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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:21:21 UTC

Update Date

2022-03-07 02:53:47 UTC

HMDB ID

HMDB0033608

Secondary Accession Numbers

HMDB33608

Metabolite Identification

Common Name

2-Heptadecylfuran

Description

2-Heptadecylfuran belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-Heptadecylfuran has been detected, but not quantified in, fruits. This could make 2-heptadecylfuran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Heptadecylfuran.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0033608
     RDKit          3D
2-Heptadecylfuran
 60 60  0  0  0  0  0  0  0  0999 V2000
   -6.5922    2.0134   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9851    0.6146   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5317    0.7566   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350   -0.5627   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -1.5912   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348   -1.3506    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009   -1.1523    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -0.0451    2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971    0.3212    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   -0.7699    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -1.3336    1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695   -0.3070    2.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    0.3208    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -0.6865    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    0.0187   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074   -0.9592   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -0.2925   -1.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818    0.6830   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5266    1.4750   -1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1231    2.2499   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5323    1.9107    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438    0.9963    0.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1786    2.6225   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6860    1.9130   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025    2.3990   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1332    0.2275   -2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260   -0.0784   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    1.1301   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035    1.5048   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -0.5439   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971   -0.9078   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442   -2.6115   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4867   -1.7926   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2424   -2.1876    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2949   -0.4598    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   -1.3896    3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010   -2.1045    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -0.1180    3.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    0.8940    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235    0.8472    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    1.1861    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946   -1.5944    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -0.3884   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069   -2.1314    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -1.8382    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   -0.7746    3.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    0.4960    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    1.0711    1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651    0.8211    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821   -1.2164    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -1.3671    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.8575    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837    0.4882   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724   -1.7411   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606   -1.5049   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165    0.2062   -2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3583   -1.0444   -2.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7275    1.4621   -2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140    2.9967   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986    2.3619    1.3866 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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 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
 19 58  1  0
 20 59  1  0
 21 60  1  0
M  END


  Mrv0541 05061307142D          

 22 22  0  0  0  0            999 V2000
    9.3281    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0426    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7570    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4715    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1860    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9005    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6149    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3294    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0439    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7583    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4728    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1873    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9018    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6162    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3307    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0452    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7798    4.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7596    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2278    5.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3673    4.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4741    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5603    4.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033608

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C21H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22-21/h17,19-20H,2-16,18H2,1H3

> <INCHI_KEY>
ZDPKHSYNGVAHHN-UHFFFAOYSA-N

> <FORMULA>
C21H38O

> <MOLECULAR_WEIGHT>
306.5258

> <EXACT_MASS>
306.292265838

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
42.49811738923956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-heptadecylfuran

> <ALOGPS_LOGP>
9.25

> <JCHEM_LOGP>
8.504105029333333

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.63862064474792

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
97.26010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-heptadecylfuran

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033608
     RDKit          3D
2-Heptadecylfuran
 60 60  0  0  0  0  0  0  0  0999 V2000
   -6.5922    2.0134   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9851    0.6146   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5317    0.7566   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350   -0.5627   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -1.5912   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348   -1.3506    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009   -1.1523    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -0.0451    2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971    0.3212    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   -0.7699    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -1.3336    1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695   -0.3070    2.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    0.3208    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -0.6865    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    0.0187   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074   -0.9592   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -0.2925   -1.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818    0.6830   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5266    1.4750   -1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1231    2.2499   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5323    1.9107    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438    0.9963    0.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1786    2.6225   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6860    1.9130   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025    2.3990   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1332    0.2275   -2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260   -0.0784   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    1.1301   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035    1.5048   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -0.5439   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971   -0.9078   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442   -2.6115   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4867   -1.7926   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2424   -2.1876    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2949   -0.4598    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   -1.3896    3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010   -2.1045    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -0.1180    3.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    0.8940    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235    0.8472    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    1.1861    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946   -1.5944    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -0.3884   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069   -2.1314    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -1.8382    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   -0.7746    3.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    0.4960    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    1.0711    1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651    0.8211    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821   -1.2164    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -1.3671    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.8575    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837    0.4882   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724   -1.7411   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606   -1.5049   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165    0.2062   -2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3583   -1.0444   -2.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7275    1.4621   -2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140    2.9967   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986    2.3619    1.3866 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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 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
 19 58  1  0
 20 59  1  0
 21 60  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      17.412  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.746   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.080  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.413   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.747  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.081   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.414  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.748   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.082  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.415   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.749  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.083   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.417  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.750   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.084  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.418   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.522   8.818   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.751  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.492   9.962   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.752   7.484   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.085   9.336   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      40.246   7.804   0.000  0.00  0.00           O+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   18                                                       
CONECT   17   19   20                                                       
CONECT   18   16   21                                                       
CONECT   19   17   21                                                       
CONECT   20   17   22                                                       
CONECT   21   18   19   22                                                  
CONECT   22   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0033608
HETATM    1  C1  UNL     1      -6.592   2.013  -1.347  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.985   0.615  -1.521  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.532   0.757  -1.133  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.835  -0.563  -1.279  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.445  -1.591  -0.414  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.535  -1.351   1.011  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.501  -1.152   1.980  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.571  -0.045   2.118  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.597   0.321   1.092  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.676  -0.770   0.669  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.170  -1.334   1.758  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.070  -0.307   2.404  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.019   0.321   1.438  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.939  -0.687   0.785  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.876   0.019  -0.184  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.807  -0.959  -0.852  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.732  -0.293  -1.803  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.582   0.683  -1.079  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.527   1.475  -1.739  1.00  0.00           C  
HETATM   20  C20 UNL     1       8.123   2.250  -0.773  1.00  0.00           C  
HETATM   21  C21 UNL     1       7.532   1.911   0.425  1.00  0.00           C  
HETATM   22  O1  UNL     1       6.644   0.996   0.193  1.00  0.00           O  
HETATM   23  H1  UNL     1      -6.179   2.622  -2.173  1.00  0.00           H  
HETATM   24  H2  UNL     1      -7.686   1.913  -1.387  1.00  0.00           H  
HETATM   25  H3  UNL     1      -6.203   2.399  -0.403  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.133   0.227  -2.542  1.00  0.00           H  
HETATM   27  H5  UNL     1      -6.526  -0.078  -0.831  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.529   1.130  -0.088  1.00  0.00           H  
HETATM   29  H7  UNL     1      -4.003   1.505  -1.731  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.747  -0.544  -1.331  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.097  -0.908  -2.379  1.00  0.00           H  
HETATM   32  H10 UNL     1      -3.944  -2.611  -0.614  1.00  0.00           H  
HETATM   33  H11 UNL     1      -5.487  -1.793  -0.877  1.00  0.00           H  
HETATM   34  H12 UNL     1      -5.242  -2.188   1.422  1.00  0.00           H  
HETATM   35  H13 UNL     1      -5.295  -0.460   1.193  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.950  -1.390   3.043  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.801  -2.105   1.915  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.077  -0.118   3.156  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.235   0.894   2.315  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.023   0.847   0.249  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.910   1.186   1.536  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.295  -1.594   0.261  1.00  0.00           H  
HETATM   43  H21 UNL     1      -0.005  -0.388  -0.125  1.00  0.00           H  
HETATM   44  H22 UNL     1       0.807  -2.131   1.310  1.00  0.00           H  
HETATM   45  H23 UNL     1      -0.416  -1.838   2.558  1.00  0.00           H  
HETATM   46  H24 UNL     1       1.645  -0.775   3.229  1.00  0.00           H  
HETATM   47  H25 UNL     1       0.469   0.496   2.868  1.00  0.00           H  
HETATM   48  H26 UNL     1       2.648   1.071   1.928  1.00  0.00           H  
HETATM   49  H27 UNL     1       1.465   0.821   0.608  1.00  0.00           H  
HETATM   50  H28 UNL     1       3.582  -1.216   1.516  1.00  0.00           H  
HETATM   51  H29 UNL     1       2.318  -1.367   0.174  1.00  0.00           H  
HETATM   52  H30 UNL     1       4.366   0.857   0.320  1.00  0.00           H  
HETATM   53  H31 UNL     1       3.284   0.488  -1.024  1.00  0.00           H  
HETATM   54  H32 UNL     1       4.172  -1.741  -1.327  1.00  0.00           H  
HETATM   55  H33 UNL     1       5.361  -1.505  -0.032  1.00  0.00           H  
HETATM   56  H34 UNL     1       5.117   0.206  -2.592  1.00  0.00           H  
HETATM   57  H35 UNL     1       6.358  -1.044  -2.340  1.00  0.00           H  
HETATM   58  H36 UNL     1       7.728   1.462  -2.792  1.00  0.00           H  
HETATM   59  H37 UNL     1       8.914   2.997  -0.903  1.00  0.00           H  
HETATM   60  H38 UNL     1       7.799   2.362   1.387  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   19   22
CONECT   19   20   58
CONECT   20   21   21   59
CONECT   21   22   60
END

HMDB0033608
     RDKit          3D
2-Heptadecylfuran
 60 60  0  0  0  0  0  0  0  0999 V2000
   -6.5922    2.0134   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9851    0.6146   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5317    0.7566   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350   -0.5627   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -1.5912   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348   -1.3506    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009   -1.1523    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -0.0451    2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971    0.3212    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   -0.7699    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -1.3336    1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695   -0.3070    2.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    0.3208    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -0.6865    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    0.0187   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074   -0.9592   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -0.2925   -1.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818    0.6830   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5266    1.4750   -1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1231    2.2499   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5323    1.9107    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438    0.9963    0.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1786    2.6225   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6860    1.9130   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025    2.3990   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1332    0.2275   -2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260   -0.0784   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    1.1301   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035    1.5048   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -0.5439   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971   -0.9078   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442   -2.6115   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4867   -1.7926   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2424   -2.1876    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2949   -0.4598    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   -1.3896    3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010   -2.1045    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -0.1180    3.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    0.8940    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235    0.8472    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    1.1861    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946   -1.5944    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -0.3884   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069   -2.1314    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -1.8382    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   -0.7746    3.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    0.4960    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    1.0711    1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651    0.8211    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821   -1.2164    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -1.3671    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.8575    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837    0.4882   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724   -1.7411   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606   -1.5049   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165    0.2062   -2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3583   -1.0444   -2.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7275    1.4621   -2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140    2.9967   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986    2.3619    1.3866 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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 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
 19 58  1  0
 20 59  1  0
 21 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(Heptadecyl)-furan	ChEMBL, HMDB
2-(Heptadecyl)furan	HMDB

Chemical Formula

C₂₁H₃₈O

Average Molecular Weight

306.5258

Monoisotopic Molecular Weight

306.292265838

IUPAC Name

2-heptadecylfuran

Traditional Name

2-heptadecylfuran

CAS Registry Number

208329-97-9

SMILES

CCCCCCCCCCCCCCCCCC1=CC=CO1

InChI Identifier

InChI=1S/C21H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22-21/h17,19-20H,2-16,18H2,1H3

InChI Key

ZDPKHSYNGVAHHN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Furan
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033608)

Cellular substructure

Membrane (HMDB: HMDB0033608)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033608)

Source

Exogenous

Food

Food (HMDB: HMDB0033608)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033608)

Not Available

Nutrient (HMDB: HMDB0033608)

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	5.1e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	9.25	ALOGPS
logP	8.5	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	13.14 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	97.26 m³·mol⁻¹	ChemAxon
Polarizability	42.5 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	181.429	31661259
DarkChem	[M-H]-	182.566	31661259
DeepCCS	[M+H]+	183.679	30932474
DeepCCS	[M-H]-	180.06	30932474
DeepCCS	[M-2H]-	216.298	30932474
DeepCCS	[M+Na]+	192.495	30932474
AllCCS	[M+H]+	189.7	32859911
AllCCS	[M+H-H2O]+	186.8	32859911
AllCCS	[M+NH4]+	192.5	32859911
AllCCS	[M+Na]+	193.3	32859911
AllCCS	[M-H]-	189.2	32859911
AllCCS	[M+Na-2H]-	190.9	32859911
AllCCS	[M+HCOO]-	192.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Heptadecylfuran	CCCCCCCCCCCCCCCCCC1=CC=CO1	2552.0	Standard polar	33892256
2-Heptadecylfuran	CCCCCCCCCCCCCCCCCC1=CC=CO1	2215.9	Standard non polar	33892256
2-Heptadecylfuran	CCCCCCCCCCCCCCCCCC1=CC=CO1	2213.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Heptadecylfuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-05aj-7940000000-6f56caf61709f83b35ba	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Heptadecylfuran 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 - 2-Heptadecylfuran 10V, Negative-QTOF	splash10-0a4i-0009000000-0576f3f1ce4441f19caa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptadecylfuran 20V, Negative-QTOF	splash10-0a4i-2019000000-39def73fe178a7d7372f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptadecylfuran 40V, Negative-QTOF	splash10-0fb9-9270000000-276308c8bfe5d5da305d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptadecylfuran 10V, Negative-QTOF	splash10-0a4i-0009000000-ff6148a012d810ecef2b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptadecylfuran 20V, Negative-QTOF	splash10-0a4i-1019000000-67bd57022e62caadea9e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptadecylfuran 40V, Negative-QTOF	splash10-015a-9141000000-82335410fc9215a89898	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptadecylfuran 10V, Positive-QTOF	splash10-0a4i-0119000000-3804455ca7b5c3fe0fba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptadecylfuran 20V, Positive-QTOF	splash10-0a6r-9884000000-495e67f0876721d8496c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptadecylfuran 40V, Positive-QTOF	splash10-052f-8910000000-a58fc3b9477103029899	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptadecylfuran 10V, Positive-QTOF	splash10-0a4i-4039000000-923ba7dd95188b44d2bf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptadecylfuran 20V, Positive-QTOF	splash10-0a4i-9213000000-1df8045b1df0d1a071f8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptadecylfuran 40V, Positive-QTOF	splash10-052f-9000000000-219fbb784f8fc27444c9	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB011696

KNApSAcK ID

C00049345

Chemspider ID

159253

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

183142

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1837031

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Heptadecylfuran (HMDB0033608)

MOL for HMDB0033608 (2-Heptadecylfuran)

3D MOL for HMDB0033608 (2-Heptadecylfuran)

3D SDF for HMDB0033608 (2-Heptadecylfuran)

3D-SDF for HMDB0033608 (2-Heptadecylfuran)

PDB for HMDB0033608 (2-Heptadecylfuran)

3D PDB for HMDB0033608 (2-Heptadecylfuran)

SMILES for HMDB0033608 (2-Heptadecylfuran)

INCHI for HMDB0033608 (2-Heptadecylfuran)

Structure for HMDB0033608 (2-Heptadecylfuran)

3D Structure for HMDB0033608 (2-Heptadecylfuran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra