NP-MRD: Showing NP-Card for Tetracosene (NP0015164)

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Record Information

Version

2.0

Created at

2021-01-06 00:18:04 UTC

Updated at

2021-07-15 17:19:13 UTC

NP-MRD ID

NP0015164

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tetracosene

Provided By

NPAtlas

Description

Tetracosene is found in Aspergillus ustus and Hamamelis virginiana. Based on a literature review very few articles have been published on 1-tetracosene.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117163D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242117163D          

 72 71  0  0  0  0            999 V2000
   10.7904   -0.5337   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9568   -0.1531   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1050    1.0587   -0.4178 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6484    0.6568   -0.3265 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3114   -0.3274   -1.4200 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8812   -0.7663   -1.3862 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5166   -1.4381   -0.0959 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0827   -1.8639   -0.0953 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1293   -0.6959   -0.2731 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2593    0.3197    0.8036 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3170    1.4627    0.5729 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8976    0.9533    0.5638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0881    2.0834    0.3543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4892    1.5456    0.3364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8053    0.8864    1.6310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2168    0.3324    1.6784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4560   -0.6953    0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8708   -1.2213    0.6977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9201   -0.1639    0.5222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2652   -0.8497    0.6323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4206    0.0841    0.4789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4352    0.7820   -0.8432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5180   -0.1748   -2.0038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7572   -1.0199   -1.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8457    0.0620   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4109   -1.4088   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9037   -0.7479    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3571    1.7246    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3371    1.5785   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0400    1.5750   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4779    0.2783    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0316   -1.1431   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4616    0.2182   -2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    0.0471   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -1.5227   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -0.7599    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271   -2.3794   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821   -2.4314    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146   -2.5429   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074   -1.1708   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115   -0.3168   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    0.6821    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -0.1016    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    2.1421    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    2.0442   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    0.2291   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    0.3908    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    2.5006   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    2.8869    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    2.3365    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    0.8631   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400    0.0890    1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    1.6778    2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623   -0.1577    2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    1.1489    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -1.5738    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696   -0.2189   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9927   -1.6425    1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0311   -1.9832   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8712    0.6599    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813    0.2867   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3066   -1.2689    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3621   -0.4367    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2851    0.8894    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3114    1.4661   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
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 11 44  1  0  0  0  0
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 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
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 20 63  1  0  0  0  0
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 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015164

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H48/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-24H2,2H3

> <INCHI_KEY>
ZDLBWMYNYNATIW-UHFFFAOYSA-N

> <FORMULA>
C24H48

> <MOLECULAR_WEIGHT>
336.648

> <EXACT_MASS>
336.375601546

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
47.18366861604501

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetracos-1-ene

> <ALOGPS_LOGP>
10.41

> <JCHEM_LOGP>
10.829385876333333

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
112.27029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracos-1-ene

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 71  0  0  0  0  0  0  0  0999 V2000
   10.7904   -0.5337   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9568   -0.1531   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1050    1.0587   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6484    0.6568   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3114   -0.3274   -1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8812   -0.7663   -1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5166   -1.4381   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827   -1.8639   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -0.6959   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593    0.3197    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170    1.4627    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    0.9533    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    2.0834    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892    1.5456    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    0.8864    1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    0.3324    1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -0.6953    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8708   -1.2213    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201   -0.1639    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2652   -0.8497    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4206    0.0841    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4352    0.7820   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5180   -0.1748   -2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7572   -1.0199   -1.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8457    0.0620   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4109   -1.4088   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9037   -0.7479    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3371    1.5785   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0400    1.5750   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4779    0.2783    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0316   -1.1431   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4616    0.2182   -2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    0.0471   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -1.5227   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -0.7599    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271   -2.3794   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2115   -0.3168   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    0.6821    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -0.1016    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    2.1421    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    2.0442   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    0.2291   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    0.3908    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    2.5006   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    2.8869    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    2.3365    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2696   -0.2189   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9927   -1.6425    1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0311   -1.9832   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8712    0.6599    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813    0.2867   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3066   -1.2689    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2728   -1.6891   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5958    0.4680   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0327   -1.2796   -3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5712   -0.4341   -1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6420   -1.9396   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 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
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      10.790  -0.534  -1.220  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.957  -0.153  -0.269  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.105   1.059  -0.418  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.648   0.657  -0.327  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.311  -0.327  -1.420  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.881  -0.766  -1.386  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.517  -1.438  -0.096  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.083  -1.864  -0.095  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.129  -0.696  -0.273  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.259   0.320   0.804  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.317   1.463   0.573  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.898   0.953   0.564  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.088   2.083   0.354  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.489   1.546   0.336  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.805   0.886   1.631  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.217   0.332   1.678  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.456  -0.695   0.612  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.871  -1.221   0.698  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.920  -0.164   0.522  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.265  -0.850   0.632  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.421   0.084   0.479  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.435   0.782  -0.843  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.518  -0.175  -2.004  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.757  -1.020  -1.962  0.00  0.00           C+0
HETATM   25  H   UNK     0      10.846   0.062  -2.129  0.00  0.00           H+0
HETATM   26  H   UNK     0      11.411  -1.409  -1.121  0.00  0.00           H+0
HETATM   27  H   UNK     0       9.904  -0.748   0.636  0.00  0.00           H+0
HETATM   28  H   UNK     0       9.357   1.725   0.435  0.00  0.00           H+0
HETATM   29  H   UNK     0       9.337   1.579  -1.362  0.00  0.00           H+0
HETATM   30  H   UNK     0       7.040   1.575  -0.476  0.00  0.00           H+0
HETATM   31  H   UNK     0       7.478   0.278   0.684  0.00  0.00           H+0
HETATM   32  H   UNK     0       8.032  -1.143  -1.407  0.00  0.00           H+0
HETATM   33  H   UNK     0       7.462   0.218  -2.390  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.187   0.047  -1.638  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.766  -1.523  -2.217  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.724  -0.760   0.736  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.127  -2.379  -0.043  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.882  -2.431   0.824  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.915  -2.543  -0.953  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.107  -1.171  -0.176  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.212  -0.317  -1.285  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.299   0.682   0.953  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.978  -0.102   1.815  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.400   2.142   1.466  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.561   2.044  -0.340  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.724   0.229  -0.284  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.760   0.391   1.490  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.132   2.501  -0.658  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.043   2.887   1.103  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.245   2.337   0.149  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.551   0.863  -0.538  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.140   0.089   1.955  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.766   1.678   2.425  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.362  -0.158   2.663  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.932   1.149   1.597  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.788  -1.574   0.723  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.270  -0.219  -0.378  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.993  -1.643   1.714  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.031  -1.983  -0.096  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.871   0.660   1.239  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.881   0.287  -0.512  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.307  -1.269   1.676  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.273  -1.689  -0.077  0.00  0.00           H+0
HETATM   64  H   UNK     0      -9.362  -0.437   0.710  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.285   0.889   1.259  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.311   1.466  -0.845  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.532   1.395  -0.941  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.593  -0.752  -2.102  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.596   0.468  -2.929  0.00  0.00           H+0
HETATM   70  H   UNK     0     -10.033  -1.280  -3.001  0.00  0.00           H+0
HETATM   71  H   UNK     0     -10.571  -0.434  -1.482  0.00  0.00           H+0
HETATM   72  H   UNK     0      -9.642  -1.940  -1.364  0.00  0.00           H+0
CONECT    1    2   25   26                                                  
CONECT    2    1    3   27                                                  
CONECT    3    2    4   28   29                                             
CONECT    4    3    5   30   31                                             
CONECT    5    4    6   32   33                                             
CONECT    6    5    7   34   35                                             
CONECT    7    6    8   36   37                                             
CONECT    8    7    9   38   39                                             
CONECT    9    8   10   40   41                                             
CONECT   10    9   11   42   43                                             
CONECT   11   10   12   44   45                                             
CONECT   12   11   13   46   47                                             
CONECT   13   12   14   48   49                                             
CONECT   14   13   15   50   51                                             
CONECT   15   14   16   52   53                                             
CONECT   16   15   17   54   55                                             
CONECT   17   16   18   56   57                                             
CONECT   18   17   19   58   59                                             
CONECT   19   18   20   60   61                                             
CONECT   20   19   21   62   63                                             
CONECT   21   20   22   64   65                                             
CONECT   22   21   23   66   67                                             
CONECT   23   22   24   68   69                                             
CONECT   24   23   70   71   72                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  142    0
END

RDKit          3D

72 71  0  0  0  0  0  0  0  0999 V2000
   10.7904   -0.5337   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9568   -0.1531   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5166   -1.4381   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827   -1.8639   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2593    0.3197    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170    1.4627    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    0.9533    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    2.0834    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892    1.5456    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    0.8864    1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    0.3324    1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7572   -1.0199   -1.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4109   -1.4088   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1074   -1.1708   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2990    0.6821    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -0.1016    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    2.1421    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    2.0442   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1317    2.5006   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2728   -1.6891   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3114    1.4661   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5930   -0.7521   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0327   -1.2796   -3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5712   -0.4341   -1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6420   -1.9396   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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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 23 24  1  0
  1 25  1  0
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 23 69  1  0
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 24 72  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₄H₄₈

Average Mass

336.6480 Da

Monoisotopic Mass

336.37560 Da

IUPAC Name

tetracos-1-ene

Traditional Name

tetracos-1-ene

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCC=C

InChI Identifier

InChI=1S/C24H48/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-24H2,2H3

InChI Key

ZDLBWMYNYNATIW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus ustus	NPAtlas	26811110
Hamamelis virginiana	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Unsaturated aliphatic hydrocarbons

Direct Parent

Unsaturated aliphatic hydrocarbons

Alternative Parents

Alkenes

Substituents

Unsaturated aliphatic hydrocarbon
Olefin
Alkene
Acyclic olefin
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydrocarbons (LMFA11000328 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	10.41	ALOGPS
logP	10.83	ChemAxon
logS	-7.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	112.27 m³·mol⁻¹	ChemAxon
Polarizability	47.18 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001695

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

74395

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

82436

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tetracosene (NP0015164)

MOL for NP0015164 (Tetracosene)

3D MOL for NP0015164 (Tetracosene)

3D SDF for NP0015164 (Tetracosene)

3D-SDF for NP0015164 (Tetracosene)

PDB for NP0015164 (Tetracosene)

3D PDB for NP0015164 (Tetracosene)

SMILES for NP0015164 (Tetracosene)

INCHI for NP0015164 (Tetracosene)

Structure for NP0015164 (Tetracosene)

3D Structure for NP0015164 (Tetracosene)