NP-MRD: Showing NP-Card for 2-hydroxy-22-methyltetracosanoic acid (NP0255804)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 20:25:43 UTC

Updated at

2022-09-07 20:25:43 UTC

NP-MRD ID

NP0255804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-22-methyltetracosanoic acid

Description

2-Hydroxy-22-methyltetracosanoic acid belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. 2-hydroxy-22-methyltetracosanoic acid is found in Aplysina lacunosa. 2-Hydroxy-22-methyltetracosanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061312142D          

 28 27  0  0  0  0            999 V2000
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  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 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
M  END

     RDKit          3D

 78 77  0  0  0  0  0  0  0  0999 V2000
   -9.8206    1.1756    1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5522   -0.2242    1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3398   -0.8325    0.8061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1751   -2.2403    1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0889   -0.0436    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219   -0.7419    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    0.0756    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404   -0.4584    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212   -0.5350   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540    0.7279   -2.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273    1.9114   -2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553    2.1006   -2.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    1.5138   -1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332    0.0747   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -0.1728   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    0.3939    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    0.1254    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    0.7402   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3037    0.5353    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031   -0.9366    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0055   -1.2290    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0565   -0.6412   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4223   -0.9744    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952   -0.4576    1.7454 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5927    0.9365    1.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0636   -0.8501    2.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3085   -2.0933    2.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9959    0.0931    2.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5157    1.3679   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3726    1.9364    1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9140    1.3561    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4239   -0.2198    2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4535   -0.8384    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5517   -0.9059   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6139   -2.8352    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6302   -2.2167    2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1583   -2.7272    1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1536    1.0019    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8375   -0.0799    2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2064   -0.7337   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8576   -1.7895    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608    0.0864    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9184    1.1199    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901   -1.4886    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    0.1394    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198   -1.1379   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738   -1.1739   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861    0.4406   -3.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824    1.0076   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9863    2.3682   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290    2.7213   -2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656    1.9473   -3.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    3.2747   -2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442    2.0566   -2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    1.8940   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018   -0.4585   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -0.4166   -2.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508    0.2680   -2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -1.2720   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    1.5203    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    0.0062    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -0.9672    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    0.5408    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    1.8344   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188    0.2696   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    1.0119   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207    1.0451    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -1.4096   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -1.3613    1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0810   -0.8310    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984   -2.3312    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9610   -1.1882   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9080    0.4107   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5062   -2.0965    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2337   -0.6065   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9825   -0.8567    2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    1.3294    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0618    1.0141    2.1292 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 28  1  0
 26 27  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  6
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  1
 25 77  1  0
 28 78  1  0
M  END


  Mrv0541 05061312142D          

 28 27  0  0  0  0            999 V2000
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  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 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CCCCCCCCCCCCCCCCCCCC(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H50O3/c1-3-23(2)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24(26)25(27)28/h23-24,26H,3-22H2,1-2H3,(H,27,28)

> <INCHI_KEY>
IJYLBYZUFMZUOS-UHFFFAOYSA-N

> <FORMULA>
C25H50O3

> <MOLECULAR_WEIGHT>
398.6627

> <EXACT_MASS>
398.375995466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.07516735318275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-22-methyltetracosanoic acid

> <ALOGPS_LOGP>
9.28

> <JCHEM_LOGP>
9.229085273333336

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.284148890034412

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.255557640559995

> <JCHEM_PKA_STRONGEST_BASIC>
-3.797528712514443

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
119.93239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.74e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-22-methyltetracosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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      24.076  15.441   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.744  16.981   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.410  14.671   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      40.081  15.441   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.747  14.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      41.414  14.671   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.413  15.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      42.748  15.441   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      36.079  14.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      44.082  14.671   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.746  15.441   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      45.415  15.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.412  14.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.749  14.671   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.078  15.441   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      48.083  15.441   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.745  14.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      49.416  14.671   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.411  15.441   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      50.750  15.441   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.077  14.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      52.084  14.671   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.744  15.441   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      53.417  15.441   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      54.751  14.671   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      53.417  16.981   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      56.085  15.441   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      54.751  13.131   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   23                                                            
CONECT    3    1   23                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23    2    3   21                                                  
CONECT   24   22   25   26                                                  
CONECT   25   24   27   28                                                  
CONECT   26   24                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-22-methyltetracosanoate	Generator

Chemical Formula

C₂₅H₅₀O₃

Average Mass

398.6627 Da

Monoisotopic Mass

398.37600 Da

IUPAC Name

2-hydroxy-22-methyltetracosanoic acid

Traditional Name

2-hydroxy-22-methyltetracosanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCCCCCCCCCCCCCCCCC(O)C(O)=O

InChI Identifier

InChI=1S/C25H50O3/c1-3-23(2)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24(26)25(27)28/h23-24,26H,3-22H2,1-2H3,(H,27,28)

InChI Key

IJYLBYZUFMZUOS-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Aplysina lacunosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	9.28	ALOGPS
logP	9.23	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	119.93 m³·mol⁻¹	ChemAxon
Polarizability	54.08 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

HMDB ID

HMDB0040909

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020746

KNApSAcK ID

Not Available

Chemspider ID

10473686

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23427392

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-22-methyltetracosanoic acid (NP0255804)

MOL for NP0255804 (2-hydroxy-22-methyltetracosanoic acid)

3D MOL for NP0255804 (2-hydroxy-22-methyltetracosanoic acid)

3D SDF for NP0255804 (2-hydroxy-22-methyltetracosanoic acid)

3D-SDF for NP0255804 (2-hydroxy-22-methyltetracosanoic acid)

PDB for NP0255804 (2-hydroxy-22-methyltetracosanoic acid)

3D PDB for NP0255804 (2-hydroxy-22-methyltetracosanoic acid)

SMILES for NP0255804 (2-hydroxy-22-methyltetracosanoic acid)

INCHI for NP0255804 (2-hydroxy-22-methyltetracosanoic acid)

Structure for NP0255804 (2-hydroxy-22-methyltetracosanoic acid)

3D Structure for NP0255804 (2-hydroxy-22-methyltetracosanoic acid)