NP-MRD: Showing NP-Card for (+)-Persin (NP0077701)

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Record Information

Version

2.0

Created at

2022-04-28 22:49:57 UTC

Updated at

2022-04-28 22:49:58 UTC

NP-MRD ID

NP0077701

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Persin

Description

Persin belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, persin is considered to be a fatty alcohol. (+)-Persin is found in Persea americana . (+)-Persin was first documented in 2020 (PMID: 32608944). Based on a literature review a small amount of articles have been published on Persin (PMID: 35148409) (PMID: 34752037) (PMID: 32441073) (PMID: 32021508).

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652304292200492D          

 27 26  0  0  1  0            999 V2000
    1.2082    7.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    6.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759    6.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877    4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618    5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650    5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887    5.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2241    6.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714    5.0970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0950    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8746    4.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4982    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2778    4.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3423    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6273    5.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  2  0  0  0  0
 18 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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  1  0  0  0
M  END

     RDKit          3D

 67 66  0  0  0  0  0  0  0  0999 V2000
   -7.4835    1.9948   -1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2418    0.6231   -2.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7155   -0.5011   -1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0394   -0.1619    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8987    0.7935    1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6936   -0.1950    2.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -1.0632    2.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -1.1555    1.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -0.3722    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436    0.4729    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217   -0.2821    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   -1.2676   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -2.0057   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1631   -0.7454   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    0.4181   -0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5606   -1.1730    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609   -0.0489    0.0247 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8258   -0.6823    0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5339    0.5420   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5696    1.4921   -1.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7093    2.6320   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8251    3.6119   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8718    2.8697    0.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5888    2.6249   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2080    2.5380   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7088    0.5912   -3.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1169    0.5720   -2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8678   -0.3772   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6796   -1.4225   -2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7464   -1.9270    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1529   -1.4383   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0527    0.4161    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0981   -0.7744    1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9114    1.6829    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    1.6366    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849    0.2789    3.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739   -0.8877    2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526   -1.7722    3.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -1.9256    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647    0.0834    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -1.1826   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    1.3544    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    0.9867   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    0.4793    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140   -0.8198    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -0.7961   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -2.0566   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387   -2.5121    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -2.7721   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -0.3051    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -0.4247   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598   -2.4430   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   -2.3269    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421   -1.9526   -0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7669   -1.6788    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4184    0.6787    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1241   -1.0956   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491    0.9307   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535   -0.2990   -2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    3.9717   -2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7991    3.0824   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7640    4.4586   -0.3392 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  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
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 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
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 21 61  1  1
 22 62  1  0
 23 63  1  0
 23 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
M  END

  Mrv1652304292200492D          

 27 26  0  0  1  0            999 V2000
    1.2082    7.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    6.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759    6.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877    4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618    5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650    5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887    5.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2241    6.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714    5.0970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0950    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8746    4.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4982    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2778    4.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3423    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6273    5.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  2  0  0  0  0
 18 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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0077701

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)C[C@@H](O)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,23,26H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-/t23-/m1/s1

> <INCHI_KEY>
IBDVBNUJEGRVQN-RHNLGMIQSA-N

> <FORMULA>
C23H40O4

> <MOLECULAR_WEIGHT>
380.569

> <EXACT_MASS>
380.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.83214876374237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dien-1-yl acetate

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
5.982057475666666

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.76739193909021

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.253205527045761

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1194599416799935

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
113.58549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dien-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       2.255  14.051   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.964  12.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.128  11.531   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.837  10.018   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   9.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.710   7.498   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.875   6.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.330   6.994   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494   5.986   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.949   6.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.240   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.076   9.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.367  10.522   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.822  11.027   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.986  10.018   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.441  10.522   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.605   9.514   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.061  10.018   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.352  11.531   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.225   9.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.680   9.514   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.844   8.506   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.299   9.010   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      21.463   8.002   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      22.919   8.506   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      21.172   6.490   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.971  11.027   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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   21                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₄₀O₄

Average Mass

380.5690 Da

Monoisotopic Mass

380.29266 Da

IUPAC Name

(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dien-1-yl acetate

Traditional Name

(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dien-1-yl acetate

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C\C=C/CCCCCCCC(=O)C[C@@H](O)COC(C)=O

InChI Identifier

InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,23,26H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-/t23-/m1/s1

InChI Key

IBDVBNUJEGRVQN-RHNLGMIQSA-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
Persea americana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Fatty alcohol ester
Beta-hydroxy ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.22	ALOGPS
logP	5.98	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	14.25	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	113.59 m³·mol⁻¹	ChemAxon
Polarizability	46.83 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

C00031510

Chemspider ID

4947069

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Persin

METLIN ID

Not Available

PubChem Compound

6443027

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dainton AN, He F, Bingham TW, Sarlah D, Detweiler KB, Mangian HJ, de Godoy MRC: Nutritional and physico-chemical implications of avocado meal as a novel dietary fiber source in an extruded canine diet. J Anim Sci. 2022 Feb 1;100(2):skac026. doi: 10.1093/jas/skac026. [PubMed:35148409 ]
Medveditskova AI, Abramova MY, Isamulaeva AZ, Bashtovoy AA: [Analysis of the quality of orthodontic care for children with partial defects of dentition in the dental organizations of various forms of ownership]. Stomatologiia (Mosk). 2021;100(5):62-66. doi: 10.17116/stomat202110005162. [PubMed:34752037 ]
Zorina OA, Boriskina OA, Starikova NV, Petrukhina NB, Nechaev AA, Prohodnaja VA: [Influence of different type of toothbrushes on gingival fluid proteolytic potential during orthodontic treatment]. Stomatologiia (Mosk). 2020;99(3):22-26. doi: 10.17116/stomat20209903122. [PubMed:32608944 ]
Zorina OA, Boriskina OA, Petrukhina NB, Nechaev AA, Gluhova AA, Starikova NV: [Influence of different type of toothbrushes on the incidence of enamel demineralization and gingivitis in the course of orthodontic treatment]. Stomatologiia (Mosk). 2020;99(2):34-39. doi: 10.17116/stomat20209902134. [PubMed:32441073 ]
McCabe KM, Yeh M, Zerr AA: Personalizing Behavioral Parent Training Interventions to Improve Treatment Engagement and Outcomes for Culturally Diverse Families. Psychol Res Behav Manag. 2020 Jan 10;13:41-53. doi: 10.2147/PRBM.S230005. eCollection 2020. [PubMed:32021508 ]

Showing NP-Card for (+)-Persin (NP0077701)

MOL for NP0077701 ((+)-Persin)

3D MOL for NP0077701 ((+)-Persin)

3D SDF for NP0077701 ((+)-Persin)

3D-SDF for NP0077701 ((+)-Persin)

PDB for NP0077701 ((+)-Persin)

3D PDB for NP0077701 ((+)-Persin)

SMILES for NP0077701 ((+)-Persin)

INCHI for NP0077701 ((+)-Persin)

Structure for NP0077701 ((+)-Persin)

3D Structure for NP0077701 ((+)-Persin)