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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:07:20 UTC

Update Date

2021-09-26 22:54:56 UTC

HMDB ID

HMDB0246083

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,8,13,18,23-Pentaazapentacosane

Description

3,8,13,18,23-Pentaazapentacosane, also known as be 4-4-4-4 or papc hydrochloride, belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. Based on a literature review very few articles have been published on 3,8,13,18,23-Pentaazapentacosane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,8,13,18,23-pentaazapentacosane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,8,13,18,23-Pentaazapentacosane 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

HMDB0246083
     RDKit          3D
3,8,13,18,23-Pentaazapentacosane
 72 71  0  0  0  0  0  0  0  0999 V2000
   10.3225    1.9018    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6801    0.7310   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7304    0.0237    0.1224 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5074    0.6565    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5630    0.8738   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912   -0.4483   -1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428   -1.3900   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -0.9532    0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -1.9688    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431   -1.8211    1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -1.9538    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -0.9419   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    0.3898    0.3082 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    0.6062    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    0.5329    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    0.7540    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519    0.6892    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633   -0.6235   -0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3638   -0.7992   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7232    0.1133   -1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1835   -0.0450   -1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0369    0.2687   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4565    0.1717   -0.9898 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1518    0.4854    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6326    0.4855    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6499    2.7156    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9313    1.5153    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0967    2.3163   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5178    0.0075   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2862    1.0368   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0766   -0.5428    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578   -0.0442    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776    1.6025    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326    1.3079   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519    1.5430   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597   -0.1970   -2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0365   -0.9350   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622   -1.7560    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762   -2.3140   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929   -0.0488    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880   -2.9971    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015   -2.0299    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -2.6285    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570   -0.8165    2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -3.0091    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -1.8683    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -1.2040   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345   -0.9390   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.0532   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    1.6473    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   -0.0404    1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -0.4356   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    1.3562   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -0.0584    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913    1.7508    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260    1.4695   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008    0.8877    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   -0.6472   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100   -1.8474   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9779   -0.6695    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864   -0.1056   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560    1.1923   -1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3340   -1.1299   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4396    0.5586   -2.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8699   -0.5124    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7950    1.2736   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6816   -0.8272   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8554   -0.3049    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7920    1.4503    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9753   -0.0537   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9654    1.5425    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0988    0.0429    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
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 23 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
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  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
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 22 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
M  END


  Mrv1652309112101072D          

 25 24  0  0  0  0            999 V2000
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    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
  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
 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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246083

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNCCCCNCCCCNCCCCNCCCCNCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H47N5/c1-3-21-13-5-7-15-23-17-9-11-19-25-20-12-10-18-24-16-8-6-14-22-4-2/h21-25H,3-20H2,1-2H3

> <INCHI_KEY>
NPPQUDMGFNXAFH-UHFFFAOYSA-N

> <FORMULA>
C20H47N5

> <MOLECULAR_WEIGHT>
357.631

> <EXACT_MASS>
357.383146533

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
48.84003183338089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,8,13,18,23-pentaazapentacosane

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.3724134176666674

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA_STRONGEST_BASIC>
11.39905675210558

> <JCHEM_POLAR_SURFACE_AREA>
60.15

> <JCHEM_REFRACTIVITY>
113.12819999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,8,13,18,23-pentaazapentacosane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246083
     RDKit          3D
3,8,13,18,23-Pentaazapentacosane
 72 71  0  0  0  0  0  0  0  0999 V2000
   10.3225    1.9018    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6801    0.7310   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7304    0.0237    0.1224 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5074    0.6565    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5630    0.8738   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912   -0.4483   -1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428   -1.3900   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -0.9532    0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -1.9688    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431   -1.8211    1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -1.9538    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -0.9419   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    0.3898    0.3082 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    0.6062    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    0.5329    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    0.7540    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519    0.6892    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633   -0.6235   -0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3638   -0.7992   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7232    0.1133   -1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1835   -0.0450   -1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0369    0.2687   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4565    0.1717   -0.9898 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1518    0.4854    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6326    0.4855    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6499    2.7156    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9313    1.5153    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0967    2.3163   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5178    0.0075   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2862    1.0368   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0766   -0.5428    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578   -0.0442    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776    1.6025    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326    1.3079   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519    1.5430   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597   -0.1970   -2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0365   -0.9350   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622   -1.7560    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762   -2.3140   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929   -0.0488    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880   -2.9971    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015   -2.0299    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -2.6285    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570   -0.8165    2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -3.0091    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -1.8683    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -1.2040   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345   -0.9390   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.0532   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    1.6473    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   -0.0404    1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -0.4356   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    1.3562   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -0.0584    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913    1.7508    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260    1.4695   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008    0.8877    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   -0.6472   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100   -1.8474   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9779   -0.6695    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864   -0.1056   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560    1.1923   -1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3340   -1.1299   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4396    0.5586   -2.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8699   -0.5124    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7950    1.2736   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6816   -0.8272   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8554   -0.3049    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7920    1.4503    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9753   -0.0537   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9654    1.5425    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0988    0.0429    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  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      24.076  15.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      26.744  15.440   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      28.077  14.670   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.411  15.440   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.745  14.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.078  15.440   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      33.412  14.670   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      34.746  15.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.079  14.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.413  15.440   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.747  14.670   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      40.080  15.440   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      41.414  14.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.748  15.440   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      44.082  14.670   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      45.415  15.440   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      46.749  14.670   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      48.083  15.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      49.416  14.670   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      50.750  15.440   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      52.084  14.670   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      53.417  15.440   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      54.751  14.670   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      56.085  15.440   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0246083
HETATM    1  C1  UNL     1      10.322   1.902   0.051  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.680   0.731  -0.646  1.00  0.00           C  
HETATM    3  N1  UNL     1       8.730   0.024   0.122  1.00  0.00           N  
HETATM    4  C3  UNL     1       7.507   0.657   0.435  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.563   0.874  -0.731  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.191  -0.448  -1.379  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.543  -1.390  -0.451  1.00  0.00           C  
HETATM    8  N2  UNL     1       4.276  -0.953   0.125  1.00  0.00           N  
HETATM    9  C7  UNL     1       3.964  -1.969   1.112  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.643  -1.821   1.776  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.489  -1.954   0.857  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.374  -0.942  -0.205  1.00  0.00           C  
HETATM   13  N3  UNL     1       1.237   0.390   0.308  1.00  0.00           N  
HETATM   14  C11 UNL     1       0.029   0.606   1.042  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.245   0.533   0.198  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.388   0.754   1.153  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.752   0.689   0.573  1.00  0.00           C  
HETATM   18  N4  UNL     1      -3.963  -0.623  -0.014  1.00  0.00           N  
HETATM   19  C15 UNL     1      -5.364  -0.799  -0.367  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.723   0.113  -1.472  1.00  0.00           C  
HETATM   21  C17 UNL     1      -7.184  -0.045  -1.842  1.00  0.00           C  
HETATM   22  C18 UNL     1      -8.037   0.269  -0.654  1.00  0.00           C  
HETATM   23  N5  UNL     1      -9.457   0.172  -0.990  1.00  0.00           N  
HETATM   24  C19 UNL     1     -10.152   0.485   0.271  1.00  0.00           C  
HETATM   25  C20 UNL     1     -11.633   0.485   0.098  1.00  0.00           C  
HETATM   26  H1  UNL     1       9.650   2.716   0.306  1.00  0.00           H  
HETATM   27  H2  UNL     1      10.931   1.515   0.919  1.00  0.00           H  
HETATM   28  H3  UNL     1      11.097   2.316  -0.654  1.00  0.00           H  
HETATM   29  H4  UNL     1      10.518   0.007  -0.880  1.00  0.00           H  
HETATM   30  H5  UNL     1       9.286   1.037  -1.651  1.00  0.00           H  
HETATM   31  H6  UNL     1       9.077  -0.543   0.900  1.00  0.00           H  
HETATM   32  H7  UNL     1       6.958  -0.044   1.136  1.00  0.00           H  
HETATM   33  H8  UNL     1       7.578   1.603   0.993  1.00  0.00           H  
HETATM   34  H9  UNL     1       5.633   1.308  -0.323  1.00  0.00           H  
HETATM   35  H10 UNL     1       6.952   1.543  -1.498  1.00  0.00           H  
HETATM   36  H11 UNL     1       5.460  -0.197  -2.185  1.00  0.00           H  
HETATM   37  H12 UNL     1       7.036  -0.935  -1.884  1.00  0.00           H  
HETATM   38  H13 UNL     1       6.162  -1.756   0.383  1.00  0.00           H  
HETATM   39  H14 UNL     1       5.276  -2.314  -1.041  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.493  -0.049   0.637  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.988  -2.997   0.650  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.802  -2.030   1.873  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.607  -2.628   2.567  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.657  -0.816   2.282  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.416  -3.009   0.453  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.565  -1.868   1.504  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.444  -1.204  -0.809  1.00  0.00           H  
HETATM   48  H23 UNL     1       2.235  -0.939  -0.933  1.00  0.00           H  
HETATM   49  H24 UNL     1       1.212   1.053  -0.519  1.00  0.00           H  
HETATM   50  H25 UNL     1       0.118   1.647   1.472  1.00  0.00           H  
HETATM   51  H26 UNL     1      -0.088  -0.040   1.935  1.00  0.00           H  
HETATM   52  H27 UNL     1      -1.311  -0.436  -0.322  1.00  0.00           H  
HETATM   53  H28 UNL     1      -1.205   1.356  -0.548  1.00  0.00           H  
HETATM   54  H29 UNL     1      -2.327  -0.058   1.935  1.00  0.00           H  
HETATM   55  H30 UNL     1      -2.191   1.751   1.640  1.00  0.00           H  
HETATM   56  H31 UNL     1      -3.826   1.469  -0.214  1.00  0.00           H  
HETATM   57  H32 UNL     1      -4.501   0.888   1.357  1.00  0.00           H  
HETATM   58  H33 UNL     1      -3.414  -0.647  -0.905  1.00  0.00           H  
HETATM   59  H34 UNL     1      -5.510  -1.847  -0.705  1.00  0.00           H  
HETATM   60  H35 UNL     1      -5.978  -0.669   0.554  1.00  0.00           H  
HETATM   61  H36 UNL     1      -5.086  -0.106  -2.358  1.00  0.00           H  
HETATM   62  H37 UNL     1      -5.556   1.192  -1.240  1.00  0.00           H  
HETATM   63  H38 UNL     1      -7.334  -1.130  -2.122  1.00  0.00           H  
HETATM   64  H39 UNL     1      -7.440   0.559  -2.713  1.00  0.00           H  
HETATM   65  H40 UNL     1      -7.870  -0.512   0.134  1.00  0.00           H  
HETATM   66  H41 UNL     1      -7.795   1.274  -0.263  1.00  0.00           H  
HETATM   67  H42 UNL     1      -9.682  -0.827  -1.208  1.00  0.00           H  
HETATM   68  H43 UNL     1      -9.855  -0.305   1.005  1.00  0.00           H  
HETATM   69  H44 UNL     1      -9.792   1.450   0.672  1.00  0.00           H  
HETATM   70  H45 UNL     1     -11.975  -0.054  -0.780  1.00  0.00           H  
HETATM   71  H46 UNL     1     -11.965   1.542   0.067  1.00  0.00           H  
HETATM   72  H47 UNL     1     -12.099   0.043   1.012  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   58
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   67
CONECT   24   25   68   69
CONECT   25   70   71   72
END

HMDB0246083
     RDKit          3D
3,8,13,18,23-Pentaazapentacosane
 72 71  0  0  0  0  0  0  0  0999 V2000
   10.3225    1.9018    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6801    0.7310   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7304    0.0237    0.1224 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5074    0.6565    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5630    0.8738   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912   -0.4483   -1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428   -1.3900   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -0.9532    0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -1.9688    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431   -1.8211    1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -1.9538    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -0.9419   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    0.3898    0.3082 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    0.6062    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    0.5329    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    0.7540    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519    0.6892    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633   -0.6235   -0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3638   -0.7992   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7232    0.1133   -1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1835   -0.0450   -1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0369    0.2687   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4565    0.1717   -0.9898 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1518    0.4854    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6326    0.4855    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6499    2.7156    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9313    1.5153    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0967    2.3163   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5178    0.0075   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2862    1.0368   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0766   -0.5428    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578   -0.0442    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776    1.6025    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326    1.3079   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519    1.5430   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597   -0.1970   -2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0365   -0.9350   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622   -1.7560    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762   -2.3140   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929   -0.0488    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880   -2.9971    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015   -2.0299    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -2.6285    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570   -0.8165    2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -3.0091    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -1.8683    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -1.2040   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345   -0.9390   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.0532   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    1.6473    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   -0.0404    1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -0.4356   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    1.3562   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -0.0584    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913    1.7508    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260    1.4695   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008    0.8877    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   -0.6472   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100   -1.8474   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9779   -0.6695    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864   -0.1056   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560    1.1923   -1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3340   -1.1299   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4396    0.5586   -2.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8699   -0.5124    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7950    1.2736   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6816   -0.8272   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8554   -0.3049    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7920    1.4503    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9753   -0.0537   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9654    1.5425    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0988    0.0429    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
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 12 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
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 15 52  1  0
 15 53  1  0
 16 54  1  0
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 19 60  1  0
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 20 62  1  0
 21 63  1  0
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 22 65  1  0
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 23 67  1  0
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 24 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
BE 4-4-4-4	HMDB
BE-4-4-4-4	HMDB
1,19-Bis(ethylamino)-5,10,15-triazanonadecane	HMDB
BE 4-4-4-4 pentahydrochloride	HMDB
PAPC hydrochloride	HMDB

Chemical Formula

C₂₀H₄₇N₅

Average Molecular Weight

357.631

Monoisotopic Molecular Weight

357.383146533

IUPAC Name

3,8,13,18,23-pentaazapentacosane

Traditional Name

3,8,13,18,23-pentaazapentacosane

CAS Registry Number

Not Available

SMILES

CCNCCCCNCCCCNCCCCNCCCCNCC

InChI Identifier

InChI=1S/C20H47N5/c1-3-21-13-5-7-15-23-17-9-11-19-25-20-12-10-18-24-16-8-6-14-22-4-2/h21-25H,3-20H2,1-2H3

InChI Key

NPPQUDMGFNXAFH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylamines

Alternative Parents

Substituents

Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	1.97	ALOGPS
logP	1.37	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	11.4	ChemAxon
Physiological Charge	5	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	60.15 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	113.13 m³·mol⁻¹	ChemAxon
Polarizability	48.84 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	182.246	30932474
DeepCCS	[M-H]-	179.696	30932474
DeepCCS	[M-2H]-	214.361	30932474
DeepCCS	[M+Na]+	190.2	30932474
AllCCS	[M+H]+	197.1	32859911
AllCCS	[M+H-H2O]+	195.2	32859911
AllCCS	[M+NH4]+	198.8	32859911
AllCCS	[M+Na]+	199.3	32859911
AllCCS	[M-H]-	189.9	32859911
AllCCS	[M+Na-2H]-	191.8	32859911
AllCCS	[M+HCOO]-	194.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.6889 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.96 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	357.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	226.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	106.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	191.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	70.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	348.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	276.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1420.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	611.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	57.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	521.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	210.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	322.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1773.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1077.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	433.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,8,13,18,23-Pentaazapentacosane	CCNCCCCNCCCCNCCCCNCCCCNCC	3141.9	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane	CCNCCCCNCCCCNCCCCNCCCCNCC	3150.6	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane	CCNCCCCNCCCCNCCCCNCCCCNCC	2979.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,8,13,18,23-Pentaazapentacosane,1TMS,isomer #1	CCNCCCCNCCCCNCCCCNCCCCN(CC)[Si](C)(C)C	3236.6	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,1TMS,isomer #1	CCNCCCCNCCCCNCCCCNCCCCN(CC)[Si](C)(C)C	3312.4	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,1TMS,isomer #1	CCNCCCCNCCCCNCCCCNCCCCN(CC)[Si](C)(C)C	3929.0	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,1TMS,isomer #2	CCNCCCCNCCCCNCCCCN(CCCCNCC)[Si](C)(C)C	3112.3	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,1TMS,isomer #2	CCNCCCCNCCCCNCCCCN(CCCCNCC)[Si](C)(C)C	3279.6	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,1TMS,isomer #2	CCNCCCCNCCCCNCCCCN(CCCCNCC)[Si](C)(C)C	3926.1	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,1TMS,isomer #3	CCNCCCCNCCCCN(CCCCNCCCCNCC)[Si](C)(C)C	3111.7	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,1TMS,isomer #3	CCNCCCCNCCCCN(CCCCNCCCCNCC)[Si](C)(C)C	3278.6	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,1TMS,isomer #3	CCNCCCCNCCCCN(CCCCNCCCCNCC)[Si](C)(C)C	3926.0	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TMS,isomer #1	CCN(CCCCNCCCCNCCCCNCCCCN(CC)[Si](C)(C)C)[Si](C)(C)C	3329.1	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TMS,isomer #1	CCN(CCCCNCCCCNCCCCNCCCCN(CC)[Si](C)(C)C)[Si](C)(C)C	3440.0	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TMS,isomer #1	CCN(CCCCNCCCCNCCCCNCCCCN(CC)[Si](C)(C)C)[Si](C)(C)C	3615.8	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TMS,isomer #2	CCNCCCCN(CCCCNCCCCNCCCCN(CC)[Si](C)(C)C)[Si](C)(C)C	3238.4	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TMS,isomer #2	CCNCCCCN(CCCCNCCCCNCCCCN(CC)[Si](C)(C)C)[Si](C)(C)C	3403.1	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TMS,isomer #2	CCNCCCCN(CCCCNCCCCNCCCCN(CC)[Si](C)(C)C)[Si](C)(C)C	3613.8	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TMS,isomer #3	CCNCCCCNCCCCN(CCCCNCCCCN(CC)[Si](C)(C)C)[Si](C)(C)C	3238.9	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TMS,isomer #3	CCNCCCCNCCCCN(CCCCNCCCCN(CC)[Si](C)(C)C)[Si](C)(C)C	3402.8	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TMS,isomer #3	CCNCCCCNCCCCN(CCCCNCCCCN(CC)[Si](C)(C)C)[Si](C)(C)C	3613.8	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TMS,isomer #4	CCNCCCCNCCCCNCCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C	3241.0	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TMS,isomer #4	CCNCCCCNCCCCNCCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C	3397.5	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TMS,isomer #4	CCNCCCCNCCCCNCCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C	3619.7	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TMS,isomer #5	CCNCCCCN(CCCCNCCCCN(CCCCNCC)[Si](C)(C)C)[Si](C)(C)C	3151.4	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TMS,isomer #5	CCNCCCCN(CCCCNCCCCN(CCCCNCC)[Si](C)(C)C)[Si](C)(C)C	3359.8	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TMS,isomer #5	CCNCCCCN(CCCCNCCCCN(CCCCNCC)[Si](C)(C)C)[Si](C)(C)C	3611.7	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TMS,isomer #6	CCNCCCCNCCCCN(CCCCN(CCCCNCC)[Si](C)(C)C)[Si](C)(C)C	3149.1	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TMS,isomer #6	CCNCCCCNCCCCN(CCCCN(CCCCNCC)[Si](C)(C)C)[Si](C)(C)C	3354.3	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TMS,isomer #6	CCNCCCCNCCCCN(CCCCN(CCCCNCC)[Si](C)(C)C)[Si](C)(C)C	3617.4	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TMS,isomer #1	CCN(CCCCNCCCCNCCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3377.5	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TMS,isomer #1	CCN(CCCCNCCCCNCCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3481.1	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TMS,isomer #1	CCN(CCCCNCCCCNCCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3444.9	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TMS,isomer #2	CCN(CCCCNCCCCN(CCCCNCCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3367.3	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TMS,isomer #2	CCN(CCCCNCCCCN(CCCCNCCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3485.6	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TMS,isomer #2	CCN(CCCCNCCCCN(CCCCNCCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3440.7	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TMS,isomer #3	CCNCCCCN(CCCCN(CCCCNCCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3289.8	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TMS,isomer #3	CCNCCCCN(CCCCN(CCCCNCCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3449.0	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TMS,isomer #3	CCNCCCCN(CCCCN(CCCCNCCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3445.2	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TMS,isomer #4	CCNCCCCN(CCCCNCCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3289.9	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TMS,isomer #4	CCNCCCCN(CCCCNCCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3449.2	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TMS,isomer #4	CCNCCCCN(CCCCNCCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3445.3	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TMS,isomer #5	CCNCCCCNCCCCN(CCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3298.0	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TMS,isomer #5	CCNCCCCNCCCCN(CCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3443.9	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TMS,isomer #5	CCNCCCCNCCCCN(CCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3449.4	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TMS,isomer #6	CCNCCCCN(CCCCN(CCCCN(CCCCNCC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3204.6	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TMS,isomer #6	CCNCCCCN(CCCCN(CCCCN(CCCCNCC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3413.3	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TMS,isomer #6	CCNCCCCN(CCCCN(CCCCN(CCCCNCC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3449.5	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,4TMS,isomer #1	CCN(CCCCN(CCCCNCCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3457.9	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,4TMS,isomer #1	CCN(CCCCN(CCCCNCCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3508.5	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,4TMS,isomer #1	CCN(CCCCN(CCCCNCCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3323.6	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,4TMS,isomer #2	CCN(CCCCNCCCCN(CCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3458.3	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,4TMS,isomer #2	CCN(CCCCNCCCCN(CCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3508.2	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,4TMS,isomer #2	CCN(CCCCNCCCCN(CCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3323.6	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,4TMS,isomer #3	CCNCCCCN(CCCCN(CCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3370.3	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,4TMS,isomer #3	CCNCCCCN(CCCCN(CCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3467.1	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,4TMS,isomer #3	CCNCCCCN(CCCCN(CCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3332.2	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,5TMS,isomer #1	CCN(CCCCN(CCCCN(CCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3567.7	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,5TMS,isomer #1	CCN(CCCCN(CCCCN(CCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3484.8	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,5TMS,isomer #1	CCN(CCCCN(CCCCN(CCCCN(CCCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3247.7	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,1TBDMS,isomer #1	CCNCCCCNCCCCNCCCCNCCCCN(CC)[Si](C)(C)C(C)(C)C	3510.6	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,1TBDMS,isomer #1	CCNCCCCNCCCCNCCCCNCCCCN(CC)[Si](C)(C)C(C)(C)C	3527.1	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,1TBDMS,isomer #1	CCNCCCCNCCCCNCCCCNCCCCN(CC)[Si](C)(C)C(C)(C)C	3846.9	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,1TBDMS,isomer #2	CCNCCCCNCCCCNCCCCN(CCCCNCC)[Si](C)(C)C(C)(C)C	3423.7	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,1TBDMS,isomer #2	CCNCCCCNCCCCNCCCCN(CCCCNCC)[Si](C)(C)C(C)(C)C	3477.4	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,1TBDMS,isomer #2	CCNCCCCNCCCCNCCCCN(CCCCNCC)[Si](C)(C)C(C)(C)C	3835.4	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,1TBDMS,isomer #3	CCNCCCCNCCCCN(CCCCNCCCCNCC)[Si](C)(C)C(C)(C)C	3423.0	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,1TBDMS,isomer #3	CCNCCCCNCCCCN(CCCCNCCCCNCC)[Si](C)(C)C(C)(C)C	3476.6	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,1TBDMS,isomer #3	CCNCCCCNCCCCN(CCCCNCCCCNCC)[Si](C)(C)C(C)(C)C	3835.2	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TBDMS,isomer #1	CCN(CCCCNCCCCNCCCCNCCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3831.5	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TBDMS,isomer #1	CCN(CCCCNCCCCNCCCCNCCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3840.9	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TBDMS,isomer #1	CCN(CCCCNCCCCNCCCCNCCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3615.5	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TBDMS,isomer #2	CCNCCCCN(CCCCNCCCCNCCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3755.6	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TBDMS,isomer #2	CCNCCCCN(CCCCNCCCCNCCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3795.6	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TBDMS,isomer #2	CCNCCCCN(CCCCNCCCCNCCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3612.7	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TBDMS,isomer #3	CCNCCCCNCCCCN(CCCCNCCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3755.5	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TBDMS,isomer #3	CCNCCCCNCCCCN(CCCCNCCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3795.3	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TBDMS,isomer #3	CCNCCCCNCCCCN(CCCCNCCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3612.7	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TBDMS,isomer #4	CCNCCCCNCCCCNCCCCN(CCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3772.0	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TBDMS,isomer #4	CCNCCCCNCCCCNCCCCN(CCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3789.3	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TBDMS,isomer #4	CCNCCCCNCCCCNCCCCN(CCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3616.1	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TBDMS,isomer #5	CCNCCCCN(CCCCNCCCCN(CCCCNCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3680.6	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TBDMS,isomer #5	CCNCCCCN(CCCCNCCCCN(CCCCNCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3745.2	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TBDMS,isomer #5	CCNCCCCN(CCCCNCCCCN(CCCCNCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3609.8	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TBDMS,isomer #6	CCNCCCCNCCCCN(CCCCN(CCCCNCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3698.3	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TBDMS,isomer #6	CCNCCCCNCCCCN(CCCCN(CCCCNCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3739.9	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,2TBDMS,isomer #6	CCNCCCCNCCCCN(CCCCN(CCCCNCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3613.3	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TBDMS,isomer #1	CCN(CCCCNCCCCNCCCCN(CCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4083.8	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TBDMS,isomer #1	CCN(CCCCNCCCCNCCCCN(CCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3970.1	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TBDMS,isomer #1	CCN(CCCCNCCCCNCCCCN(CCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3575.4	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TBDMS,isomer #2	CCN(CCCCNCCCCN(CCCCNCCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4064.1	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TBDMS,isomer #2	CCN(CCCCNCCCCN(CCCCNCCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3976.0	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TBDMS,isomer #2	CCN(CCCCNCCCCN(CCCCNCCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3572.7	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TBDMS,isomer #3	CCNCCCCN(CCCCN(CCCCNCCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4010.4	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TBDMS,isomer #3	CCNCCCCN(CCCCN(CCCCNCCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3914.4	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TBDMS,isomer #3	CCNCCCCN(CCCCN(CCCCNCCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3577.5	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TBDMS,isomer #4	CCNCCCCN(CCCCNCCCCN(CCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4010.5	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TBDMS,isomer #4	CCNCCCCN(CCCCNCCCCN(CCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3914.5	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TBDMS,isomer #4	CCNCCCCN(CCCCNCCCCN(CCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3577.5	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TBDMS,isomer #5	CCNCCCCNCCCCN(CCCCN(CCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4028.2	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TBDMS,isomer #5	CCNCCCCNCCCCN(CCCCN(CCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3909.8	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TBDMS,isomer #5	CCNCCCCNCCCCN(CCCCN(CCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3580.2	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TBDMS,isomer #6	CCNCCCCN(CCCCN(CCCCN(CCCCNCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3962.0	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TBDMS,isomer #6	CCNCCCCN(CCCCN(CCCCN(CCCCNCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3856.9	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,3TBDMS,isomer #6	CCNCCCCN(CCCCN(CCCCN(CCCCNCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3582.3	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,4TBDMS,isomer #1	CCN(CCCCN(CCCCNCCCCN(CCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4337.0	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,4TBDMS,isomer #1	CCN(CCCCN(CCCCNCCCCN(CCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4041.5	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,4TBDMS,isomer #1	CCN(CCCCN(CCCCNCCCCN(CCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3562.9	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,4TBDMS,isomer #2	CCN(CCCCNCCCCN(CCCCN(CCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4336.9	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,4TBDMS,isomer #2	CCN(CCCCNCCCCN(CCCCN(CCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4041.4	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,4TBDMS,isomer #2	CCN(CCCCNCCCCN(CCCCN(CCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3562.9	Standard polar	33892256
3,8,13,18,23-Pentaazapentacosane,4TBDMS,isomer #3	CCNCCCCN(CCCCN(CCCCN(CCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4281.9	Semi standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,4TBDMS,isomer #3	CCNCCCCN(CCCCN(CCCCN(CCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3991.2	Standard non polar	33892256
3,8,13,18,23-Pentaazapentacosane,4TBDMS,isomer #3	CCNCCCCN(CCCCN(CCCCN(CCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3566.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,8,13,18,23-Pentaazapentacosane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fb9-6981000000-acf3d2ac25bd067f9008	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,8,13,18,23-Pentaazapentacosane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,8,13,18,23-Pentaazapentacosane 10V, Positive-QTOF	splash10-0a4i-0009000000-fd44d2bec3936a26f85c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,8,13,18,23-Pentaazapentacosane 20V, Positive-QTOF	splash10-0a4i-0019000000-b56f0c208b3898d1b4d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,8,13,18,23-Pentaazapentacosane 40V, Positive-QTOF	splash10-0pi0-9410000000-a96427b9d6e0ffa9fcea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,8,13,18,23-Pentaazapentacosane 10V, Negative-QTOF	splash10-0a4i-0009000000-49da9a02dd169235b092	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,8,13,18,23-Pentaazapentacosane 20V, Negative-QTOF	splash10-0a4i-0009000000-69cee51604a9a0261aea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,8,13,18,23-Pentaazapentacosane 40V, Negative-QTOF	splash10-0a5c-5697000000-853e568fbb870d415813	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

327586

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

368998

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3,8,13,18,23-Pentaazapentacosane (HMDB0246083)

MOL for HMDB0246083 (3,8,13,18,23-Pentaazapentacosane)

3D MOL for HMDB0246083 (3,8,13,18,23-Pentaazapentacosane)

3D SDF for HMDB0246083 (3,8,13,18,23-Pentaazapentacosane)

3D-SDF for HMDB0246083 (3,8,13,18,23-Pentaazapentacosane)

PDB for HMDB0246083 (3,8,13,18,23-Pentaazapentacosane)

3D PDB for HMDB0246083 (3,8,13,18,23-Pentaazapentacosane)

SMILES for HMDB0246083 (3,8,13,18,23-Pentaazapentacosane)

INCHI for HMDB0246083 (3,8,13,18,23-Pentaazapentacosane)

Structure for HMDB0246083 (3,8,13,18,23-Pentaazapentacosane)

3D Structure for HMDB0246083 (3,8,13,18,23-Pentaazapentacosane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra