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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:41:30 UTC

Update Date

2021-09-26 22:57:28 UTC

HMDB ID

HMDB0247657

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dotmp

Description

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


  Mrv1652309112102412D          

 32 32  0  0  0  0            999 V2000
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -2.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -3.7447    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -4.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -3.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   -3.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -2.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -2.7343    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792   -1.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -3.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -2.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -0.3446    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -0.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    0.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792   -1.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178   -0.3446    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -1.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    0.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -0.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END

HMDB0247657
     RDKit          3D
Dotmp
 64 64  0  0  0  0  0  0  0  0999 V2000
   -3.7781    2.9452    0.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    3.5883    0.9923 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8451    2.9938    2.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    5.2624    1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480    3.3950   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    2.0328   -0.5515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    1.2207   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    0.2572    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -1.0759   -0.0605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310   -1.9016   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994   -2.0093    0.3858 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.7649   -3.4479    0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5847   -1.1279   -0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765   -1.4234    1.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -1.7150    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -2.7113    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -2.1770    0.2593 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -3.2035   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -4.6912    0.5888 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3032   -5.4524    0.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718   -5.6615    0.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851   -4.2501    2.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -0.9606   -0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   -0.3736   -1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    1.0061   -0.8240 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542    1.3729   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    3.1028   -0.1604 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.5124    3.6602    1.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082    3.4622   -0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    4.0046   -1.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    1.8149   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    1.8814   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    3.5226    2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182    5.3990    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    3.8439   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    3.9609   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    0.6321   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714    1.8310   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720    0.5906    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848    0.2397    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -1.5850   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -2.9272   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214   -0.7267   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7931   -0.9721    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -0.9310    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -2.2730    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -3.6342    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -3.0884   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -3.4999   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -2.9306   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834   -6.6135    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -4.7597    2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -1.2108   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544   -0.2544    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -0.5593   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.9163   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    0.9727   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918    0.8240    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144    2.9469    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    3.9401   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588    2.8799   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720    1.6179    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    2.8100   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404    1.0525   -2.0865 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
  2  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  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 25 31  1  0
 31 32  1  0
 32  6  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 26 57  1  0
 26 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 32 63  1  0
 32 64  1  0
M  END


  Mrv1652309112102412D          

 32 32  0  0  0  0            999 V2000
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -2.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -3.7447    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -4.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -3.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   -3.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -2.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -2.7343    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792   -1.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -3.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -2.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -0.3446    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -0.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    0.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792   -1.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178   -0.3446    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -1.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    0.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -0.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247657

> <DATABASE_NAME>
hmdb

> <SMILES>
OP(O)(=O)CN1CCN(CP(O)(O)=O)CCN(CP(O)(O)=O)CCN(CP(O)(O)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H32N4O12P4/c17-29(18,19)9-13-1-2-14(10-30(20,21)22)5-6-16(12-32(26,27)28)8-7-15(4-3-13)11-31(23,24)25/h1-12H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)

> <INCHI_KEY>
RCXMQNIDOFXYDO-UHFFFAOYSA-N

> <FORMULA>
C12H32N4O12P4

> <MOLECULAR_WEIGHT>
548.299

> <EXACT_MASS>
548.096720478

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
45.76364573252752

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]methyl}phosphonic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-4.402771464000001

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.381782493275649

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9558138477435572

> <JCHEM_POLAR_SURFACE_AREA>
243.07999999999996

> <JCHEM_REFRACTIVITY>
114.38319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247657
     RDKit          3D
Dotmp
 64 64  0  0  0  0  0  0  0  0999 V2000
   -3.7781    2.9452    0.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    3.5883    0.9923 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8451    2.9938    2.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    5.2624    1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480    3.3950   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    2.0328   -0.5515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    1.2207   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    0.2572    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -1.0759   -0.0605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310   -1.9016   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994   -2.0093    0.3858 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.7649   -3.4479    0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5847   -1.1279   -0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765   -1.4234    1.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -1.7150    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -2.7113    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -2.1770    0.2593 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -3.2035   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -4.6912    0.5888 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3032   -5.4524    0.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718   -5.6615    0.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851   -4.2501    2.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -0.9606   -0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   -0.3736   -1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    1.0061   -0.8240 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542    1.3729   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    3.1028   -0.1604 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.5124    3.6602    1.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082    3.4622   -0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    4.0046   -1.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    1.8149   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    1.8814   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    3.5226    2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182    5.3990    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    3.8439   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    3.9609   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    0.6321   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714    1.8310   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720    0.5906    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848    0.2397    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -1.5850   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -2.9272   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214   -0.7267   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7931   -0.9721    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -0.9310    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -2.2730    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -3.6342    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -3.0884   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -3.4999   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -2.9306   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834   -6.6135    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -4.7597    2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -1.2108   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544   -0.2544    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -0.5593   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.9163   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    0.9727   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918    0.8240    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144    2.9469    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    3.9401   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588    2.8799   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720    1.6179    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    2.8100   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404    1.0525   -2.0865 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
  2  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  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 25 31  1  0
 31 32  1  0
 32  6  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 26 57  1  0
 26 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 32 63  1  0
 32 64  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       3.644  -3.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.540  -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  N   UNK     0      -0.770  -1.334   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.104  -2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.104  -3.644   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.770  -4.414   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.000  -5.747   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540  -5.747   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.310  -4.414   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.399  -5.503   0.000  0.00  0.00           C+0
HETATM   14  P   UNK     0       3.000  -6.990   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0       2.602  -8.478   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.488  -7.389   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.513  -6.592   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.859  -5.503   0.000  0.00  0.00           C+0
HETATM   19  P   UNK     0      -3.346  -5.104   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      -2.948  -3.617   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.745  -6.592   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.834  -4.705   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.859  -0.245   0.000  0.00  0.00           C+0
HETATM   24  P   UNK     0      -3.346  -0.643   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      -4.834  -1.042   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.745   0.844   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.948  -2.131   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.399  -0.245   0.000  0.00  0.00           C+0
HETATM   29  P   UNK     0       4.886  -0.643   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0       4.488  -2.131   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.285   0.844   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.374  -1.042   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    1   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18    9   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23    6   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28    3   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

COMPND    HMDB0247657
HETATM    1  O1  UNL     1      -3.778   2.945   0.667  1.00  0.00           O  
HETATM    2  P1  UNL     1      -2.453   3.588   0.992  1.00  0.00           P  
HETATM    3  O2  UNL     1      -1.845   2.994   2.471  1.00  0.00           O  
HETATM    4  O3  UNL     1      -2.773   5.262   1.155  1.00  0.00           O  
HETATM    5  C1  UNL     1      -1.248   3.395  -0.322  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.888   2.033  -0.552  1.00  0.00           N  
HETATM    7  C2  UNL     1      -1.992   1.221  -0.934  1.00  0.00           C  
HETATM    8  C3  UNL     1      -2.287   0.257   0.218  1.00  0.00           C  
HETATM    9  N2  UNL     1      -1.864  -1.076  -0.060  1.00  0.00           N  
HETATM   10  C4  UNL     1      -2.831  -1.902  -0.706  1.00  0.00           C  
HETATM   11  P2  UNL     1      -4.299  -2.009   0.386  1.00  0.00           P  
HETATM   12  O4  UNL     1      -4.765  -3.448   0.515  1.00  0.00           O  
HETATM   13  O5  UNL     1      -5.585  -1.128  -0.274  1.00  0.00           O  
HETATM   14  O6  UNL     1      -3.976  -1.423   1.918  1.00  0.00           O  
HETATM   15  C5  UNL     1      -1.089  -1.715   0.948  1.00  0.00           C  
HETATM   16  C6  UNL     1      -0.100  -2.711   0.474  1.00  0.00           C  
HETATM   17  N3  UNL     1       1.247  -2.177   0.259  1.00  0.00           N  
HETATM   18  C7  UNL     1       1.976  -3.203  -0.448  1.00  0.00           C  
HETATM   19  P3  UNL     1       2.003  -4.691   0.589  1.00  0.00           P  
HETATM   20  O7  UNL     1       3.303  -5.452   0.416  1.00  0.00           O  
HETATM   21  O8  UNL     1       0.672  -5.661   0.224  1.00  0.00           O  
HETATM   22  O9  UNL     1       1.885  -4.250   2.223  1.00  0.00           O  
HETATM   23  C8  UNL     1       1.088  -0.961  -0.499  1.00  0.00           C  
HETATM   24  C9  UNL     1       2.324  -0.374  -1.051  1.00  0.00           C  
HETATM   25  N4  UNL     1       2.544   1.006  -0.824  1.00  0.00           N  
HETATM   26  C10 UNL     1       3.854   1.373  -0.438  1.00  0.00           C  
HETATM   27  P4  UNL     1       4.136   3.103  -0.160  1.00  0.00           P  
HETATM   28  O10 UNL     1       3.512   3.660   1.066  1.00  0.00           O  
HETATM   29  O11 UNL     1       5.808   3.462  -0.074  1.00  0.00           O  
HETATM   30  O12 UNL     1       3.562   4.005  -1.495  1.00  0.00           O  
HETATM   31  C11 UNL     1       1.480   1.815  -0.437  1.00  0.00           C  
HETATM   32  C12 UNL     1       0.293   1.881  -1.368  1.00  0.00           C  
HETATM   33  H1  UNL     1      -1.018   3.523   2.650  1.00  0.00           H  
HETATM   34  H2  UNL     1      -3.518   5.399   1.791  1.00  0.00           H  
HETATM   35  H3  UNL     1      -1.674   3.844  -1.242  1.00  0.00           H  
HETATM   36  H4  UNL     1      -0.343   3.961  -0.058  1.00  0.00           H  
HETATM   37  H5  UNL     1      -1.758   0.632  -1.863  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.871   1.831  -1.168  1.00  0.00           H  
HETATM   39  H7  UNL     1      -1.772   0.591   1.142  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.385   0.240   0.387  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.113  -1.585  -1.710  1.00  0.00           H  
HETATM   42  H10 UNL     1      -2.436  -2.927  -0.776  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.321  -0.727  -1.127  1.00  0.00           H  
HETATM   44  H12 UNL     1      -4.793  -0.972   2.302  1.00  0.00           H  
HETATM   45  H13 UNL     1      -0.678  -0.931   1.628  1.00  0.00           H  
HETATM   46  H14 UNL     1      -1.822  -2.273   1.605  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.074  -3.634   1.111  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.418  -3.088  -0.539  1.00  0.00           H  
HETATM   49  H17 UNL     1       1.426  -3.500  -1.390  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.982  -2.931  -0.760  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.883  -6.613   0.277  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.492  -4.760   2.798  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.402  -1.211  -1.335  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.554  -0.254   0.160  1.00  0.00           H  
HETATM   55  H23 UNL     1       2.383  -0.559  -2.146  1.00  0.00           H  
HETATM   56  H24 UNL     1       3.207  -0.916  -0.596  1.00  0.00           H  
HETATM   57  H25 UNL     1       4.579   0.973  -1.175  1.00  0.00           H  
HETATM   58  H26 UNL     1       4.092   0.824   0.521  1.00  0.00           H  
HETATM   59  H27 UNL     1       6.214   2.947   0.680  1.00  0.00           H  
HETATM   60  H28 UNL     1       4.270   3.940  -2.202  1.00  0.00           H  
HETATM   61  H29 UNL     1       1.859   2.880  -0.377  1.00  0.00           H  
HETATM   62  H30 UNL     1       1.172   1.618   0.632  1.00  0.00           H  
HETATM   63  H31 UNL     1       0.322   2.810  -2.016  1.00  0.00           H  
HETATM   64  H32 UNL     1       0.240   1.052  -2.086  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   33
CONECT    4   34
CONECT    5    6   35   36
CONECT    6    7   32
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   15
CONECT   10   11   41   42
CONECT   11   12   12   13   14
CONECT   13   43
CONECT   14   44
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   23
CONECT   18   19   49   50
CONECT   19   20   20   21   22
CONECT   21   51
CONECT   22   52
CONECT   23   24   53   54
CONECT   24   25   55   56
CONECT   25   26   31
CONECT   26   27   57   58
CONECT   27   28   28   29   30
CONECT   29   59
CONECT   30   60
CONECT   31   32   61   62
CONECT   32   63   64
END

HMDB0247657
     RDKit          3D
Dotmp
 64 64  0  0  0  0  0  0  0  0999 V2000
   -3.7781    2.9452    0.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    3.5883    0.9923 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8451    2.9938    2.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    5.2624    1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480    3.3950   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    2.0328   -0.5515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    1.2207   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    0.2572    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -1.0759   -0.0605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310   -1.9016   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994   -2.0093    0.3858 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.7649   -3.4479    0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5847   -1.1279   -0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765   -1.4234    1.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -1.7150    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -2.7113    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -2.1770    0.2593 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -3.2035   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -4.6912    0.5888 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3032   -5.4524    0.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718   -5.6615    0.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851   -4.2501    2.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -0.9606   -0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   -0.3736   -1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    1.0061   -0.8240 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542    1.3729   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    3.1028   -0.1604 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.5124    3.6602    1.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082    3.4622   -0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    4.0046   -1.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    1.8149   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    1.8814   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    3.5226    2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182    5.3990    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    3.8439   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    3.9609   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    0.6321   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714    1.8310   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720    0.5906    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848    0.2397    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -1.5850   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -2.9272   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214   -0.7267   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7931   -0.9721    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -0.9310    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -2.2730    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -3.6342    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -3.0884   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -3.4999   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -2.9306   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834   -6.6135    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -4.7597    2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -1.2108   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544   -0.2544    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -0.5593   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.9163   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    0.9727   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918    0.8240    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144    2.9469    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    3.9401   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588    2.8799   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720    1.6179    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    2.8100   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404    1.0525   -2.0865 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
  2  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  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 25 31  1  0
 31 32  1  0
 32  6  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 26 57  1  0
 26 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 32 63  1  0
 32 64  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetra(methylene phosphonic acid)	HMDB
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetrakis(methylenephosphonic acid)	HMDB
1,4,7,10-Tetraazacyclododecanetrayl-1,4,7,10-tetrakis(methylene)tetrakisphosphonic acid	HMDB

Chemical Formula

C₁₂H₃₂N₄O₁₂P₄

Average Molecular Weight

548.299

Monoisotopic Molecular Weight

548.096720478

IUPAC Name

{[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]methyl}phosphonic acid

Traditional Name

[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]methylphosphonic acid

CAS Registry Number

Not Available

SMILES

OP(O)(=O)CN1CCN(CP(O)(O)=O)CCN(CP(O)(O)=O)CCN(CP(O)(O)=O)CC1

InChI Identifier

InChI=1S/C12H32N4O12P4/c17-29(18,19)9-13-1-2-14(10-30(20,21)22)5-6-16(12-32(26,27)28)8-7-15(4-3-13)11-31(23,24)25/h1-12H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)

InChI Key

RCXMQNIDOFXYDO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphonic acids and derivatives

Sub Class

Organic phosphonic acids

Direct Parent

Organic phosphonic acids

Alternative Parents

Substituents

Organophosphonic acid
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-0.9	ALOGPS
logP	-4.4	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	0.96	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	243.08 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	114.38 m³·mol⁻¹	ChemAxon
Polarizability	45.76 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	193.982	30932474
DeepCCS	[M-H]-	191.624	30932474
DeepCCS	[M-2H]-	224.509	30932474
DeepCCS	[M+Na]+	200.075	30932474
AllCCS	[M+H]+	210.8	32859911
AllCCS	[M+H-H2O]+	209.5	32859911
AllCCS	[M+NH4]+	212.1	32859911
AllCCS	[M+Na]+	212.4	32859911
AllCCS	[M-H]-	195.8	32859911
AllCCS	[M+Na-2H]-	197.2	32859911
AllCCS	[M+HCOO]-	198.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dotmp	OP(O)(=O)CN1CCN(CP(O)(O)=O)CCN(CP(O)(O)=O)CCN(CP(O)(O)=O)CC1	4666.8	Standard polar	33892256
Dotmp	OP(O)(=O)CN1CCN(CP(O)(O)=O)CCN(CP(O)(O)=O)CCN(CP(O)(O)=O)CC1	3478.2	Standard non polar	33892256
Dotmp	OP(O)(=O)CN1CCN(CP(O)(O)=O)CCN(CP(O)(O)=O)CCN(CP(O)(O)=O)CC1	4473.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dotmp,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1	4455.8	Semi standard non polar	33892256
Dotmp,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1	4035.8	Standard non polar	33892256
Dotmp,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1	7445.4	Standard polar	33892256
Dotmp,2TMS,isomer #1	C[Si](C)(C)OP(=O)(CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1)O[Si](C)(C)C	4342.3	Semi standard non polar	33892256
Dotmp,2TMS,isomer #1	C[Si](C)(C)OP(=O)(CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1)O[Si](C)(C)C	4061.9	Standard non polar	33892256
Dotmp,2TMS,isomer #1	C[Si](C)(C)OP(=O)(CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1)O[Si](C)(C)C	6930.4	Standard polar	33892256
Dotmp,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O[Si](C)(C)C)CC1	4436.2	Semi standard non polar	33892256
Dotmp,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O[Si](C)(C)C)CC1	4061.0	Standard non polar	33892256
Dotmp,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O[Si](C)(C)C)CC1	6930.9	Standard polar	33892256
Dotmp,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O[Si](C)(C)C)CCN(CP(=O)(O)O)CC1	4436.3	Semi standard non polar	33892256
Dotmp,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O[Si](C)(C)C)CCN(CP(=O)(O)O)CC1	4061.0	Standard non polar	33892256
Dotmp,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O[Si](C)(C)C)CCN(CP(=O)(O)O)CC1	6930.9	Standard polar	33892256
Dotmp,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1	4319.8	Semi standard non polar	33892256
Dotmp,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1	4059.6	Standard non polar	33892256
Dotmp,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1	6481.4	Standard polar	33892256
Dotmp,3TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCN(CP(=O)(O)O)CC1	4320.0	Semi standard non polar	33892256
Dotmp,3TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCN(CP(=O)(O)O)CC1	4059.6	Standard non polar	33892256
Dotmp,3TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCN(CP(=O)(O)O)CC1	6481.3	Standard polar	33892256
Dotmp,3TMS,isomer #3	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O[Si](C)(C)C)CCN(CP(=O)(O)O[Si](C)(C)C)CC1	4402.0	Semi standard non polar	33892256
Dotmp,3TMS,isomer #3	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O[Si](C)(C)C)CCN(CP(=O)(O)O[Si](C)(C)C)CC1	4056.1	Standard non polar	33892256
Dotmp,3TMS,isomer #3	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O[Si](C)(C)C)CCN(CP(=O)(O)O[Si](C)(C)C)CC1	6490.3	Standard polar	33892256
Dotmp,4TMS,isomer #1	C[Si](C)(C)OP(=O)(CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1)O[Si](C)(C)C	4247.9	Semi standard non polar	33892256
Dotmp,4TMS,isomer #1	C[Si](C)(C)OP(=O)(CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1)O[Si](C)(C)C	4075.8	Standard non polar	33892256
Dotmp,4TMS,isomer #1	C[Si](C)(C)OP(=O)(CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1)O[Si](C)(C)C	6065.0	Standard polar	33892256
Dotmp,4TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCN(CP(=O)(O)O[Si](C)(C)C)CC1	4295.5	Semi standard non polar	33892256
Dotmp,4TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCN(CP(=O)(O)O[Si](C)(C)C)CC1	4073.0	Standard non polar	33892256
Dotmp,4TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCN(CP(=O)(O)O[Si](C)(C)C)CC1	6082.4	Standard polar	33892256
Dotmp,4TMS,isomer #3	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O[Si](C)(C)C)CCN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1	4295.9	Semi standard non polar	33892256
Dotmp,4TMS,isomer #3	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O[Si](C)(C)C)CCN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1	4072.8	Standard non polar	33892256
Dotmp,4TMS,isomer #3	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O[Si](C)(C)C)CCN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1	6082.5	Standard polar	33892256
Dotmp,4TMS,isomer #4	C[Si](C)(C)OP(=O)(CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCN(CP(=O)(O)O)CC1)O[Si](C)(C)C	4246.9	Semi standard non polar	33892256
Dotmp,4TMS,isomer #4	C[Si](C)(C)OP(=O)(CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCN(CP(=O)(O)O)CC1)O[Si](C)(C)C	4076.4	Standard non polar	33892256
Dotmp,4TMS,isomer #4	C[Si](C)(C)OP(=O)(CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCN(CP(=O)(O)O)CC1)O[Si](C)(C)C	6064.9	Standard polar	33892256
Dotmp,4TMS,isomer #5	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O[Si](C)(C)C)CCN(CP(=O)(O)O[Si](C)(C)C)CCN(CP(=O)(O)O[Si](C)(C)C)CC1	4336.6	Semi standard non polar	33892256
Dotmp,4TMS,isomer #5	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O[Si](C)(C)C)CCN(CP(=O)(O)O[Si](C)(C)C)CCN(CP(=O)(O)O[Si](C)(C)C)CC1	4066.7	Standard non polar	33892256
Dotmp,4TMS,isomer #5	C[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O[Si](C)(C)C)CCN(CP(=O)(O)O[Si](C)(C)C)CCN(CP(=O)(O)O[Si](C)(C)C)CC1	6098.8	Standard polar	33892256
Dotmp,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1	4725.3	Semi standard non polar	33892256
Dotmp,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1	4207.4	Standard non polar	33892256
Dotmp,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1	7526.0	Standard polar	33892256
Dotmp,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1)O[Si](C)(C)C(C)(C)C	4897.5	Semi standard non polar	33892256
Dotmp,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1)O[Si](C)(C)C(C)(C)C	4382.6	Standard non polar	33892256
Dotmp,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1)O[Si](C)(C)C(C)(C)C	7006.4	Standard polar	33892256
Dotmp,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CC1	4927.3	Semi standard non polar	33892256
Dotmp,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CC1	4382.0	Standard non polar	33892256
Dotmp,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CC1	6977.7	Standard polar	33892256
Dotmp,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CCN(CP(=O)(O)O)CC1	4927.4	Semi standard non polar	33892256
Dotmp,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CCN(CP(=O)(O)O)CC1	4381.9	Standard non polar	33892256
Dotmp,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CCN(CP(=O)(O)O)CC1	6977.7	Standard polar	33892256
Dotmp,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC1	5027.2	Semi standard non polar	33892256
Dotmp,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC1	4477.5	Standard non polar	33892256
Dotmp,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC1	6517.4	Standard polar	33892256
Dotmp,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCN(CP(=O)(O)O)CC1	5026.3	Semi standard non polar	33892256
Dotmp,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCN(CP(=O)(O)O)CC1	4477.5	Standard non polar	33892256
Dotmp,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCN(CP(=O)(O)O)CC1	6517.4	Standard polar	33892256
Dotmp,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CCN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CC1	5020.2	Semi standard non polar	33892256
Dotmp,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CCN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CC1	4477.9	Standard non polar	33892256
Dotmp,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CCN(CP(=O)(O)O[Si](C)(C)C(C)(C)C)CC1	6508.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotmp 10V, Positive-QTOF	splash10-0002-0000490000-082098a188dc7255660c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotmp 20V, Positive-QTOF	splash10-0a4j-0006970000-e482246f68cd4d0308ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotmp 40V, Positive-QTOF	splash10-0a4i-0009000000-3a6c3d09c8310d802f99	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotmp 10V, Negative-QTOF	splash10-004j-9000030000-cd6e36faeefe8bed945d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotmp 20V, Negative-QTOF	splash10-004i-9000000000-f129fd51621ae1a2ff73	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotmp 40V, Negative-QTOF	splash10-0059-9000000000-f5f8a53a18e873ba4bd7	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

C00007462

Chemspider ID

111082

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124761

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 Dotmp (HMDB0247657)

MOL for HMDB0247657 (Dotmp)

3D MOL for HMDB0247657 (Dotmp)

3D SDF for HMDB0247657 (Dotmp)

3D-SDF for HMDB0247657 (Dotmp)

PDB for HMDB0247657 (Dotmp)

3D PDB for HMDB0247657 (Dotmp)

SMILES for HMDB0247657 (Dotmp)

INCHI for HMDB0247657 (Dotmp)

Structure for HMDB0247657 (Dotmp)

3D Structure for HMDB0247657 (Dotmp)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra

NMR Spectra