NP-MRD: Showing NP-Card for 4-hydroxy-3-[(2r)-2-hydroxypentadecyl]-5-methoxyphenyl acetate (NP0150607)

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Record Information

Version

2.0

Created at

2022-09-02 06:46:24 UTC

Updated at

2022-09-02 06:46:24 UTC

NP-MRD ID

NP0150607

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-hydroxy-3-[(2r)-2-hydroxypentadecyl]-5-methoxyphenyl acetate

Description

4-Hydroxy-3-[(2R)-2-hydroxypentadecyl]-5-methoxyphenyl acetate 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. 4-hydroxy-3-[(2r)-2-hydroxypentadecyl]-5-methoxyphenyl acetate is found in Ardisia virens. Based on a literature review very few articles have been published on 4-hydroxy-3-[(2R)-2-hydroxypentadecyl]-5-methoxyphenyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022208462D          

 29 29  0  0  1  0            999 V2000
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    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  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  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 21 23  2  0  0  0  0
 19 24  2  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
 25 28  2  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 69 69  0  0  0  0  0  0  0  0999 V2000
    9.4813    0.7685   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3449    1.6786   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9861    1.0428   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7530    0.5958    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3232   -0.0198    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584   -0.5044    2.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495   -1.1603    2.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -0.4525    2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    0.0891    0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -0.9482   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267   -2.0522   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -1.5760    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -0.8586   -1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -0.3637   -1.1936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5070    0.2797   -2.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065   -1.4520   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759   -0.8730   -0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776   -0.4480    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3090    0.1579    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8500    0.5951    1.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6026    1.8871    2.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1997    2.3153    3.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8845    2.6113    1.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0157    0.3250   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5404   -0.0857   -1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2701    0.0921   -3.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5333    0.7180   -3.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2969   -0.6994   -2.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598   -1.1028   -3.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2198   -0.3216   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3047    0.9565   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9086    0.9605    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4235    2.6229   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063    1.9294   -1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264    1.8073   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435    0.1782   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    1.4392    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4503   -0.1682    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3325   -0.8851    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727    0.7611    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    0.3475    2.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7940   -1.2111    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321   -1.4835    3.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646   -2.1817    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    0.3908    2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -1.1544    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    0.4166    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    0.9890    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390   -1.3489   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678   -0.4315   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -2.7279    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -2.6960   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -0.9348    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -2.4769    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839   -1.5225   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722    0.0407   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618    0.4136   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583    0.8249   -2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -2.2243   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -1.9584    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4791   -0.6043    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2503    2.6703    3.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5945    3.0499    3.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3375    1.4061    4.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0003    0.8133   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3855    1.6666   -2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2887    0.0520   -2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9433    0.9974   -4.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -1.5898   -3.3948 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
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 25 26  1  0
 26 27  1  0
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 28 29  1  0
 28 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  1
 15 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 29 69  1  0
M  END


  Mrv1652309022208462D          

 29 29  0  0  1  0            999 V2000
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    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  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  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 21 23  2  0  0  0  0
 19 24  2  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
 25 28  2  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0150607

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC[C@@H](O)CC1=CC(OC(C)=O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-21(26)16-20-17-22(29-19(2)25)18-23(28-3)24(20)27/h17-18,21,26-27H,4-16H2,1-3H3/t21-/m1/s1

> <INCHI_KEY>
YKXUUJSTATYRSH-OAQYLSRUSA-N

> <FORMULA>
C24H40O5

> <MOLECULAR_WEIGHT>
408.579

> <EXACT_MASS>
408.287574388

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.69872674622031

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3-[(2R)-2-hydroxypentadecyl]-5-methoxyphenyl acetate

> <ALOGPS_LOGP>
6.98

> <JCHEM_LOGP>
6.469934375333333

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.14769777003653

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.128429345979102

> <JCHEM_PKA_STRONGEST_BASIC>
-2.773912195841543

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
116.75919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-[(2R)-2-hydroxypentadecyl]-5-methoxyphenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      24.006 -18.480   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      30.675 -16.170   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      32.008 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.342 -16.170   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      32.008 -18.480   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      28.007 -20.790   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      25.340 -19.250   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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   17   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

View in JSmol

Synonyms

Value	Source
4-Hydroxy-3-[(2R)-2-hydroxypentadecyl]-5-methoxyphenyl acetic acid	Generator

Chemical Formula

C₂₄H₄₀O₅

Average Mass

408.5790 Da

Monoisotopic Mass

408.28757 Da

IUPAC Name

4-hydroxy-3-[(2R)-2-hydroxypentadecyl]-5-methoxyphenyl acetate

Traditional Name

4-hydroxy-3-[(2R)-2-hydroxypentadecyl]-5-methoxyphenyl acetate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC[C@@H](O)CC1=CC(OC(C)=O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C24H40O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-21(26)16-20-17-22(29-19(2)25)18-23(28-3)24(20)27/h17-18,21,26-27H,4-16H2,1-3H3/t21-/m1/s1

InChI Key

YKXUUJSTATYRSH-OAQYLSRUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ardisia virens	LOTUS Database	35616633

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
Phenol ester
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	6.98	ALOGPS
logP	6.47	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	10.13	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	116.76 m³·mol⁻¹	ChemAxon
Polarizability	49.7 Å³	ChemAxon
Number of Rings	1	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

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163004496

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-hydroxy-3-[(2r)-2-hydroxypentadecyl]-5-methoxyphenyl acetate (NP0150607)

MOL for NP0150607 (4-hydroxy-3-[(2r)-2-hydroxypentadecyl]-5-methoxyphenyl acetate)

3D MOL for NP0150607 (4-hydroxy-3-[(2r)-2-hydroxypentadecyl]-5-methoxyphenyl acetate)

3D SDF for NP0150607 (4-hydroxy-3-[(2r)-2-hydroxypentadecyl]-5-methoxyphenyl acetate)

3D-SDF for NP0150607 (4-hydroxy-3-[(2r)-2-hydroxypentadecyl]-5-methoxyphenyl acetate)

PDB for NP0150607 (4-hydroxy-3-[(2r)-2-hydroxypentadecyl]-5-methoxyphenyl acetate)

3D PDB for NP0150607 (4-hydroxy-3-[(2r)-2-hydroxypentadecyl]-5-methoxyphenyl acetate)

SMILES for NP0150607 (4-hydroxy-3-[(2r)-2-hydroxypentadecyl]-5-methoxyphenyl acetate)

INCHI for NP0150607 (4-hydroxy-3-[(2r)-2-hydroxypentadecyl]-5-methoxyphenyl acetate)

Structure for NP0150607 (4-hydroxy-3-[(2r)-2-hydroxypentadecyl]-5-methoxyphenyl acetate)

3D Structure for NP0150607 (4-hydroxy-3-[(2r)-2-hydroxypentadecyl]-5-methoxyphenyl acetate)