NP-MRD: Showing NP-Card for Dotriacontanoic acid (NP0074128)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Show more...Show more...

Record Information

Version

2.0

Created at

2022-04-28 19:18:02 UTC

Updated at

2022-04-28 19:18:02 UTC

NP-MRD ID

NP0074128

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dotriacontanoic acid

Description

Dotriacontanoic acid, also known as lacceric acid or C32:0, 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. Dotriacontanoic acid is found in Achillea biserrata, Anagallis arvensis, Aniba firmula, Arabidopsis thaliana, Artemisia monosperma, Artemisia roxburghiana, Butea monosperma, Cetrelia cetrarioides, Clematis hexapetala, Cyanthillium cinereum, Dendrobium fimbriatum, Echinops niveus, Eclipta alba, Ligularia veitchiana, Nicotiana tabacum, Osyris alba, Petasites tricholobus, Piper betle , Piper thomsoni , Rubus coreanus, Triticum turgidum and Vitex divaricata. Dotriacontanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309272007292D          

 34 33  0  0  0  0            999 V2000
 9995.8239 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5388 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2538 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9686 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6834 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3991 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1127 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8283 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5420 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2577 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9733 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6869 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.4026 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1203 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8339 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5495 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.2631 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.9788 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.6944 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.4080 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.1236 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1091 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3943 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6793 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9644 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2475 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5327 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8179 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1029 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3880 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6731 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9583 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.2433 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9583 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END

     RDKit          3D

 98 97  0  0  0  0  0  0  0  0999 V2000
   -9.8445    1.7399    3.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5718    0.4497    3.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4510    0.0064    2.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7720   -0.2557    1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7466   -1.3512    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1220   -1.6030    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4233   -0.3768   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3398    0.0203    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6300    1.2517   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0050    1.0095   -1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275   -0.1166   -1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841    0.0693   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196    1.2522   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    1.2661   -2.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612    0.1591   -2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -0.0209   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860   -1.2041   -1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -1.1533   -3.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897   -0.0433   -3.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    0.0347   -2.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -1.1889   -3.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4126   -1.0049   -2.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148   -0.8020   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271   -0.5830   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773   -1.7762   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5362   -1.7762    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5958   -0.7930    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3743    0.6460    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9839    0.8730    2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0382    0.4011    3.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3676    1.0645    2.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3417    2.5155    3.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2934    3.1297    3.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5038    3.2966    3.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1362    1.7173    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5462    2.5998    3.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2824    1.9626    4.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8219   -0.3185    3.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2326    0.5822    4.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9501   -0.9346    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2459    0.7670    2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5320   -0.5504    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2851    0.6812    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2633   -2.3208    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0536   -1.1444    2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8592   -1.9917   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3174   -2.3913    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9159   -0.6592   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1097    0.4538   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6404   -0.8462    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7289    0.1809    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8512    1.5084    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3443    2.1243   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5294    1.9503   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7619    0.7621   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5902   -1.0446   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333   -0.3517   -2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085   -0.8761   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125    0.2468    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336    2.1606   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421    1.2853    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    2.2204   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595    1.3081   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    0.4075   -3.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -0.7982   -2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166    0.9037   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -0.3280   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -1.2867   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -2.0994   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264   -1.2701   -3.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -2.1112   -3.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014    0.9252   -3.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -0.1823   -4.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114    0.3121   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    0.8873   -3.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161   -1.3446   -4.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -2.1220   -2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845   -1.8621   -2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586   -0.0564   -2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798   -1.6824   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144    0.0863   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724   -0.3191    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8468    0.3182   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6286   -2.6673    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   -1.9684   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765   -2.8289    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   -1.8177    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4942   -1.0971    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0412   -0.8542   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4309    1.1134    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    1.1915   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0774    0.2490    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6824    1.9148    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6755    0.6195    4.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1831   -0.6863    2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8954    0.8134    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0371    0.6192    3.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3882    2.8035    3.2050 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
 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
 31 32  1  0
 32 34  1  0
 32 33  2  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 31 96  1  0
 31 97  1  0
 34 98  1  0
M  END

  Mrv1652309272007292D          

 34 33  0  0  0  0            999 V2000
 9995.8239 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5388 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2538 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9686 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6834 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3991 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1127 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8283 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5420 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2577 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9733 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6869 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.4026 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1203 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8339 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5495 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.2631 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.9788 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.6944 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.4080 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.1236 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1091 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3943 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6793 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9644 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2475 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5327 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8179 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1029 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3880 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6731 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9583 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.2433 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9583 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0074128

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h2-31H2,1H3,(H,33,34)

> <INCHI_KEY>
ICAIHSUWWZJGHD-UHFFFAOYSA-N

> <FORMULA>
C32H64O2

> <MOLECULAR_WEIGHT>
480.862

> <EXACT_MASS>
480.490631301

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
68.76772908906236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dotriacontanoic acid

> <ALOGPS_LOGP>
10.49

> <JCHEM_LOGP>
13.369681417666667

> <ALOGPS_LOGS>
-7.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
150.69960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lacceroic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8658.8718663.064   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8660.2068663.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8661.5408663.064   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8662.8758663.832   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8664.2098663.064   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8665.5458663.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8666.8778663.064   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8668.2138663.832   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8669.5458663.064   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8670.8818663.832   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8672.2178663.064   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8673.5498663.832   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8674.8858663.064   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8676.2258663.832   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8677.5578663.064   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8678.8928663.832   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8680.2248663.064   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8681.5608663.832   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8682.8968663.064   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8684.2288663.832   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8685.5648663.064   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8657.5378663.832   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8656.2038663.064   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8654.8688663.832   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8653.5348663.064   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8652.1958663.832   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8650.8618663.064   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8649.5278663.832   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8648.1928663.064   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8646.8588663.832   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8645.5238663.064   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8644.1898663.832   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0    8642.8548663.064   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0    8644.1898665.373   0.000  0.00  0.00           O+0
CONECT    1    2   22                                                       
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                                                            
CONECT   22    1   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

View in JSmol

Synonyms

Value	Source
C32:0	ChEBI
Lacceric acid	ChEBI
Lacceroic acid	ChEBI
Laccerate	Generator
Lacceroate	Generator
Dotriacontanoate	Generator
Dotriacontanoic acid	PhytoBank
n-Dotriacontanoic acid	PhytoBank
FA(32:0)	PhytoBank

Chemical Formula

C₃₂H₆₄O₂

Average Mass

480.8620 Da

Monoisotopic Mass

480.49063 Da

IUPAC Name

dotriacontanoic acid

Traditional Name

lacceroic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C32H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h2-31H2,1H3,(H,33,34)

InChI Key

ICAIHSUWWZJGHD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Achillea biserrata	LOTUS Database	35616633
Anagallis arvensis	LOTUS Database	35616633
Aniba firmula	LOTUS Database	35616633
Arabidopsis thaliana	Plant	KNApSAcK
Artemisia monosperma	LOTUS Database	35616633
Artemisia roxburghiana	LOTUS Database	35616633
Butea monosperma	LOTUS Database	35616633
Cetrelia cetrarioides	LOTUS Database	35616633
Clematis hexapetala	LOTUS Database	35616633
Cyanthillium cinereum	LOTUS Database	35616633
Dendrobium fimbriatum	LOTUS Database	35616633
Echinops niveus	LOTUS Database	35616633
Eclipta alba	LOTUS Database	35616633
Ligularia veitchiana	LOTUS Database	35616633
Nicotiana tabacum	LOTUS Database	35616633
Osyris alba	LOTUS Database	35616633
Petasites tricholobus	LOTUS Database	35616633
Piper betle	Plant	KNApSAcK
Piper thomsoni	Plant	KNApSAcK
Rubus coreanus	LOTUS Database	35616633
Triticum turgidum	LOTUS Database	35616633
Vitex divaricata	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
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

very long-chain fatty acid (CHEBI:76215 )
straight-chain saturated fatty acid (CHEBI:76215 )
Straight chain fatty acids (LMFA01010032 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.49	ALOGPS
logP	13.37	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	150.7 m³·mol⁻¹	ChemAxon
Polarizability	68.77 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

Not Available

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

CPD-8463

BiGG ID

Not Available

Wikipedia Link

Lacceroic_acid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

76215

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Dotriacontanoic acid (NP0074128)

MOL for NP0074128 (Dotriacontanoic acid)

3D MOL for NP0074128 (Dotriacontanoic acid)

3D SDF for NP0074128 (Dotriacontanoic acid)

3D-SDF for NP0074128 (Dotriacontanoic acid)

PDB for NP0074128 (Dotriacontanoic acid)

3D PDB for NP0074128 (Dotriacontanoic acid)

SMILES for NP0074128 (Dotriacontanoic acid)

INCHI for NP0074128 (Dotriacontanoic acid)

Structure for NP0074128 (Dotriacontanoic acid)

3D Structure for NP0074128 (Dotriacontanoic acid)