NP-MRD: Showing NP-Card for (2r,8s)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl acetate (NP0291769)

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Record Information

Version

2.0

Created at

2022-09-09 22:58:58 UTC

Updated at

2022-09-09 22:58:58 UTC

NP-MRD ID

NP0291769

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,8s)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl acetate

Description

(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. (2r,8s)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl acetate is found in Ononis natrix. Based on a literature review very few articles have been published on (2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102200582D          

 27 27  0  0  1  0            999 V2000
   -4.3519   -8.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9487   -8.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -8.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -8.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -8.3776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6101   -7.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -8.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372   -8.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -9.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -8.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   -9.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436   -9.1877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0673   -9.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468   -9.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -8.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823   -8.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382   -7.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4059   -8.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500   -9.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736  -10.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6532   -9.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704   -9.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -8.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963   -8.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -7.0274    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  6  0  0  0
  6  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  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
 20 23  2  0  0  0  0
 15 23  1  0  0  0  0
 13 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END

     RDKit          3D

 63 63  0  0  0  0  0  0  0  0999 V2000
   -7.7969    2.2022   -1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1685    1.1292   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3465   -0.1446   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857    0.1099   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1338   -1.1612   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364   -0.9888   -0.4946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0098   -2.2170   -0.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550   -0.4891    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -0.3491    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    0.6091   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    0.7463    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573   -0.5778   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -0.4786   -0.0721 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0703    0.4682   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5346    0.4589   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -0.3978   -1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839   -0.3393   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6688   -1.2096   -1.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    0.5705   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4239    1.4356    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9138    2.3712    1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    3.2321    1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0693    1.3606    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -1.7447   -0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -2.2924    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293   -3.6519    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600   -1.6401    2.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0410    1.9123   -2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4853    3.0981   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6870    2.5604   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0239    1.4388    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2405    0.8783   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5758   -0.4874   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7489   -0.9096    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7198    0.4469    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687    0.8458   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161   -1.6201   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546   -1.9202    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964   -0.3056   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -2.8375    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842    0.5029    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611   -1.1672    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -0.0076    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -1.3963    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    0.3475   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431    1.5991    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714    1.4837   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    1.1500    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -0.9514   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -1.2835    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687   -0.0354    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048    0.1879   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    1.4974   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0280   -1.1076   -2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8442   -2.0944   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3598    0.6184   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144    2.6409    2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588    3.9943    2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969    3.7737    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867    2.0568    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274   -3.5215    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679   -4.0570   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011   -4.3430    1.6427 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
  6  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  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 15  1  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  6
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  1
 14 52  1  0
 14 53  1  0
 16 54  1  0
 18 55  1  0
 19 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
M  END


  Mrv1652309102200582D          

 27 27  0  0  1  0            999 V2000
   -4.3519   -8.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9487   -8.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -8.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -8.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -8.3776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6101   -7.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -8.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372   -8.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -9.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -8.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   -9.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436   -9.1877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0673   -9.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468   -9.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -8.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823   -8.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382   -7.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4059   -8.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500   -9.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736  -10.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6532   -9.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704   -9.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -8.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963   -8.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -7.0274    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  6  0  0  0
  6  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  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
 20 23  2  0  0  0  0
 15 23  1  0  0  0  0
 13 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0291769

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@H](O)CCCCC[C@H](CC1=CC(O)=CC(OC)=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O5/c1-4-5-7-10-19(24)11-8-6-9-12-21(27-17(2)23)14-18-13-20(25)16-22(15-18)26-3/h13,15-16,19,21,24-25H,4-12,14H2,1-3H3/t19-,21+/m0/s1

> <INCHI_KEY>
ZRBHQPSMRLKWPU-PZJWPPBQSA-N

> <FORMULA>
C22H36O5

> <MOLECULAR_WEIGHT>
380.525

> <EXACT_MASS>
380.256274259

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.66863414829474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl acetate

> <JCHEM_LOGP>
5.027942954333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.484173035749073

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.413996246377954

> <JCHEM_PKA_STRONGEST_BASIC>
-1.274702982590577

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
107.2458

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.124 -15.134   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.504 -15.638   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.049 -15.134   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.885 -16.142   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.430 -15.638   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.139 -14.126   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.266 -16.646   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.189 -16.142   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.354 -17.150   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.809 -16.646   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.973 -17.654   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.428 -17.150   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.592 -18.159   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.047 -17.654   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.338 -16.142   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.794 -15.638   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.085 -14.126   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.958 -16.646   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.667 -18.159   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.831 -19.167   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.286 -18.663   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.211 -18.663   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.719 -15.638   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.555 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.100 -15.134   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.846 -13.118   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   15                                                       
CONECT   24   13   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Value	Source
(2R,8S)-8-Hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl acetic acid	Generator

Chemical Formula

C₂₂H₃₆O₅

Average Mass

380.5250 Da

Monoisotopic Mass

380.25627 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)CCCCC[C@H](CC1=CC(O)=CC(OC)=C1)OC(C)=O

InChI Identifier

InChI=1S/C22H36O5/c1-4-5-7-10-19(24)11-8-6-9-12-21(27-17(2)23)14-18-13-20(25)16-22(15-18)26-3/h13,15-16,19,21,24-25H,4-12,14H2,1-3H3/t19-,21+/m0/s1

InChI Key

ZRBHQPSMRLKWPU-PZJWPPBQSA-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
Ononis natrix	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Methoxyphenol
Fatty alcohol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
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

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

163094478

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,8s)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl acetate (NP0291769)

MOL for NP0291769 ((2r,8s)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl acetate)

3D MOL for NP0291769 ((2r,8s)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl acetate)

3D SDF for NP0291769 ((2r,8s)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl acetate)

3D-SDF for NP0291769 ((2r,8s)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl acetate)

PDB for NP0291769 ((2r,8s)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl acetate)

3D PDB for NP0291769 ((2r,8s)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl acetate)

SMILES for NP0291769 ((2r,8s)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl acetate)

INCHI for NP0291769 ((2r,8s)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl acetate)

Structure for NP0291769 ((2r,8s)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl acetate)

3D Structure for NP0291769 ((2r,8s)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl acetate)