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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:58 UTC

Update Date

2022-03-07 02:52:30 UTC

HMDB ID

HMDB0030296

Secondary Accession Numbers

HMDB30296

Metabolite Identification

Common Name

(±)-2-Nonylheneicosanal

Description

(±)-2-Nonylheneicosanal belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Based on a literature review a significant number of articles have been published on (±)-2-Nonylheneicosanal.

Structure

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

  Mrv0541 05061305082D          

 31 30  0  0  0  0            999 V2000
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  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
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
M  END

HMDB0030296
     RDKit          3D
(±)-2-Nonylheneicosanal
 91 90  0  0  0  0  0  0  0  0999 V2000
  -12.0452    1.0808   -1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6349    0.7249   -2.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061305082D          

 31 30  0  0  0  0            999 V2000
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  9  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
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030296

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-30(29-31)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3

> <INCHI_KEY>
GRJPJDFTUFOKDN-UHFFFAOYSA-N

> <FORMULA>
C30H60O

> <MOLECULAR_WEIGHT>
436.7968

> <EXACT_MASS>
436.464416542

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
62.83564892469767

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-nonylhenicosanal

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
12.420345448666664

> <ALOGPS_LOGS>
-7.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.531921854389203

> <JCHEM_PKA_STRONGEST_BASIC>
-7.020497526330409

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
140.5457

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.91e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-nonylhenicosanal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030296
     RDKit          3D
(±)-2-Nonylheneicosanal
 91 90  0  0  0  0  0  0  0  0999 V2000
  -12.0452    1.0808   -1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6349    0.7249   -2.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6092   -0.6383   -2.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2380   -0.9651   -3.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2451   -0.9344   -2.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8543   -1.2933   -2.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8175   -1.2800   -1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403    0.0786   -1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874    0.1992    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895   -0.7255    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484   -0.7770    2.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    0.3985    3.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    1.5871    2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558    1.3178    1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    0.7665    2.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    0.4481    2.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    1.6513    1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    1.2585    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    0.7030    2.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672    0.3244    1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546    1.5613    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776    1.7768    0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598   -0.8076    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0073   -1.2138    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9680   -1.6485    1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2711   -2.0517    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9211   -0.9341   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2299   -1.3846   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881   -0.2659   -1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0271    0.2060   -2.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7932    1.3279   -3.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4404    0.2356   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9424    1.9434   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7034    1.3522   -2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3334    1.5322   -2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0197    0.7801   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3919   -0.7795   -3.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7983   -1.3651   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9255   -0.2464   -4.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2782   -2.0014   -3.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2561    0.0819   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5491   -1.6430   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9142   -2.3366   -3.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5484   -0.6523   -3.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630   -1.6307   -2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1193   -2.0167   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7037    0.3041   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4712    0.8091   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    1.2407    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858    0.1204   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007   -1.7989    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0552   -0.4979    1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   -1.1902    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -1.5754    3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7058    0.8015    3.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854    0.0509    4.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844    2.2372    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774    2.2684    3.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268    2.2895    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    0.6392    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -0.1429    3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    1.5219    3.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971   -0.0031    3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -0.3192    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    2.4132    2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502    2.1622    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    0.4459    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033    2.0933    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131    1.4390    3.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497   -0.2659    2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    0.0284    2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729    2.2898    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612   -0.4852   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803   -1.6672    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118   -2.0796   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378   -0.3831   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1474   -0.8440    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5275   -2.5500    1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0637   -2.8989   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0093   -2.4174    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -0.5911   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0517   -0.0599    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8898   -1.6600    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181   -2.3002   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0052    0.5750   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9118   -0.5539   -1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143   -0.5816   -3.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1147    0.7094   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5876    1.2557   -4.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5007    2.3235   -2.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8610    1.1830   -3.1393 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  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 21 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  0
 31 90  1  0
 31 91  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      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      56.799  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      55.466  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      54.132  12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      52.798  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      51.465  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.461  12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      50.131  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      48.797  12.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      47.464  12.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      46.130  12.773   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      44.796  10.463   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      43.463   9.693   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   21                                                       
CONECT   11    9   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   22                                                       
CONECT   21   10   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   30                                                       
CONECT   28   26   30                                                       
CONECT   29   30   31                                                       
CONECT   30   27   28   29                                                  
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0030296
HETATM    1  C1  UNL     1     -12.045   1.081  -1.754  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.635   0.725  -2.252  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.609  -0.638  -2.858  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.238  -0.965  -3.364  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.245  -0.934  -2.232  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.854  -1.293  -2.729  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.818  -1.280  -1.632  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.740   0.079  -1.036  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.687   0.199   0.082  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.989  -0.726   1.216  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.048  -0.777   2.333  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.746   0.399   3.154  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.101   1.587   2.578  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.756   1.318   1.918  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.833   0.766   2.956  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.503   0.448   2.381  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.177   1.651   1.802  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.517   1.259   1.238  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.382   0.703   2.331  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.767   0.324   1.772  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.355   1.561   1.217  1.00  0.00           C  
HETATM   22  O1  UNL     1       5.378   1.777   0.027  1.00  0.00           O  
HETATM   23  C22 UNL     1       4.660  -0.808   0.810  1.00  0.00           C  
HETATM   24  C23 UNL     1       6.007  -1.214   0.238  1.00  0.00           C  
HETATM   25  C24 UNL     1       6.968  -1.649   1.286  1.00  0.00           C  
HETATM   26  C25 UNL     1       8.271  -2.052   0.652  1.00  0.00           C  
HETATM   27  C26 UNL     1       8.921  -0.934  -0.116  1.00  0.00           C  
HETATM   28  C27 UNL     1      10.230  -1.385  -0.712  1.00  0.00           C  
HETATM   29  C28 UNL     1      10.888  -0.266  -1.475  1.00  0.00           C  
HETATM   30  C29 UNL     1      10.027   0.206  -2.599  1.00  0.00           C  
HETATM   31  C30 UNL     1      10.793   1.328  -3.315  1.00  0.00           C  
HETATM   32  H1  UNL     1     -12.440   0.236  -1.146  1.00  0.00           H  
HETATM   33  H2  UNL     1     -11.942   1.943  -1.046  1.00  0.00           H  
HETATM   34  H3  UNL     1     -12.703   1.352  -2.593  1.00  0.00           H  
HETATM   35  H4  UNL     1     -10.333   1.532  -2.942  1.00  0.00           H  
HETATM   36  H5  UNL     1     -10.020   0.780  -1.306  1.00  0.00           H  
HETATM   37  H6  UNL     1     -11.392  -0.780  -3.636  1.00  0.00           H  
HETATM   38  H7  UNL     1     -10.798  -1.365  -2.010  1.00  0.00           H  
HETATM   39  H8  UNL     1      -8.926  -0.246  -4.172  1.00  0.00           H  
HETATM   40  H9  UNL     1      -9.278  -2.001  -3.786  1.00  0.00           H  
HETATM   41  H10 UNL     1      -8.256   0.082  -1.787  1.00  0.00           H  
HETATM   42  H11 UNL     1      -8.549  -1.643  -1.441  1.00  0.00           H  
HETATM   43  H12 UNL     1      -6.914  -2.337  -3.108  1.00  0.00           H  
HETATM   44  H13 UNL     1      -6.548  -0.652  -3.579  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.863  -1.631  -2.068  1.00  0.00           H  
HETATM   46  H15 UNL     1      -6.119  -2.017  -0.840  1.00  0.00           H  
HETATM   47  H16 UNL     1      -6.704   0.304  -0.525  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.471   0.809  -1.806  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.910   1.241   0.478  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.686   0.120  -0.337  1.00  0.00           H  
HETATM   51  H20 UNL     1      -5.101  -1.799   0.841  1.00  0.00           H  
HETATM   52  H21 UNL     1      -6.055  -0.498   1.545  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.072  -1.190   1.911  1.00  0.00           H  
HETATM   54  H23 UNL     1      -4.456  -1.575   3.046  1.00  0.00           H  
HETATM   55  H24 UNL     1      -4.706   0.802   3.655  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.185   0.051   4.094  1.00  0.00           H  
HETATM   57  H26 UNL     1      -3.684   2.237   1.947  1.00  0.00           H  
HETATM   58  H27 UNL     1      -2.877   2.268   3.497  1.00  0.00           H  
HETATM   59  H28 UNL     1      -1.327   2.289   1.547  1.00  0.00           H  
HETATM   60  H29 UNL     1      -1.828   0.639   1.074  1.00  0.00           H  
HETATM   61  H30 UNL     1      -1.308  -0.143   3.389  1.00  0.00           H  
HETATM   62  H31 UNL     1      -0.688   1.522   3.763  1.00  0.00           H  
HETATM   63  H32 UNL     1       1.097  -0.003   3.222  1.00  0.00           H  
HETATM   64  H33 UNL     1       0.437  -0.319   1.580  1.00  0.00           H  
HETATM   65  H34 UNL     1       1.403   2.413   2.605  1.00  0.00           H  
HETATM   66  H35 UNL     1       0.550   2.162   1.028  1.00  0.00           H  
HETATM   67  H36 UNL     1       2.357   0.446   0.487  1.00  0.00           H  
HETATM   68  H37 UNL     1       3.003   2.093   0.689  1.00  0.00           H  
HETATM   69  H38 UNL     1       3.513   1.439   3.142  1.00  0.00           H  
HETATM   70  H39 UNL     1       2.950  -0.266   2.671  1.00  0.00           H  
HETATM   71  H40 UNL     1       5.422   0.028   2.626  1.00  0.00           H  
HETATM   72  H41 UNL     1       5.773   2.290   1.888  1.00  0.00           H  
HETATM   73  H42 UNL     1       4.061  -0.485  -0.068  1.00  0.00           H  
HETATM   74  H43 UNL     1       4.180  -1.667   1.273  1.00  0.00           H  
HETATM   75  H44 UNL     1       5.812  -2.080  -0.443  1.00  0.00           H  
HETATM   76  H45 UNL     1       6.338  -0.383  -0.399  1.00  0.00           H  
HETATM   77  H46 UNL     1       7.147  -0.844   2.036  1.00  0.00           H  
HETATM   78  H47 UNL     1       6.528  -2.550   1.783  1.00  0.00           H  
HETATM   79  H48 UNL     1       8.064  -2.899  -0.049  1.00  0.00           H  
HETATM   80  H49 UNL     1       9.009  -2.417   1.397  1.00  0.00           H  
HETATM   81  H50 UNL     1       8.244  -0.591  -0.951  1.00  0.00           H  
HETATM   82  H51 UNL     1       9.052  -0.060   0.550  1.00  0.00           H  
HETATM   83  H52 UNL     1      10.890  -1.660   0.153  1.00  0.00           H  
HETATM   84  H53 UNL     1      10.118  -2.300  -1.302  1.00  0.00           H  
HETATM   85  H54 UNL     1      11.005   0.575  -0.739  1.00  0.00           H  
HETATM   86  H55 UNL     1      11.912  -0.554  -1.806  1.00  0.00           H  
HETATM   87  H56 UNL     1       9.714  -0.582  -3.291  1.00  0.00           H  
HETATM   88  H57 UNL     1       9.115   0.709  -2.188  1.00  0.00           H  
HETATM   89  H58 UNL     1      10.588   1.256  -4.407  1.00  0.00           H  
HETATM   90  H59 UNL     1      10.501   2.323  -2.926  1.00  0.00           H  
HETATM   91  H60 UNL     1      11.861   1.183  -3.139  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   61   62
CONECT   16   17   63   64
CONECT   17   18   65   66
CONECT   18   19   67   68
CONECT   19   20   69   70
CONECT   20   21   23   71
CONECT   21   22   22   72
CONECT   23   24   73   74
CONECT   24   25   75   76
CONECT   25   26   77   78
CONECT   26   27   79   80
CONECT   27   28   81   82
CONECT   28   29   83   84
CONECT   29   30   85   86
CONECT   30   31   87   88
CONECT   31   89   90   91
END

HMDB0030296
     RDKit          3D
(±)-2-Nonylheneicosanal
 91 90  0  0  0  0  0  0  0  0999 V2000
  -12.0452    1.0808   -1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6349    0.7249   -2.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6092   -0.6383   -2.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2380   -0.9651   -3.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2451   -0.9344   -2.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8543   -1.2933   -2.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8175   -1.2800   -1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403    0.0786   -1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874    0.1992    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895   -0.7255    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484   -0.7770    2.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    0.3985    3.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    1.5871    2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558    1.3178    1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    0.7665    2.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    0.4481    2.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    1.6513    1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    1.2585    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    0.7030    2.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672    0.3244    1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546    1.5613    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776    1.7768    0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598   -0.8076    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0073   -1.2138    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9680   -1.6485    1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2711   -2.0517    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9211   -0.9341   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2299   -1.3846   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881   -0.2659   -1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0271    0.2060   -2.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7932    1.3279   -3.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4404    0.2356   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9424    1.9434   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7034    1.3522   -2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3334    1.5322   -2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0197    0.7801   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3919   -0.7795   -3.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7983   -1.3651   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9255   -0.2464   -4.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2782   -2.0014   -3.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2561    0.0819   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5491   -1.6430   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9142   -2.3366   -3.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5484   -0.6523   -3.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630   -1.6307   -2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1193   -2.0167   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7037    0.3041   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4712    0.8091   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    1.2407    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858    0.1204   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007   -1.7989    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0552   -0.4979    1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   -1.1902    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -1.5754    3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7058    0.8015    3.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854    0.0509    4.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844    2.2372    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774    2.2684    3.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268    2.2895    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    0.6392    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -0.1429    3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    1.5219    3.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971   -0.0031    3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -0.3192    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    2.4132    2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502    2.1622    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    0.4459    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033    2.0933    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131    1.4390    3.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497   -0.2659    2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    0.0284    2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729    2.2898    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612   -0.4852   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803   -1.6672    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118   -2.0796   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378   -0.3831   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1474   -0.8440    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5275   -2.5500    1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0637   -2.8989   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0093   -2.4174    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -0.5911   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0517   -0.0599    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8898   -1.6600    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181   -2.3002   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0052    0.5750   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9118   -0.5539   -1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143   -0.5816   -3.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1147    0.7094   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5876    1.2557   -4.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5007    2.3235   -2.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8610    1.1830   -3.1393 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  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 21 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  0
 31 90  1  0
 31 91  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₆₀O

Average Molecular Weight

436.7968

Monoisotopic Molecular Weight

436.464416542

IUPAC Name

2-nonylhenicosanal

Traditional Name

2-nonylhenicosanal

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)C=O

InChI Identifier

InChI=1S/C30H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-30(29-31)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3

InChI Key

GRJPJDFTUFOKDN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty aldehydes

Direct Parent

Fatty aldehydes

Alternative Parents

Substituents

Fatty aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0030296)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030296)

Source

Endogenous

Endogenous (HMDB: HMDB0030296)

Animal

Animal (HMDB: HMDB0030296)

Exogenous

Food

Food (HMDB: HMDB0030296)

Exogenous (HMDB: HMDB0030296)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030296)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030296)

Lipid metabolism pathway (HMDB: HMDB0030296)

Cellular process

Cell signaling (HMDB: HMDB0030296)

Biochemical process

Lipid transport (HMDB: HMDB0030296)

Role

Biological role

Energy source (HMDB: HMDB0030296)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030296)

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
Water Solubility	7.9e-06 g/L	ALOGPS
logP	10.74	ALOGPS
logP	12.42	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	16.53	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	140.55 m³·mol⁻¹	ChemAxon
Polarizability	62.84 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	217.092	31661259
DarkChem	[M-H]-	218.218	31661259
DeepCCS	[M+H]+	215.504	30932474
DeepCCS	[M-H]-	212.954	30932474
DeepCCS	[M-2H]-	246.157	30932474
DeepCCS	[M+Na]+	221.847	30932474
AllCCS	[M+H]+	235.0	32859911
AllCCS	[M+H-H2O]+	233.3	32859911
AllCCS	[M+NH4]+	236.7	32859911
AllCCS	[M+Na]+	237.1	32859911
AllCCS	[M-H]-	215.4	32859911
AllCCS	[M+Na-2H]-	219.1	32859911
AllCCS	[M+HCOO]-	223.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.84 minutes	32390414
Predicted by Siyang on May 30, 2022	41.4631 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.1 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	61.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4771.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1316.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	485.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	722.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	908.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1827.1 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	1796.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	134.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3802.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1038.5 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	3232.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1437.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	902.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1267.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1039.2 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	9.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-2-Nonylheneicosanal	CCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)C=O	3616.8	Standard polar	33892256
(??)-2-Nonylheneicosanal	CCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)C=O	3148.0	Standard non polar	33892256
(??)-2-Nonylheneicosanal	CCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)C=O	3127.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(±)-2-Nonylheneicosanal,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CO[Si](C)(C)C)CCCCCCCCC	3270.7	Semi standard non polar	33892256
(±)-2-Nonylheneicosanal,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CO[Si](C)(C)C)CCCCCCCCC	3109.0	Standard non polar	33892256
(±)-2-Nonylheneicosanal,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CO[Si](C)(C)C(C)(C)C)CCCCCCCCC	3577.3	Semi standard non polar	33892256
(±)-2-Nonylheneicosanal,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CO[Si](C)(C)C(C)(C)C)CCCCCCCCC	3239.1	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-Nonylheneicosanal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-4659100000-b1e90eb22ecf62b1c05a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2-Nonylheneicosanal 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-Nonylheneicosanal 10V, Positive-QTOF	splash10-000i-0011900000-5bfa2e4c3318d33cc8f3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Nonylheneicosanal 20V, Positive-QTOF	splash10-0gbi-1398500000-13fe484bb49502009b5e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Nonylheneicosanal 40V, Positive-QTOF	splash10-0f6x-4589000000-49d12a247224c56c5e79	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Nonylheneicosanal 10V, Negative-QTOF	splash10-000i-0000900000-4b16e62863a5c22cb8d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Nonylheneicosanal 20V, Negative-QTOF	splash10-000i-0102900000-131efd78208ada195cde	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Nonylheneicosanal 40V, Negative-QTOF	splash10-00kf-9318200000-1d26eba63a3b7afd2d9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Nonylheneicosanal 10V, Negative-QTOF	splash10-000i-0000900000-73b52613311553657a6a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Nonylheneicosanal 20V, Negative-QTOF	splash10-000i-0000900000-2474b074d69242c92e34	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Nonylheneicosanal 40V, Negative-QTOF	splash10-056r-0409400000-6518d3b680b64ca4ff7f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Nonylheneicosanal 10V, Positive-QTOF	splash10-052r-3000900000-85d96ff7b1e0c703a4e6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Nonylheneicosanal 20V, Positive-QTOF	splash10-0ap0-9111600000-dc7256fc7babd7fe9db8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Nonylheneicosanal 40V, Positive-QTOF	splash10-0a4l-9100000000-1bed5fe1a7a92b86d3db	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB002133

KNApSAcK ID

Not Available

Chemspider ID

35013175

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750997

PDB ID

Not Available

ChEBI ID

173272

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (±)-2-Nonylheneicosanal (HMDB0030296)

MOL for HMDB0030296 ((±)-2-Nonylheneicosanal)

3D MOL for HMDB0030296 ((±)-2-Nonylheneicosanal)

3D SDF for HMDB0030296 ((±)-2-Nonylheneicosanal)

3D-SDF for HMDB0030296 ((±)-2-Nonylheneicosanal)

PDB for HMDB0030296 ((±)-2-Nonylheneicosanal)

3D PDB for HMDB0030296 ((±)-2-Nonylheneicosanal)

SMILES for HMDB0030296 ((±)-2-Nonylheneicosanal)

INCHI for HMDB0030296 ((±)-2-Nonylheneicosanal)

Structure for HMDB0030296 ((±)-2-Nonylheneicosanal)

3D Structure for HMDB0030296 ((±)-2-Nonylheneicosanal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra