NP-MRD: Showing NP-Card for Dendryphiellin B (NP0061824)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 06:32:06 UTC

Updated at

2022-04-28 06:32:06 UTC

NP-MRD ID

NP0061824

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dendryphiellin B

Description

(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,6,7,8,8a-hexahydronaphthalen-2-yl (2E,4E,6R)-6-hydroxy-6-methylocta-2,4-dienoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Dendryphiellin B is found in Dendryphiella salina. Based on a literature review very few articles have been published on (1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,6,7,8,8a-hexahydronaphthalen-2-yl (2E,4E,6R)-6-hydroxy-6-methylocta-2,4-dienoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208322D          

 26 27  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  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
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
   -0.7145   -0.4125    0.0000 O   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
   -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  2  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -2.3645    0.0000 O   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
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  1  0  0  0
 19 23  1  1  0  0  0
 10 24  1  1  0  0  0
  9 25  1  1  0  0  0
  7 26  1  6  0  0  0
M  END

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
    4.6584    1.1937    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548    0.2347    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703   -1.2044    0.6231 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5020   -1.6510    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -2.0741    1.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333   -1.2991   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -1.7554   -1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -1.7801   -2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -1.8022   -3.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680   -1.4421   -2.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016   -1.4931   -3.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -1.0699   -1.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -0.7401   -0.7510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6294   -1.6254    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -1.2941    1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403   -0.0981    1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640    0.0499    2.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9693    1.3148    2.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4548    1.8127    3.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0851    1.9532    0.7916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3330    1.6967    0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922    1.5331   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381    1.0555    0.6158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3247    2.2443    1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263    0.7206   -0.2929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2463    1.0181    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841    0.6836   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    1.6625    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    1.9471   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305    0.2000    1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805    0.5206    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -2.7368   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7469   -1.1367   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3135   -1.4229    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -1.5260    2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -0.9733   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -2.0492   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -2.7627   -3.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207   -2.0122   -4.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -0.8390   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370   -2.5421    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -1.9122    2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5953   -0.7392    2.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578    3.0722    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0101    1.7779    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3499    0.6193   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056    2.3599   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    1.9240    2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729    2.8926    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    2.8894    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.3651   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    2.1076    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    0.5645    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    0.5681   -0.5637 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
  3  5  1  1
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 25 13  1  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 13 40  1  6
 14 41  1  0
 15 42  1  0
 17 43  1  0
 20 44  1  1
 21 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  6
 26 52  1  0
 26 53  1  0
 26 54  1  0
M  END


  Mrv1652304282208322D          

 26 27  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  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
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
   -0.7145   -0.4125    0.0000 O   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
   -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  2  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -2.3645    0.0000 O   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
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  1  0  0  0
 19 23  1  1  0  0  0
 10 24  1  1  0  0  0
  9 25  1  1  0  0  0
  7 26  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0061824

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@](C)(O)\C=C\C=C\C(=O)O[C@H]1C=CC2=CC(=O)[C@H](O)C[C@]2(C)[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O5/c1-5-20(3,25)11-7-6-8-19(24)26-18-10-9-15-12-16(22)17(23)13-21(15,4)14(18)2/h6-12,14,17-18,23,25H,5,13H2,1-4H3/b8-6+,11-7+/t14-,17+,18-,20+,21+/m0/s1

> <INCHI_KEY>
XTOGUVJTYSNIJK-RHEXJIIHSA-N

> <FORMULA>
C21H28O5

> <MOLECULAR_WEIGHT>
360.45

> <EXACT_MASS>
360.193674002

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.85078496355741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,6,7,8,8a-hexahydronaphthalen-2-yl (2E,4E,6R)-6-hydroxy-6-methylocta-2,4-dienoate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.926536201666666

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.459228125255333

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.381548042795668

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2857115819138798

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
103.78909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl (2E,4E,6R)-6-hydroxy-6-methylocta-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.772  -1.746   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.232  -4.414   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8    3   10   25                                             
CONECT   10    9   11   24                                                  
CONECT   11   10    1   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22   23                                             
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19                                                            
CONECT   23   19                                                            
CONECT   24   10                                                            
CONECT   25    9                                                            
CONECT   26    7                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,7R,8AR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,6,7,8,8a-hexahydronaphthalen-2-yl (2E,4E,6R)-6-hydroxy-6-methylocta-2,4-dienoic acid	Generator

Chemical Formula

C₂₁H₂₈O₅

Average Mass

360.4500 Da

Monoisotopic Mass

360.19367 Da

IUPAC Name

(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,6,7,8,8a-hexahydronaphthalen-2-yl (2E,4E,6R)-6-hydroxy-6-methylocta-2,4-dienoate

Traditional Name

(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl (2E,4E,6R)-6-hydroxy-6-methylocta-2,4-dienoate

CAS Registry Number

Not Available

SMILES

CC[C@@](C)(O)\C=C\C=C\C(=O)O[C@H]1C=CC2=CC(=O)[C@H](O)C[C@]2(C)[C@H]1C

InChI Identifier

InChI=1S/C21H28O5/c1-5-20(3,25)11-7-6-8-19(24)26-18-10-9-15-12-16(22)17(23)13-21(15,4)14(18)2/h6-12,14,17-18,23,25H,5,13H2,1-4H3/b8-6+,11-7+/t14-,17+,18-,20+,21+/m0/s1

InChI Key

XTOGUVJTYSNIJK-RHEXJIIHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Dendryphiella salina	-	KNApSAcK

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Cyclohexenone
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Ketone
Secondary alcohol
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	3.04	ALOGPS
logP	2.93	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.38	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	103.79 m³·mol⁻¹	ChemAxon
Polarizability	39.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

14335778

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Dendryphiellin B (NP0061824)

MOL for NP0061824 (Dendryphiellin B)

3D MOL for NP0061824 (Dendryphiellin B)

3D SDF for NP0061824 (Dendryphiellin B)

3D-SDF for NP0061824 (Dendryphiellin B)

PDB for NP0061824 (Dendryphiellin B)

3D PDB for NP0061824 (Dendryphiellin B)

SMILES for NP0061824 (Dendryphiellin B)

INCHI for NP0061824 (Dendryphiellin B)

Structure for NP0061824 (Dendryphiellin B)

3D Structure for NP0061824 (Dendryphiellin B)