NP-MRD: Showing NP-Card for (2r,4r)-4-[(6s,13r)-6,13-dihydroxy-13-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(2-oxopropyl)cyclopentan-1-one (NP0204930)

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Record Information

Version

2.0

Created at

2022-09-05 00:43:46 UTC

Updated at

2022-09-05 00:43:46 UTC

NP-MRD ID

NP0204930

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,4r)-4-[(6s,13r)-6,13-dihydroxy-13-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(2-oxopropyl)cyclopentan-1-one

Description

Cis-Annomontacinone 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. (2r,4r)-4-[(6s,13r)-6,13-dihydroxy-13-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(2-oxopropyl)cyclopentan-1-one is found in Goniothalamus giganteus. Based on a literature review very few articles have been published on cis-Annomontacinone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052202432D          

 44 45  0  0  1  0            999 V2000
  -11.4161   -5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5956   -5.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1107   -5.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2902   -5.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8053   -6.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9848   -6.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4999   -7.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6794   -6.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1945   -7.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3740   -7.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891   -8.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686   -8.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837   -8.8221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9192   -9.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -8.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3507   -8.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4575   -9.0134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7430   -9.4259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7430  -10.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5438   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2583   -8.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8508   -8.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6713   -8.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0069   -9.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8273   -9.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5219  -10.2432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988   -9.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111   -9.3489    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
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 13 14  1  6  0  0  0
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 38 39  1  1  0  0  0
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 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 34 43  1  0  0  0  0
 18 44  1  0  0  0  0
 15 44  1  0  0  0  0
M  END

     RDKit          3D

114115  0  0  0  0  0  0  0  0999 V2000
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  -13.1048   -2.3043    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9281   -1.5784    0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5255   -0.3017    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1260   -0.3819   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6370    0.9044   -1.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3541    1.5049   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6707    1.7318   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0800    0.5514    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9900   -0.0860   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 43  1  0
 43 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 38 36  1  0
 36 37  2  0
 36 35  1  0
 44 15  1  0
 35 34  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  1
 14 71  1  0
 15 72  1  6
 16 73  1  0
 16 74  1  0
 17 75  1  0
 17 76  1  0
 18 77  1  1
 19 78  1  1
 20 79  1  0
 21 80  1  0
 21 81  1  0
 22 82  1  0
 22 83  1  0
 23 84  1  0
 23 85  1  0
 24 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 26 90  1  0
 26 91  1  0
 27 92  1  1
 28 93  1  0
 29 94  1  0
 29 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 32100  1  0
 32101  1  0
 33102  1  0
 33103  1  0
 34104  1  1
 43113  1  0
 43114  1  0
 38107  1  1
 39108  1  0
 39109  1  0
 41110  1  0
 41111  1  0
 41112  1  0
 35105  1  0
 35106  1  0
M  END


  Mrv1652309052202432D          

 44 45  0  0  1  0            999 V2000
  -11.4161   -5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5956   -5.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1107   -5.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2902   -5.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8053   -6.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9848   -6.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4999   -7.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6794   -6.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1945   -7.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3740   -7.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891   -8.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686   -8.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837   -8.8221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9192   -9.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -8.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3507   -8.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   -8.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -9.0134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7430   -9.4259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7430  -10.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583   -9.0134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2583   -8.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451   -9.0134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6314   -8.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4383   -8.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7739   -7.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508   -8.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6713   -8.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0069   -9.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8273   -9.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5219  -10.2432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988   -9.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111   -9.3489    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  6  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  1  0  0  0
 19 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  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 34 43  1  0  0  0  0
 18 44  1  0  0  0  0
 15 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0204930

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCC[C@H](O)CCCCC[C@@H]1C[C@H](CC(C)=O)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H70O6/c1-3-4-5-6-7-8-9-10-11-18-23-34(41)37-25-26-38(44-37)35(42)24-19-13-12-16-21-33(40)22-17-14-15-20-31-28-32(27-30(2)39)36(43)29-31/h31-35,37-38,40-42H,3-29H2,1-2H3/t31-,32+,33+,34-,35-,37-,38-/m1/s1

> <INCHI_KEY>
WRKMMLCQPYGBDM-BETFVQBESA-N

> <FORMULA>
C38H70O6

> <MOLECULAR_WEIGHT>
622.972

> <EXACT_MASS>
622.517239974

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
80.60730331124662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R)-4-[(6S,13R)-6,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(2-oxopropyl)cyclopentan-1-one

> <JCHEM_LOGP>
9.071815459333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.501329448790951

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.899067275988617

> <JCHEM_PKA_STRONGEST_BASIC>
-1.274309558819922

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
180.2374

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R)-4-[(6S,13R)-6,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(2-oxopropyl)cyclopentan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -21.310  -9.958   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -19.778  -9.797   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.873 -11.043   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.342 -10.882   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.437 -12.128   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.905 -11.967   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.000 -13.213   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.468 -13.052   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.563 -14.298   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.031 -14.137   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.126 -15.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.595 -15.222   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.690 -16.468   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -7.316 -17.875   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.158 -16.307   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.388 -14.973   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.882 -15.293   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.721 -16.825   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.387 -17.595   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.387 -19.135   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.053 -16.825   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.280 -17.595   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.614 -16.825   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.948 -17.595   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.281 -16.825   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.615 -17.595   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.949 -16.825   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.949 -15.285   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.282 -17.595   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.616 -16.825   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.950 -17.595   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.284 -16.825   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.617 -17.595   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.951 -16.825   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.112 -15.293   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.618 -14.973   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.245 -13.566   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      18.388 -16.307   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.920 -16.468   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.546 -17.875   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.078 -18.036   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      19.641 -19.121   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      17.358 -17.451   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.127 -17.451   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   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   44                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   44                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   34                                                       
CONECT   44   18   15                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₇₀O₆

Average Mass

622.9720 Da

Monoisotopic Mass

622.51724 Da

IUPAC Name

(2R,4R)-4-[(6S,13R)-6,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(2-oxopropyl)cyclopentan-1-one

Traditional Name

(2R,4R)-4-[(6S,13R)-6,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(2-oxopropyl)cyclopentan-1-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCC[C@H](O)CCCCC[C@@H]1C[C@H](CC(C)=O)C(=O)C1

InChI Identifier

InChI=1S/C38H70O6/c1-3-4-5-6-7-8-9-10-11-18-23-34(41)37-25-26-38(44-37)35(42)24-19-13-12-16-21-33(40)22-17-14-15-20-31-28-32(27-30(2)39)36(43)29-31/h31-35,37-38,40-42H,3-29H2,1-2H3/t31-,32+,33+,34-,35-,37-,38-/m1/s1

InChI Key

WRKMMLCQPYGBDM-BETFVQBESA-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
Goniothalamus giganteus	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
Oxolane
Ketone
Secondary alcohol
Cyclic ketone
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	9.07	ChemAxon
pKa (Strongest Acidic)	13.9	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	180.24 m³·mol⁻¹	ChemAxon
Polarizability	80.61 Å³	ChemAxon
Number of Rings	2	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

101079535

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,4r)-4-[(6s,13r)-6,13-dihydroxy-13-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(2-oxopropyl)cyclopentan-1-one (NP0204930)

MOL for NP0204930 ((2r,4r)-4-[(6s,13r)-6,13-dihydroxy-13-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(2-oxopropyl)cyclopentan-1-one)

3D MOL for NP0204930 ((2r,4r)-4-[(6s,13r)-6,13-dihydroxy-13-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(2-oxopropyl)cyclopentan-1-one)

3D SDF for NP0204930 ((2r,4r)-4-[(6s,13r)-6,13-dihydroxy-13-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(2-oxopropyl)cyclopentan-1-one)

3D-SDF for NP0204930 ((2r,4r)-4-[(6s,13r)-6,13-dihydroxy-13-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(2-oxopropyl)cyclopentan-1-one)

PDB for NP0204930 ((2r,4r)-4-[(6s,13r)-6,13-dihydroxy-13-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(2-oxopropyl)cyclopentan-1-one)

3D PDB for NP0204930 ((2r,4r)-4-[(6s,13r)-6,13-dihydroxy-13-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(2-oxopropyl)cyclopentan-1-one)

SMILES for NP0204930 ((2r,4r)-4-[(6s,13r)-6,13-dihydroxy-13-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(2-oxopropyl)cyclopentan-1-one)

INCHI for NP0204930 ((2r,4r)-4-[(6s,13r)-6,13-dihydroxy-13-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(2-oxopropyl)cyclopentan-1-one)

Structure for NP0204930 ((2r,4r)-4-[(6s,13r)-6,13-dihydroxy-13-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(2-oxopropyl)cyclopentan-1-one)

3D Structure for NP0204930 ((2r,4r)-4-[(6s,13r)-6,13-dihydroxy-13-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(2-oxopropyl)cyclopentan-1-one)