NP-MRD: Showing NP-Card for 2-hydroxycerotic acid (NP0305250)

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Record Information

Version

2.0

Created at

2022-09-10 20:54:58 UTC

Updated at

2022-09-10 20:54:59 UTC

NP-MRD ID

NP0305250

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxycerotic acid

Description

2-Hydroxyhexacosanoic acid, also known as a-hydroxycerotate or alpha-hydroxycerotic 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-hydroxycerotic acid is found in Ganoderma applanatum, Malvaviscus arboreus and Smenospongia aurea. 2-Hydroxyhexacosanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652310101718462D          

 29 28  0  0  0  0            999 V2000
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    7.7487    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
 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 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
 29 26  1  0  0  0  0
M  END

     RDKit          3D

 81 80  0  0  0  0  0  0  0  0999 V2000
  -10.8311    0.2647    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0187    0.5819   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8279   -0.2708   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7833   -0.1418   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1319   -0.4632    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9082   -0.3067    2.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8382   -1.2475    1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -1.0809    2.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180    0.3085    2.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357    0.7322    1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -0.1583    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305    0.3680   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -0.4403   -1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -0.4534   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240    0.9070   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    1.6260   -1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    0.9228   -2.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327    0.7107   -1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    0.0063   -2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.2742   -1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.0027   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    0.8074   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7089    0.1409   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0869   -0.0858   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1835   -0.9501    0.2552 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5169   -0.4898    1.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6258   -1.0840    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4581   -1.4906   -0.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0520   -0.7557    1.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5974   -0.7196    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9193    0.2004    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8250    1.1144    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6426    1.6534   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6934    0.5018   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3975   -0.0908   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1421   -1.3695   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9066   -0.7565   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3382    0.9037    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4916   -1.4989    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8506    0.2967    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5907    0.7721    2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1855   -0.5709    3.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4571   -1.0729    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1967   -2.2735    2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769   -1.3257    3.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988   -1.8094    2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421    0.3716    3.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252    1.0759    3.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4835    0.7882    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    1.7522    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062   -1.2191    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676   -0.0632    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897    0.3477   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632    1.4318   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940   -1.5075   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760   -0.1688   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -0.8739    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -1.1282   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    0.7903    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    1.5708    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    2.5939   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    1.9371   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    1.5746   -2.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -0.0736   -2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    1.7020   -1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481    0.1355   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170   -0.9789   -2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160    0.5676   -3.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4118   -0.8893   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259   -0.9026   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602    1.4882   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    1.6809   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5604    0.1883    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1507    1.8006   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831    0.8282   -2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3203   -0.8430   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    0.8988   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6743   -0.5740   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8168   -1.9732   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866   -1.2001    1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5610   -1.2181    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
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 25 26  1  0
 25 27  1  0
 27 29  1  0
 27 28  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
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  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
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 15 59  1  0
 15 60  1  0
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 20 70  1  0
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 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  6
 26 80  1  0
 29 81  1  0
M  END


  Mrv1652310101718462D          

 29 28  0  0  0  0            999 V2000
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    7.7487    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
 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 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
 29 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305250

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)26(28)29/h25,27H,2-24H2,1H3,(H,28,29)

> <INCHI_KEY>
IFYDZTDBJZWEPK-UHFFFAOYSA-N

> <FORMULA>
C26H52O3

> <MOLECULAR_WEIGHT>
412.699

> <EXACT_MASS>
412.391645534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
56.65970667162436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxyhexacosanoic acid

> <ALOGPS_LOGP>
9.42

> <JCHEM_LOGP>
9.831203507000003

> <ALOGPS_LOGS>
-7.04

> <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>
124.58579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxyhexacosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-17         0                                  
HETATM    1  C   UNK     0      26.386  16.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.054  16.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.387  16.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.721  16.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.055  16.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.388  16.774   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.722  16.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.056  16.774   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.389  16.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.723  16.774   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      41.057  16.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.390  16.774   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      43.724  16.004   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      45.058  16.774   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      46.392  16.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      47.725  16.774   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      49.059  16.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      50.393  16.774   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      51.726  16.004   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      53.060  16.774   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      54.394  16.004   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      55.727  16.774   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      57.061  16.004   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      58.395  16.774   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      59.728  16.004   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      58.395  18.314   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      61.062  16.774   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      59.728  14.464   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   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   28   29                                                  
CONECT   27   25                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxycerotic acid	ChEBI
alpha-Hydroxycerotic acid	ChEBI
alpha-Hydroxyhexacosanoic acid	ChEBI
2-Hydroxycerotate	Generator
a-Hydroxycerotate	Generator
a-Hydroxycerotic acid	Generator
alpha-Hydroxycerotate	Generator
Α-hydroxycerotate	Generator
Α-hydroxycerotic acid	Generator
a-Hydroxyhexacosanoate	Generator
a-Hydroxyhexacosanoic acid	Generator
alpha-Hydroxyhexacosanoate	Generator
Α-hydroxyhexacosanoate	Generator
Α-hydroxyhexacosanoic acid	Generator
2-Hydroxyhexacosanoate	Generator

Chemical Formula

C₂₆H₅₂O₃

Average Mass

412.6990 Da

Monoisotopic Mass

412.39165 Da

IUPAC Name

2-hydroxyhexacosanoic acid

Traditional Name

2-hydroxyhexacosanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O

InChI Identifier

InChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)26(28)29/h25,27H,2-24H2,1H3,(H,28,29)

InChI Key

IFYDZTDBJZWEPK-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
Ganoderma applanatum	LOTUS Database	35616633
Malvaviscus arboreus	LOTUS Database	35616633
Smenospongia aurea	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
Hydroxy fatty acid
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-hydroxy fatty acid (CHEBI:76986 )
very long-chain fatty acid (CHEBI:76986 )
Hydroxy fatty acids (LMFA01050218 )

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	9.42	ALOGPS
logP	9.83	ChemAxon
logS	-7	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	24	ChemAxon
Refractivity	124.59 m³·mol⁻¹	ChemAxon
Polarizability	56.66 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

HMDB0183616

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85692

PDB ID

Not Available

ChEBI ID

76986

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxycerotic acid (NP0305250)

MOL for NP0305250 (2-hydroxycerotic acid)

3D MOL for NP0305250 (2-hydroxycerotic acid)

3D SDF for NP0305250 (2-hydroxycerotic acid)

3D-SDF for NP0305250 (2-hydroxycerotic acid)

PDB for NP0305250 (2-hydroxycerotic acid)

3D PDB for NP0305250 (2-hydroxycerotic acid)

SMILES for NP0305250 (2-hydroxycerotic acid)

INCHI for NP0305250 (2-hydroxycerotic acid)

Structure for NP0305250 (2-hydroxycerotic acid)

3D Structure for NP0305250 (2-hydroxycerotic acid)