NP-MRD: Showing NP-Card for Behenic acid (NP0001199)

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Record Information

Version

2.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2024-09-17 15:44:30 UTC

NP-MRD ID

NP0001199

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Behenic acid

Description

Behenic acid, also docosanoic acid, is a normal carboxylic acid, a fatty acid with formula C21H43COOH. It is an important constituent of the behen oil extracted from the seeds of the Ben-oil tree, and it is so named from the Persian month Bahman when the roots of this tree were harvested. Behenic acid has been identified in the human placenta (PMID: 32033212 ).

Structure

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

HMDB0000944
     RDKit          3D
Behenic acid
 68 67  0  0  0  0  0  0  0  0999 V2000
    8.9058   -1.7841   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1831   -0.7374   -1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7963   -0.4510   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7761    0.0525    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564    0.2671    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985    0.7672    1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    1.0194    2.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172    2.0353    1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    1.9532    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    0.7050    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4703    0.5734    1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -0.6169    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.7384   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    0.4166   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739    0.5841    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055   -0.5449    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286   -0.9411   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6957    0.2057   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6543    0.6828   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7172   -0.2351    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7329   -0.6707   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3288   -1.4215   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5847   -2.4028   -1.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7998   -1.0243   -3.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2357   -2.4259   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4891   -2.4851   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6701   -1.2786   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0947   -1.0840   -2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7418    0.2279   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3628    0.3388   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390   -1.3521   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008   -0.6794    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420    1.0482    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   -0.6938    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465    0.9768   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296    0.0621    2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    1.7135    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326    1.3591    3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    0.0369    2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    2.2837    2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    3.0195    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    2.1350   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    2.8497    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    0.7466   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -0.1404    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853    1.4689    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    0.5185    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -1.5255    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -0.6991    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -0.7392   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -1.6685   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907    0.1669   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    1.3661   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    0.9321    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995    1.4588    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -1.4642    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -0.2442    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -1.2342   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518   -1.7741   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2088   -0.1113   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0732    1.0867   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2066    1.5594   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1162    1.1930    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2987    0.3431    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3120   -1.1110    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4863   -1.2899   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3706    0.2342   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6674   -0.0480   -3.2886 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  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 24 68  1  0
M  END


  Mrv1652309272007272D          

 24 23  0  0  0  0            999 V2000
 9999.859110001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.574310001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.289210001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.004110001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.719810001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.433510001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.149310001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.862910001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.578710001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.294410001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.008110001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.723810001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.441610001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.155310001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.871010001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.144310001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.429310001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.714410001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.999310001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.284410001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.567410001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.852510001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.137610001.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.852510002.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  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
 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0001199

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)

> <INCHI_KEY>
UKMSUNONTOPOIO-UHFFFAOYSA-N

> <FORMULA>
C22H44O2

> <MOLECULAR_WEIGHT>
340.5836

> <EXACT_MASS>
340.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.249826916801354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
docosanoic acid

> <ALOGPS_LOGP>
9.19

> <JCHEM_LOGP>
8.923994767666667

> <ALOGPS_LOGS>
-7.05

> <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>
104.68959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
behenic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000944
     RDKit          3D
Behenic acid
 68 67  0  0  0  0  0  0  0  0999 V2000
    8.9058   -1.7841   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1831   -0.7374   -1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7963   -0.4510   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7761    0.0525    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564    0.2671    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985    0.7672    1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    1.0194    2.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172    2.0353    1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    1.9532    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    0.7050    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4703    0.5734    1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -0.6169    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.7384   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    0.4166   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739    0.5841    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055   -0.5449    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286   -0.9411   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6957    0.2057   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6543    0.6828   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7172   -0.2351    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7329   -0.6707   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3288   -1.4215   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5847   -2.4028   -1.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7998   -1.0243   -3.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2357   -2.4259   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4891   -2.4851   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6701   -1.2786   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0947   -1.0840   -2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7418    0.2279   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3628    0.3388   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390   -1.3521   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008   -0.6794    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420    1.0482    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   -0.6938    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465    0.9768   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296    0.0621    2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    1.7135    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326    1.3591    3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    0.0369    2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    2.2837    2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    3.0195    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    2.1350   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    2.8497    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    0.7466   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -0.1404    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853    1.4689    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    0.5185    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -1.5255    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -0.6991    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -0.7392   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -1.6685   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907    0.1669   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    1.3661   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    0.9321    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995    1.4588    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -1.4642    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -0.2442    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -1.2342   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518   -1.7741   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2088   -0.1113   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0732    1.0867   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2066    1.5594   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1162    1.1930    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2987    0.3431    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3120   -1.1110    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4863   -1.2899   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3706    0.2342   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6674   -0.0480   -3.2886 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  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 24 68  1  0
M  END

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    8666.4048669.244   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8667.7398670.012   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8669.0738669.244   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8670.4088670.012   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8671.7448669.244   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8673.0768670.012   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8674.4128669.244   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8675.7448670.012   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8677.0808669.244   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8678.4168670.012   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8679.7488669.244   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8681.0848670.012   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8682.4248669.244   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8683.7578670.012   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8685.0938669.244   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.0698670.012   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8663.7358669.244   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8662.4008670.012   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8661.0658669.244   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8659.7318670.012   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8658.3928669.244   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8657.0588670.012   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8655.7238669.244   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0    8657.0588671.554   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
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                                                            
CONECT   16    1   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   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0000944
HETATM    1  C1  UNL     1       8.906  -1.784  -1.055  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.183  -0.737  -1.854  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.796  -0.451  -1.337  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.776   0.052   0.079  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.256   0.267   0.393  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.199   0.767   1.774  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.898   1.019   2.424  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.017   2.035   1.872  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.446   1.953   0.519  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.636   0.705   0.236  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.470   0.573   1.171  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.388  -0.617   0.973  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.072  -0.738  -0.346  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.000   0.417  -0.643  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.074   0.584   0.368  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.006  -0.545   0.567  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.829  -0.941  -0.640  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.696   0.206  -1.113  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.654   0.683  -0.096  1.00  0.00           C  
HETATM   20  C20 UNL     1      -7.717  -0.235   0.378  1.00  0.00           C  
HETATM   21  C21 UNL     1      -8.733  -0.671  -0.615  1.00  0.00           C  
HETATM   22  C22 UNL     1      -8.329  -1.421  -1.779  1.00  0.00           C  
HETATM   23  O1  UNL     1      -7.585  -2.403  -1.732  1.00  0.00           O  
HETATM   24  O2  UNL     1      -8.800  -1.024  -3.048  1.00  0.00           O  
HETATM   25  H1  UNL     1       8.236  -2.426  -0.442  1.00  0.00           H  
HETATM   26  H2  UNL     1       9.489  -2.485  -1.704  1.00  0.00           H  
HETATM   27  H3  UNL     1       9.670  -1.279  -0.430  1.00  0.00           H  
HETATM   28  H4  UNL     1       8.095  -1.084  -2.896  1.00  0.00           H  
HETATM   29  H5  UNL     1       8.742   0.228  -1.866  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.363   0.339  -1.985  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.139  -1.352  -1.394  1.00  0.00           H  
HETATM   32  H8  UNL     1       7.101  -0.679   0.828  1.00  0.00           H  
HETATM   33  H9  UNL     1       7.242   1.048   0.177  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.758  -0.694   0.207  1.00  0.00           H  
HETATM   35  H11 UNL     1       4.947   0.977  -0.364  1.00  0.00           H  
HETATM   36  H12 UNL     1       5.830   0.062   2.433  1.00  0.00           H  
HETATM   37  H13 UNL     1       5.852   1.713   1.792  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.133   1.359   3.503  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.355   0.037   2.644  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.224   2.284   2.651  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.621   3.019   1.879  1.00  0.00           H  
HETATM   42  H18 UNL     1       3.151   2.135  -0.272  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.719   2.850   0.448  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.301   0.747  -0.805  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.352  -0.140   0.335  1.00  0.00           H  
HETATM   46  H22 UNL     1      -0.185   1.469   1.164  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.886   0.518   2.210  1.00  0.00           H  
HETATM   48  H24 UNL     1       0.286  -1.525   1.055  1.00  0.00           H  
HETATM   49  H25 UNL     1      -1.074  -0.699   1.840  1.00  0.00           H  
HETATM   50  H26 UNL     1      -0.311  -0.739  -1.162  1.00  0.00           H  
HETATM   51  H27 UNL     1      -1.626  -1.669  -0.423  1.00  0.00           H  
HETATM   52  H28 UNL     1      -2.491   0.167  -1.618  1.00  0.00           H  
HETATM   53  H29 UNL     1      -1.482   1.366  -0.797  1.00  0.00           H  
HETATM   54  H30 UNL     1      -2.701   0.932   1.356  1.00  0.00           H  
HETATM   55  H31 UNL     1      -3.700   1.459   0.009  1.00  0.00           H  
HETATM   56  H32 UNL     1      -3.519  -1.464   0.938  1.00  0.00           H  
HETATM   57  H33 UNL     1      -4.733  -0.244   1.367  1.00  0.00           H  
HETATM   58  H34 UNL     1      -4.180  -1.234  -1.482  1.00  0.00           H  
HETATM   59  H35 UNL     1      -5.452  -1.774  -0.328  1.00  0.00           H  
HETATM   60  H36 UNL     1      -6.209  -0.111  -2.038  1.00  0.00           H  
HETATM   61  H37 UNL     1      -5.073   1.087  -1.422  1.00  0.00           H  
HETATM   62  H38 UNL     1      -7.207   1.559  -0.579  1.00  0.00           H  
HETATM   63  H39 UNL     1      -6.116   1.193   0.757  1.00  0.00           H  
HETATM   64  H40 UNL     1      -8.299   0.343   1.171  1.00  0.00           H  
HETATM   65  H41 UNL     1      -7.312  -1.111   0.938  1.00  0.00           H  
HETATM   66  H42 UNL     1      -9.486  -1.290  -0.019  1.00  0.00           H  
HETATM   67  H43 UNL     1      -9.371   0.234  -0.881  1.00  0.00           H  
HETATM   68  H44 UNL     1      -8.667  -0.048  -3.289  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19   60   61
CONECT   19   20   62   63
CONECT   20   21   64   65
CONECT   21   22   66   67
CONECT   22   23   23   24
CONECT   24   68
END

HMDB0000944
     RDKit          3D
Behenic acid
 68 67  0  0  0  0  0  0  0  0999 V2000
    8.9058   -1.7841   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1831   -0.7374   -1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7963   -0.4510   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7761    0.0525    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564    0.2671    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985    0.7672    1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    1.0194    2.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172    2.0353    1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    1.9532    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    0.7050    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4703    0.5734    1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -0.6169    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.7384   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    0.4166   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739    0.5841    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055   -0.5449    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286   -0.9411   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6957    0.2057   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6543    0.6828   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7172   -0.2351    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7329   -0.6707   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3288   -1.4215   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5847   -2.4028   -1.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7998   -1.0243   -3.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2357   -2.4259   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4891   -2.4851   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6701   -1.2786   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0947   -1.0840   -2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7418    0.2279   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3628    0.3388   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390   -1.3521   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008   -0.6794    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420    1.0482    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   -0.6938    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465    0.9768   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296    0.0621    2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    1.7135    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326    1.3591    3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    0.0369    2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    2.2837    2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    3.0195    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    2.1350   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    2.8497    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    0.7466   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -0.1404    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853    1.4689    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    0.5185    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -1.5255    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -0.6991    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -0.7392   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -1.6685   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907    0.1669   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    1.3661   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    0.9321    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995    1.4588    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -1.4642    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -0.2442    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -1.2342   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518   -1.7741   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2088   -0.1113   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0732    1.0867   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2066    1.5594   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1162    1.1930    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2987    0.3431    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3120   -1.1110    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4863   -1.2899   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3706    0.2342   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6674   -0.0480   -3.2886 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  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 24 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1-Docosanoic acid	ChEBI
Behensaeure	ChEBI
CH3-[CH2]20-COOH	ChEBI
Docosanic acid	ChEBI
Docosanoate	ChEBI
Docosansaeure	ChEBI
Docosoic acid	ChEBI
Dokosansaeure	ChEBI
N-Docosanoic acid	ChEBI
1-Docosanoate	Generator
Docosanate	Generator
Docosanoic acid	Generator
Docosoate	Generator
N-Docosanoate	Generator
Behenate	Generator
FA(22:0)	HMDB
Behenic acid	HMDB

Chemical Formula

C₂₂H₄₄O₂

Average Mass

340.5836 Da

Monoisotopic Mass

340.33413 Da

IUPAC Name

docosanoic acid

Traditional Name

behenic acid

CAS Registry Number

112-85-6

SMILES

CCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)

InChI Key

UKMSUNONTOPOIO-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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	¹³C NMR Spectrum (1D, 252 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	¹³C NMR Spectrum (1D, 75 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	¹³C NMR Spectrum (1D, 126 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	¹³C NMR Spectrum (1D, 176 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	¹³C NMR Spectrum (1D, 226 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
Acacia polyacantha	LOTUS Database	35616633
Acanthophora spicifera	LOTUS Database	35616633
Achyranthes aspera	LOTUS Database	35616633
Agave decipiens	LOTUS Database	35616633
Allamanda cathartica	LOTUS Database	35616633
Allium ampeloprasum	LOTUS Database	35616633
Althaea officinalis	LOTUS Database	35616633
Angelica archangelica	LOTUS Database	35616633
Anisomeles Anisomeles indica	KNApSAcK Database	22123792
Apis cerana	LOTUS Database	35616633
Aplysina fistularis	LOTUS Database	35616633
Aquilaria malaccensis	LOTUS Database	35616633
Arabidopsis thaliana	KNApSAcK Database	22123792
Arachis hypogaea	LOTUS Database	35616633
Arisaema tortuosum	LOTUS Database	35616633
Azima tetracantha	LOTUS Database	35616633
Bidens pilosa	LOTUS Database	35616633
Boerhavia diffusa	LOTUS Database	35616633
Bombax ceiba	LOTUS Database	35616633
Bredemeyera brevifolia	LOTUS Database	35616633
Bridelia ferruginea	LOTUS Database	35616633
Butea monosperma	LOTUS Database	35616633
Callyspongia fallax	LOTUS Database	35616633
Calophyllum calaba	KNApSAcK Database	22123792
Calophyllum inophyllum	KNApSAcK Database	22123792
Canavalia ensiformis	LOTUS Database	35616633
Cannabis sativa	CannabisDB	Not Available
Cassia javanica	LOTUS Database	35616633
Cecropia pachystachya	LOTUS Database	35616633
Cinnamomum kotoense	LOTUS Database	35616633
Cinnamomum triplinerve	LOTUS Database	35616633
Clinopodium douglasii	LOTUS Database	35616633
Clitoria ternata	KNApSAcK Database	22123792
Cryptolepis buchananii	LOTUS Database	35616633
Cucumis melo	LOTUS Database	35616633
Cucurbita maxima	LOTUS Database	35616633
Cyclocarya paliurus	LOTUS Database	35616633
Dicliptera chinensis	LOTUS Database	35616633
Dipteryx lacunifera	LOTUS Database	35616633
Discaria chacaye	LOTUS Database	35616633
Dryopteris expansa	LOTUS Database	35616633
Duhaldea cappa	LOTUS Database	35616633
Elaeagnus angustifolia	LOTUS Database	35616633
Eleutherococcus senticosus	LOTUS Database	35616633
Endosamara racemosa	LOTUS Database	35616633
Eruca vesicaria subsp. Sativa	KNApSAcK Database	22123792
Erythrina suberosa	LOTUS Database	35616633
Erythroxylum monogynum	LOTUS Database	35616633
Hibiscus cannabinus	LOTUS Database	35616633
Hippomane mancinella	LOTUS Database	35616633
Hypericum olympicum	LOTUS Database	35616633
Justicia flava	LOTUS Database	35616633
Kalanchoe pinnata	LOTUS Database	35616633
Lantana camara	LOTUS Database	35616633
Larix gmelini	LOTUS Database	35616633
Lepra ophthalmiza	LOTUS Database	35616633
Lespedeza davidii	LOTUS Database	35616633
Lilium longiflorum	LOTUS Database	35616633
Lippia origanoides	LOTUS Database	35616633
Lumbricus terrestris	LOTUS Database	35616633
Maackia amurensis	LOTUS Database	35616633
Malva sylvestris	LOTUS Database	35616633
Mandragora autumnalis	LOTUS Database	35616633
Mangifera indica	KNApSAcK Database	22123792
Mimusops elengi	LOTUS Database	35616633
Mycale laevis	LOTUS Database	35616633
Myrmekioderma rea	LOTUS Database	35616633
Panax ginseng	LOTUS Database	35616633
Picea jezoensis	LOTUS Database	35616633
Picea obovata	LOTUS Database	35616633
Pinus pumila	LOTUS Database	35616633
Pinus radiata	LOTUS Database	35616633
Pinus sibirica	KNApSAcK Database	22123792
Pithecellobium dulce	LOTUS Database	35616633
Polyporus umbellatus	LOTUS Database	35616633
Pongamia pinnata	LOTUS Database	35616633
Populus tremuloides	LOTUS Database	35616633
Proiphys amboinensis	LOTUS Database	35616633
Prunus africana	LOTUS Database	35616633
Prunus laurocerasus	LOTUS Database	35616633
Psophocarpus tetragonolobus	LOTUS Database	35616633
Punica granatum	KNApSAcK Database	22123792
Rhizophora apiculata	LOTUS Database	35616633
Rubia wallichiana	LOTUS Database	35616633
Ruscus aculeatus	LOTUS Database	35616633
Salpa thompsoni	LOTUS Database	35616633
Saussurea medusa	LOTUS Database	35616633
Sesamum indicum	LOTUS Database	35616633
Sideritis taurica	LOTUS Database	35616633
Silybum marianum	KNApSAcK Database	22123792
Spathiphyllum cannifolium	LOTUS Database	35616633
Sterculia tragacantha	LOTUS Database	35616633
Streptomyces coelicoflavus	LOTUS Database	35616633
Tadehagi triquetrum	LOTUS Database	35616633
Terminalia chebula	Plant	KNApSAcK
Tornabea scutellifera	LOTUS Database	35616633
Traversia baccharoides	LOTUS Database	35616633
Trifolium pratense	LOTUS Database	35616633
Tripneustes ventricosus	LOTUS Database	35616633
Turraea nilotica	LOTUS Database	35616633
Tylosema esculentum	LOTUS Database	35616633
Ulva lactuca	LOTUS Database	35616633
Xestospongia muta	LOTUS Database	35616633
Zataria multiflora	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

long-chain fatty acid (CHEBI:28941 )
straight-chain saturated fatty acid (CHEBI:28941 )
Straight chain fatty acids (C08281 )
Saturated fatty acids (C08281 )
Straight chain fatty acids (LMFA01010022 )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	81 °C	Not Available
Boiling Point	391.00 to 392.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1.6e-05 mg/mL	Not Available
LogP	9.910	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
Water Solubility	3.0e-05 g/L	ALOGPS
logP	9.19	ALOGPS
logP	8.92	ChemAxon
logS	-7	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	20	ChemAxon
Refractivity	104.69 m³·mol⁻¹	ChemAxon
Polarizability	47.25 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

HMDB0000944

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Behenic acid

METLIN ID

260

PubChem Compound

8215

PDB ID

Not Available

ChEBI ID

28941

Good Scents ID

rw1242111

References

General References

Cater NB, Denke MA: Behenic acid is a cholesterol-raising saturated fatty acid in humans. Am J Clin Nutr. 2001 Jan;73(1):41-4. [PubMed:11124748 ]
Paik MJ, Kim KR, Yoon HR, Kim HJ: Diagnostic patterns of very-long-chain fatty acids in plasma of patients with X-linked adrenoleukodystrophy. J Chromatogr B Biomed Sci Appl. 2001 Aug 25;760(1):149-57. [PubMed:11522057 ]
Neuhouser ML, Patterson RE, King IB, Horner NK, Lampe JW: Selected nutritional biomarkers predict diet quality. Public Health Nutr. 2003 Oct;6(7):703-9. [PubMed:14552672 ]
Grosso NR, Nepote V, Guzman CA: Chemical composition of some wild peanut species (Arachis L.) seeds. J Agric Food Chem. 2000 Mar;48(3):806-9. [PubMed:10725154 ]
Peerapattana J, Otsuka K, Otsuka M: Time-controlled pulse-drug release from dry-coated wax matrix tablets for colon drug delivery. Biomed Mater Eng. 2004;14(3):293-301. [PubMed:15299241 ]

Showing NP-Card for Behenic acid (NP0001199)

MOL for NP0001199 (Behenic acid)

3D MOL for NP0001199 (Behenic acid)

3D SDF for NP0001199 (Behenic acid)

3D-SDF for NP0001199 (Behenic acid)

PDB for NP0001199 (Behenic acid)

3D PDB for NP0001199 (Behenic acid)

SMILES for NP0001199 (Behenic acid)

INCHI for NP0001199 (Behenic acid)

Structure for NP0001199 (Behenic acid)

3D Structure for NP0001199 (Behenic acid)