 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	181.85 m³·mol⁻¹	ChemAxon
Polarizability	68.52 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	241.005	30932474
DeepCCS	[M-H]-	239.181	30932474
DeepCCS	[M-2H]-	272.422	30932474
DeepCCS	[M+Na]+	246.611	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid	OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(OP(O)(=O)C1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1)N(CC(O)=O)CC(O)=O	5424.6	Standard polar	33892256
2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid	OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(OP(O)(=O)C1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1)N(CC(O)=O)CC(O)=O	4119.3	Standard non polar	33892256
2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid	OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(OP(O)(=O)C1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1)N(CC(O)=O)CC(O)=O	5413.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)CN(CCN(CC(=O)O)CC(OP(=O)(O)C1CCC(C2=CC=CC=C2)(C2=CC=CC=C2)CC1)N(CC(=O)O)CC(=O)O)CC(=O)O[Si](C)(C)C	5689.0	Semi standard non polar	33892256
2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)CN(CCN(CC(=O)O)CC(OP(=O)(O)C1CCC(C2=CC=CC=C2)(C2=CC=CC=C2)CC1)N(CC(=O)O)CC(=O)O)CC(=O)O[Si](C)(C)C	4882.6	Standard non polar	33892256
2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)CN(CCN(CC(=O)O)CC(OP(=O)(O)C1CCC(C2=CC=CC=C2)(C2=CC=CC=C2)CC1)N(CC(=O)O)CC(=O)O)CC(=O)O[Si](C)(C)C	7585.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

Not Available

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 2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (HMDB0254932)

MOL for HMDB0254932 (2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid)

3D MOL for HMDB0254932 (2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid)

3D SDF for HMDB0254932 (2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid)

3D-SDF for HMDB0254932 (2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid)

PDB for HMDB0254932 (2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid)

3D PDB for HMDB0254932 (2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid)

SMILES for HMDB0254932 (2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid)

INCHI for HMDB0254932 (2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid)

Structure for HMDB0254932 (2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid)

3D Structure for HMDB0254932 (2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra