NP-MRD: Showing NP-Card for 3,6-bis[(3,6-dihydroxy-10-methylundecanoyl)oxy]-10-methylundecanoic acid (NP0153874)

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Record Information

Version

2.0

Created at

2022-09-02 10:36:12 UTC

Updated at

2022-09-02 10:36:13 UTC

NP-MRD ID

NP0153874

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,6-bis[(3,6-dihydroxy-10-methylundecanoyl)oxy]-10-methylundecanoic acid

Description

3,6-Bis[(3,6-dihydroxy-10-methylundecanoyl)oxy]-10-methylundecanoic acid belongs to the class of organic compounds known as 3-(3-hydroxyalkanoyloxy)alkanoic acids. These are organic compounds containing a 3-hydroxyalkanoic acid linked to another 3-hydroxyalkanoic acid through the hydroxyl group at the 3-position. 3,6-bis[(3,6-dihydroxy-10-methylundecanoyl)oxy]-10-methylundecanoic acid is found in Lafuentea rotundifolia. Based on a literature review very few articles have been published on 3,6-bis[(3,6-dihydroxy-10-methylundecanoyl)oxy]-10-methylundecanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022212362D          

 46 45  0  0  0  0            999 V2000
   13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    6.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    6.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237   11.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    7.7487    0.0000 C   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
  2  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
  7  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 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  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END

     RDKit          3D

114113  0  0  0  0  0  0  0  0999 V2000
   -9.8140    2.6020   -1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7789    2.0962   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2189    3.2957    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3154    1.0393    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8437   -0.2522   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5872   -0.2649   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3959    0.2078   -0.1895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3139    0.3379   -1.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1196   -0.6420    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7005   -2.0153    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4253   -2.8892    1.8439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6108   -3.0364    2.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3364   -2.2892    2.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5304    0.0170    0.8035 C   0  0  1  0  0  0  0  0  0  0  0  0
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 16 14  1  0
 14 15  2  0
 14 13  1  0
 13 11  1  0
 11 12  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  1  0
 41106  1  0
 41107  1  0
 41108  1  0
 40105  1  0
 42109  1  0
 42110  1  0
 42111  1  0
 39103  1  0
 39104  1  0
 38101  1  0
 38102  1  0
 37 99  1  0
 37100  1  0
 35 97  1  6
 36 98  1  0
 34 95  1  0
 34 96  1  0
 33 93  1  0
 33 94  1  0
 31 91  1  6
 32 92  1  0
 30 89  1  0
 30 90  1  0
 20 75  1  1
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  0
 25 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 26 88  1  0
 19 73  1  0
 19 74  1  0
 18 71  1  0
 18 72  1  0
 17 70  1  1
 43112  1  0
 43113  1  0
 46114  1  0
 13 68  1  0
 13 69  1  0
 11 66  1  6
 12 67  1  0
 10 64  1  0
 10 65  1  0
  9 62  1  0
  9 63  1  0
  7 60  1  1
  8 61  1  0
  6 58  1  0
  6 59  1  0
  5 56  1  0
  5 57  1  0
  4 54  1  0
  4 55  1  0
  2 50  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
M  END


  Mrv1652309022212362D          

 46 45  0  0  0  0            999 V2000
   13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    6.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    6.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237   11.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    7.7487    0.0000 C   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
  2  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
  7  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 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  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0153874

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCC(O)CCC(O)CC(=O)OC(CCCC(C)C)CCC(CC(O)=O)OC(=O)CC(O)CCC(O)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H68O10/c1-25(2)10-7-13-28(37)16-18-30(39)22-35(43)45-32(15-9-12-27(5)6)20-21-33(24-34(41)42)46-36(44)23-31(40)19-17-29(38)14-8-11-26(3)4/h25-33,37-40H,7-24H2,1-6H3,(H,41,42)

> <INCHI_KEY>
XSRYVXMFZUWXFT-UHFFFAOYSA-N

> <FORMULA>
C36H68O10

> <MOLECULAR_WEIGHT>
660.93

> <EXACT_MASS>
660.48124839

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
79.09090939164531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-bis[(3,6-dihydroxy-10-methylundecanoyl)oxy]-10-methylundecanoic acid

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
6.438629114333335

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.504970404718446

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.136351839805273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6861509506827117

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
178.4522

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-bis[(3,6-dihydroxy-10-methylundecanoyl)oxy]-10-methylundecanoic acid

> <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      25.053  16.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.386  16.774   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.386  18.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.054  16.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.387  16.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.721  16.774   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      31.721  18.314   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      33.055  16.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.388  16.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.722  16.004   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      35.722  14.464   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      37.056  16.774   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.389  16.004   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      38.389  14.464   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      39.723  16.774   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      41.057  16.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.057  14.464   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.390  13.694   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.390  12.154   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      43.724  11.384   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.058  12.154   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.724   9.844   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      42.390  16.774   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      43.724  16.004   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      45.058  16.774   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      45.058  18.314   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      43.724  19.084   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      42.390  18.314   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      43.724  20.624   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      46.392  16.004   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      47.725  16.774   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      47.725  18.314   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      49.059  16.004   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      50.393  16.774   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      50.393  18.314   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      51.726  16.004   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      53.060  16.774   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      54.394  16.004   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      54.394  14.464   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      55.727  16.774   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      57.061  16.004   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      58.395  16.774   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      59.728  16.004   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      61.062  16.774   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      59.728  14.464   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   17   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

View in JSmol

Synonyms

Value	Source
3,6-Bis[(3,6-dihydroxy-10-methylundecanoyl)oxy]-10-methylundecanoate	Generator

Chemical Formula

C₃₆H₆₈O₁₀

Average Mass

660.9300 Da

Monoisotopic Mass

660.48125 Da

IUPAC Name

3,6-bis[(3,6-dihydroxy-10-methylundecanoyl)oxy]-10-methylundecanoic acid

Traditional Name

3,6-bis[(3,6-dihydroxy-10-methylundecanoyl)oxy]-10-methylundecanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(O)CCC(O)CC(=O)OC(CCCC(C)C)CCC(CC(O)=O)OC(=O)CC(O)CCC(O)CCCC(C)C

InChI Identifier

InChI=1S/C36H68O10/c1-25(2)10-7-13-28(37)16-18-30(39)22-35(43)45-32(15-9-12-27(5)6)20-21-33(24-34(41)42)46-36(44)23-31(40)19-17-29(38)14-8-11-26(3)4/h25-33,37-40H,7-24H2,1-6H3,(H,41,42)

InChI Key

XSRYVXMFZUWXFT-UHFFFAOYSA-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
Lafuentea rotundifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-(3-hydroxyalkanoyloxy)alkanoic acids. These are organic compounds containing a 3-hydroxyalkanoic acid linked to another 3-hydroxyalkanoic acid through the hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

3-(3-hydroxyalkanoyloxy)alkanoic acids

Alternative Parents

Substituents

3-(3-hydroxyalkanoyloxy)alkanoic acid
Fatty alcohol
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Hydroxy acid
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	4.22	ALOGPS
logP	6.44	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	178.45 m³·mol⁻¹	ChemAxon
Polarizability	79.09 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

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

162993404

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,6-bis[(3,6-dihydroxy-10-methylundecanoyl)oxy]-10-methylundecanoic acid (NP0153874)

MOL for NP0153874 (3,6-bis[(3,6-dihydroxy-10-methylundecanoyl)oxy]-10-methylundecanoic acid)

3D MOL for NP0153874 (3,6-bis[(3,6-dihydroxy-10-methylundecanoyl)oxy]-10-methylundecanoic acid)

3D SDF for NP0153874 (3,6-bis[(3,6-dihydroxy-10-methylundecanoyl)oxy]-10-methylundecanoic acid)

3D-SDF for NP0153874 (3,6-bis[(3,6-dihydroxy-10-methylundecanoyl)oxy]-10-methylundecanoic acid)

PDB for NP0153874 (3,6-bis[(3,6-dihydroxy-10-methylundecanoyl)oxy]-10-methylundecanoic acid)

3D PDB for NP0153874 (3,6-bis[(3,6-dihydroxy-10-methylundecanoyl)oxy]-10-methylundecanoic acid)

SMILES for NP0153874 (3,6-bis[(3,6-dihydroxy-10-methylundecanoyl)oxy]-10-methylundecanoic acid)

INCHI for NP0153874 (3,6-bis[(3,6-dihydroxy-10-methylundecanoyl)oxy]-10-methylundecanoic acid)

Structure for NP0153874 (3,6-bis[(3,6-dihydroxy-10-methylundecanoyl)oxy]-10-methylundecanoic acid)

3D Structure for NP0153874 (3,6-bis[(3,6-dihydroxy-10-methylundecanoyl)oxy]-10-methylundecanoic acid)