NP-MRD: Showing NP-Card for 10-[6-({[1,2-dihydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)ethylidene]amino}(methoxy)methyl)-4-methoxy-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid (NP0330742)

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Record Information

Version

2.0

Created at

2022-09-12 16:23:15 UTC

Updated at

2022-09-12 16:23:16 UTC

NP-MRD ID

NP0330742

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-[6-({[1,2-dihydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)ethylidene]amino}(methoxy)methyl)-4-methoxy-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid

Description

10-[6-({[1,2-Dihydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)ethylidene]amino}(methoxy)methyl)-4-methoxy-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 10-[6-({[1,2-dihydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)ethylidene]amino}(methoxy)methyl)-4-methoxy-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid is found in Trachycladus laevispirulifer. 10-[6-({[1,2-Dihydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)ethylidene]amino}(methoxy)methyl)-4-methoxy-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004181501032D          

 42 43  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6098    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    4.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    3.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    4.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    2.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    2.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704    2.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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  2  0  0  0  0
  5  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 28 42  1  0  0  0  0
 20 42  1  0  0  0  0
M  END


  Mrv1533004181501032D          

 42 43  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6098    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    4.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    3.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    4.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    2.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    2.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704    2.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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  2  0  0  0  0
  5  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 28 42  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330742

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(NC(=O)C(O)C1(CC(=C)C(C)C(C)O1)OC)C1CC(OC)C(C)(C)C(CC(O)CCCC=CC=CC(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H51NO10/c1-19-18-31(40-8,42-21(3)20(19)2)27(36)28(37)32-29(39-7)23-17-24(38-6)30(4,5)25(41-23)16-22(33)14-12-10-9-11-13-15-26(34)35/h9,11,13,15,20-25,27,29,33,36H,1,10,12,14,16-18H2,2-8H3,(H,32,37)(H,34,35)

> <INCHI_KEY>
DOERNKDPZZWHPM-UHFFFAOYSA-N

> <FORMULA>
C31H51NO10

> <MOLECULAR_WEIGHT>
597.746

> <EXACT_MASS>
597.351296846

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.04776671613924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-hydroxy-10-(6-{[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamido](methoxy)methyl}-4-methoxy-3,3-dimethyloxan-2-yl)deca-2,4-dienoic acid

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.973265441999998

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.150477052566247

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615920795023141

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7218026191339337

> <JCHEM_POLAR_SURFACE_AREA>
153.01

> <JCHEM_REFRACTIVITY>
158.1928

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-10-(6-{[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamido](methoxy)methyl}-4-methoxy-3,3-dimethyloxan-2-yl)deca-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.667   3.080   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.861   6.067   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.872   7.247   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.398   8.694   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.355   6.979   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.365   8.159   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.828   5.532   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.312   5.265   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.818   4.353   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.851   4.353   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.841   5.532   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.194   6.067   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.184   4.353   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17   18                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    9                                                       
CONECT   18    9   19                                                       
CONECT   19   18                                                            
CONECT   20    3   21   42                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   42                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   28   20                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Value	Source
10-[6-({[1,2-dihydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)ethylidene]amino}(methoxy)methyl)-4-methoxy-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoate	Generator

Chemical Formula

C₃₁H₅₁NO₁₀

Average Mass

597.7460 Da

Monoisotopic Mass

597.35130 Da

IUPAC Name

9-hydroxy-10-(6-{[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamido](methoxy)methyl}-4-methoxy-3,3-dimethyloxan-2-yl)deca-2,4-dienoic acid

Traditional Name

9-hydroxy-10-(6-{[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamido](methoxy)methyl}-4-methoxy-3,3-dimethyloxan-2-yl)deca-2,4-dienoic acid

CAS Registry Number

Not Available

SMILES

COC(NC(=O)C(O)C1(CC(=C)C(C)C(C)O1)OC)C1CC(OC)C(C)(C)C(CC(O)CCCC=CC=CC(O)=O)O1

InChI Identifier

InChI=1S/C31H51NO10/c1-19-18-31(40-8,42-21(3)20(19)2)27(36)28(37)32-29(39-7)23-17-24(38-6)30(4,5)25(41-23)16-22(33)14-12-10-9-11-13-15-26(34)35/h9,11,13,15,20-25,27,29,33,36H,1,10,12,14,16-18H2,2-8H3,(H,32,37)(H,34,35)

InChI Key

DOERNKDPZZWHPM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trachycladus laevispirulifer	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Ketal
Oxane
Unsaturated fatty acid
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
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	2.83	ALOGPS
logP	2.97	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	153.01 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	158.19 m³·mol⁻¹	ChemAxon
Polarizability	66.05 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

85404098

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-[6-({[1,2-dihydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)ethylidene]amino}(methoxy)methyl)-4-methoxy-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid (NP0330742)

MOL for NP0330742 (10-[6-({[1,2-dihydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)ethylidene]amino}(methoxy)methyl)-4-methoxy-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid)

3D MOL for NP0330742 (10-[6-({[1,2-dihydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)ethylidene]amino}(methoxy)methyl)-4-methoxy-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid)

3D SDF for NP0330742 (10-[6-({[1,2-dihydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)ethylidene]amino}(methoxy)methyl)-4-methoxy-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid)

3D-SDF for NP0330742 (10-[6-({[1,2-dihydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)ethylidene]amino}(methoxy)methyl)-4-methoxy-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid)

PDB for NP0330742 (10-[6-({[1,2-dihydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)ethylidene]amino}(methoxy)methyl)-4-methoxy-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid)

3D PDB for NP0330742 (10-[6-({[1,2-dihydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)ethylidene]amino}(methoxy)methyl)-4-methoxy-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid)

SMILES for NP0330742 (10-[6-({[1,2-dihydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)ethylidene]amino}(methoxy)methyl)-4-methoxy-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid)

INCHI for NP0330742 (10-[6-({[1,2-dihydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)ethylidene]amino}(methoxy)methyl)-4-methoxy-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid)

Structure for NP0330742 (10-[6-({[1,2-dihydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)ethylidene]amino}(methoxy)methyl)-4-methoxy-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid)

3D Structure for NP0330742 (10-[6-({[1,2-dihydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)ethylidene]amino}(methoxy)methyl)-4-methoxy-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid)