NP-MRD: Showing NP-Card for monocerin (NP0037899)

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Record Information

Version

2.0

Created at

2021-06-20 20:43:06 UTC

Updated at

2021-06-30 00:10:23 UTC

NP-MRD ID

NP0037899

Secondary Accession Numbers

None

Natural Product Identification

Common Name

monocerin

Provided By

JEOL Database JEOL Logo

Description

(2R,4S,6R)-10-hydroxy-11,12-dimethoxy-4-propyl-3,7-dioxatricyclo[7.4.0.0²,⁶]Trideca-1(13),9,11-trien-8-one belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. monocerin is found in Apis cerana, Exserohilum holmii, Exserohilum rostratum, Exserohilum turcicum and Microdochium bolleyi. monocerin was first documented in 2008 (Sappapan, R, J. C., et al.). Based on a literature review very few articles have been published on (2R,4S,6R)-10-hydroxy-11,12-dimethoxy-4-propyl-3,7-dioxatricyclo[7.4.0.0²,⁶]Trideca-1(13),9,11-trien-8-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122433D          

 42 44  0  0  0  0            999 V2000
    1.3394    0.8266    3.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585    1.3263    2.7312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3100    1.8141    1.3023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9631    2.3433    0.6445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7262    2.8634   -0.7654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0728    2.6098   -1.4049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0382    2.6513   -2.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    1.5731   -3.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020    1.6623   -4.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    0.2595   -2.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497    0.1124   -1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -1.1476   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -2.2516   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -3.5051   -1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -3.6307    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -2.0969   -2.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -3.1659   -3.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -3.8557   -4.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892   -0.8513   -3.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -0.7767   -4.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947    1.2896   -0.7888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9454    1.2921    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    0.4842    4.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.6217    3.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -0.0116    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791    0.5156    2.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    2.1421    3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    0.9760    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    2.6018    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    3.1339    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    2.3086   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    3.9189   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666    3.3938   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -1.2333    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -4.6566    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -2.9575    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -3.4651    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -4.7140   -4.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -4.2341   -3.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -3.2201   -5.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    0.1314   -5.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    1.1996   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 21 22  1  0  0  0  0
 22  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 12 11  2  0  0  0  0
  8  9  2  0  0  0  0
 16 13  2  0  0  0  0
 19 20  1  0  0  0  0
 10  8  1  0  0  0  0
 16 17  1  0  0  0  0
 11 21  1  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
  6 21  1  0  0  0  0
 21 42  1  1  0  0  0
 10 19  2  0  0  0  0
  6 33  1  1  0  0  0
 19 16  1  0  0  0  0
  4  3  1  0  0  0  0
 10 11  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 12 34  1  0  0  0  0
  4 30  1  1  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 20 41  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.3394    0.8266    3.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585    1.3263    2.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    1.8141    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631    2.3433    0.6445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7262    2.8634   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728    2.6098   -1.4049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0382    2.6513   -2.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    1.5731   -3.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020    1.6623   -4.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    0.2595   -2.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497    0.1124   -1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -1.1476   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -2.2516   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -3.5051   -1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -3.6307    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -2.0969   -2.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -3.1659   -3.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -3.8557   -4.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892   -0.8513   -3.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -0.7767   -4.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947    1.2896   -0.7888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9454    1.2921    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    0.4842    4.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.6217    3.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -0.0116    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791    0.5156    2.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    2.1421    3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    0.9760    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    2.6018    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    3.1339    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    2.3086   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    3.9189   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666    3.3938   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -1.2333    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -4.6566    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -2.9575    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -3.4651    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -4.7140   -4.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -4.2341   -3.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -3.2201   -5.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    0.1314   -5.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    1.1996   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 21 22  1  0
 22  4  1  0
  4  5  1  0
  5  6  1  0
 12 11  2  0
  8  9  2  0
 16 13  2  0
 19 20  1  0
 10  8  1  0
 16 17  1  0
 11 21  1  0
 13 14  1  0
  6  7  1  0
 17 18  1  0
  7  8  1  0
 14 15  1  0
  6 21  1  0
 21 42  1  1
 10 19  2  0
  6 33  1  1
 19 16  1  0
  4  3  1  0
 10 11  1  0
  3  2  1  0
  2  1  1  0
 12 34  1  0
  4 30  1  1
  5 31  1  0
  5 32  1  0
 20 41  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
  3 28  1  0
  3 29  1  0
  2 26  1  0
  2 27  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
M  END


  Mrv1652306202122433D          

 42 44  0  0  0  0            999 V2000
    1.3394    0.8266    3.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585    1.3263    2.7312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3100    1.8141    1.3023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9631    2.3433    0.6445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7262    2.8634   -0.7654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0728    2.6098   -1.4049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0382    2.6513   -2.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    1.5731   -3.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020    1.6623   -4.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    0.2595   -2.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497    0.1124   -1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -1.1476   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -2.2516   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -3.5051   -1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -3.6307    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -2.0969   -2.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -3.1659   -3.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -3.8557   -4.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892   -0.8513   -3.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -0.7767   -4.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947    1.2896   -0.7888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9454    1.2921    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    0.4842    4.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.6217    3.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -0.0116    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791    0.5156    2.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    2.1421    3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    0.9760    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    2.6018    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    3.1339    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    2.3086   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    3.9189   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666    3.3938   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -1.2333    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -4.6566    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -2.9575    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -3.4651    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -4.7140   -4.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -4.2341   -3.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -3.2201   -5.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    0.1314   -5.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    1.1996   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 21 22  1  0  0  0  0
 22  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 12 11  2  0  0  0  0
  8  9  2  0  0  0  0
 16 13  2  0  0  0  0
 19 20  1  0  0  0  0
 10  8  1  0  0  0  0
 16 17  1  0  0  0  0
 11 21  1  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
  6 21  1  0  0  0  0
 21 42  1  1  0  0  0
 10 19  2  0  0  0  0
  6 33  1  1  0  0  0
 19 16  1  0  0  0  0
  4  3  1  0  0  0  0
 10 11  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 12 34  1  0  0  0  0
  4 30  1  1  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 20 41  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037899

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)O[C@]3([H])C([H])([H])[C@@]([H])(O[C@]3([H])C2=C([H])C(OC([H])([H])[H])=C1OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O6/c1-4-5-8-6-11-14(21-8)9-7-10(19-2)15(20-3)13(17)12(9)16(18)22-11/h7-8,11,14,17H,4-6H2,1-3H3/t8-,11+,14+/m0/s1

> <INCHI_KEY>
VAYQNUBOZLPGDH-OLXJLDBKSA-N

> <FORMULA>
C16H20O6

> <MOLECULAR_WEIGHT>
308.33

> <EXACT_MASS>
308.125988364

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.629222729311525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S,6R)-10-hydroxy-11,12-dimethoxy-4-propyl-3,7-dioxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-8-one

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.903701740333333

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.098873993575529

> <JCHEM_PKA_STRONGEST_BASIC>
-3.206718553683096

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
78.36930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,6R)-10-hydroxy-11,12-dimethoxy-4-propyl-3,7-dioxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.3394    0.8266    3.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585    1.3263    2.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    1.8141    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631    2.3433    0.6445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7262    2.8634   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728    2.6098   -1.4049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0382    2.6513   -2.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    1.5731   -3.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020    1.6623   -4.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    0.2595   -2.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497    0.1124   -1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -1.1476   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -2.2516   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -3.5051   -1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -3.6307    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -2.0969   -2.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -3.1659   -3.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -3.8557   -4.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892   -0.8513   -3.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -0.7767   -4.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947    1.2896   -0.7888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9454    1.2921    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    0.4842    4.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.6217    3.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -0.0116    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791    0.5156    2.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    2.1421    3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    0.9760    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    2.6018    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    3.1339    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    2.3086   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    3.9189   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666    3.3938   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -1.2333    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -4.6566    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -2.9575    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -3.4651    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -4.7140   -4.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -4.2341   -3.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -3.2201   -5.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    0.1314   -5.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    1.1996   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 21 22  1  0
 22  4  1  0
  4  5  1  0
  5  6  1  0
 12 11  2  0
  8  9  2  0
 16 13  2  0
 19 20  1  0
 10  8  1  0
 16 17  1  0
 11 21  1  0
 13 14  1  0
  6  7  1  0
 17 18  1  0
  7  8  1  0
 14 15  1  0
  6 21  1  0
 21 42  1  1
 10 19  2  0
  6 33  1  1
 19 16  1  0
  4  3  1  0
 10 11  1  0
  3  2  1  0
  2  1  1  0
 12 34  1  0
  4 30  1  1
  5 31  1  0
  5 32  1  0
 20 41  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
  3 28  1  0
  3 29  1  0
  2 26  1  0
  2 27  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.339   0.827   3.381  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.059   1.326   2.731  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.310   1.814   1.302  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.963   2.343   0.645  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.726   2.863  -0.765  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.073   2.610  -1.405  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.038   2.651  -2.830  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.696   1.573  -3.573  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.502   1.662  -4.780  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.573   0.260  -2.893  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.950   0.112  -1.551  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.843  -1.148  -0.929  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.342  -2.252  -1.621  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.193  -3.505  -1.089  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.306  -3.631   0.322  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.983  -2.097  -2.968  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.447  -3.166  -3.649  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.474  -3.856  -4.359  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.089  -0.851  -3.603  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.710  -0.777  -4.923  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.495   1.290  -0.789  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.945   1.292   0.542  0.00  0.00           O+0
HETATM   23  H   UNK     0       1.139   0.484   4.401  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.090   1.622   3.431  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.763  -0.012   2.818  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.679   0.516   2.730  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.356   2.142   3.335  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.705   0.976   0.714  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.073   2.602   1.310  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.406   3.134   1.262  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.066   2.309  -1.282  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.437   3.919  -0.784  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.767   3.394  -1.075  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.154  -1.233   0.109  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.035  -4.657   0.589  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.615  -2.958   0.840  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.339  -3.465   0.647  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.016  -4.714  -4.860  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.244  -4.234  -3.679  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.927  -3.220  -5.128  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.877   0.131  -5.258  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.585   1.200  -0.733  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    3    1   26   27                                             
CONECT    3    4    2   28   29                                             
CONECT    4   22    5    3   30                                             
CONECT    5    4    6   31   32                                             
CONECT    6    5    7   21   33                                             
CONECT    7    6    8                                                       
CONECT    8    9   10    7                                                  
CONECT    9    8                                                            
CONECT   10    8   19   11                                                  
CONECT   11   12   21   10                                                  
CONECT   12   13   11   34                                                  
CONECT   13   12   16   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   35   36   37                                             
CONECT   16   13   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   38   39   40                                             
CONECT   19   20   10   16                                                  
CONECT   20   19   41                                                       
CONECT   21   22   11    6   42                                             
CONECT   22   21    4                                                       
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34   12                                                            
CONECT   35   15                                                            
CONECT   36   15                                                            
CONECT   37   15                                                            
CONECT   38   18                                                            
CONECT   39   18                                                            
CONECT   40   18                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

RDKit          3D

42 44  0  0  0  0  0  0  0  0999 V2000
    1.3394    0.8266    3.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585    1.3263    2.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    1.8141    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631    2.3433    0.6445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7262    2.8634   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728    2.6098   -1.4049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0382    2.6513   -2.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    1.5731   -3.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020    1.6623   -4.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    0.2595   -2.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497    0.1124   -1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -1.1476   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -2.2516   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -3.5051   -1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -3.6307    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -2.0969   -2.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -3.1659   -3.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -3.8557   -4.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892   -0.8513   -3.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -0.7767   -4.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947    1.2896   -0.7888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9454    1.2921    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    0.4842    4.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.6217    3.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -0.0116    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791    0.5156    2.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    2.1421    3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    0.9760    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    2.6018    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    3.1339    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    2.3086   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    3.9189   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666    3.3938   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -1.2333    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -4.6566    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -2.9575    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -3.4651    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -4.7140   -4.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -4.2341   -3.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -3.2201   -5.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    0.1314   -5.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    1.1996   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 21 22  1  0
 22  4  1  0
  4  5  1  0
  5  6  1  0
 12 11  2  0
  8  9  2  0
 16 13  2  0
 19 20  1  0
 10  8  1  0
 16 17  1  0
 11 21  1  0
 13 14  1  0
  6  7  1  0
 17 18  1  0
  7  8  1  0
 14 15  1  0
  6 21  1  0
 21 42  1  1
 10 19  2  0
  6 33  1  1
 19 16  1  0
  4  3  1  0
 10 11  1  0
  3  2  1  0
  2  1  1  0
 12 34  1  0
  4 30  1  1
  5 31  1  0
  5 32  1  0
 20 41  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
  3 28  1  0
  3 29  1  0
  2 26  1  0
  2 27  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₆H₂₀O₆

Average Mass

308.3300 Da

Monoisotopic Mass

308.12599 Da

IUPAC Name

(2R,4S,6R)-10-hydroxy-11,12-dimethoxy-4-propyl-3,7-dioxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-8-one

Traditional Name

(2R,4S,6R)-10-hydroxy-11,12-dimethoxy-4-propyl-3,7-dioxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-8-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=O)O[C@]3([H])C([H])([H])[C@@]([H])(O[C@]3([H])C2=C([H])C(OC([H])([H])[H])=C1OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C16H20O6/c1-4-5-8-6-11-14(21-8)9-7-10(19-2)15(20-3)13(17)12(9)16(18)22-11/h7-8,11,14,17H,4-6H2,1-3H3/t8-,11+,14+/m0/s1

InChI Key

VAYQNUBOZLPGDH-OLXJLDBKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Apis cerana	LOTUS Database	35616633
Exserohilum holmii	LOTUS Database	35616633
Exserohilum rostratum	JEOL database	Sappapan, R, J. C., et al, J. Nat. Prod., 71, 2080 (2008)
Exserohilum turcicum	-	KNApSAcK
Microdochium bolleyi	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Fusarium larvarum	KNApSAcK Database	22123792
Helminthosporium monoceras	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

2-benzopyrans

Direct Parent

2-benzopyrans

Alternative Parents

Substituents

2-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monosaccharide
Vinylogous acid
Tetrahydrofuran
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydroxybenzoic acid (CHEBI:70148 )

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	2.36	ALOGPS
logP	2.9	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	10.1	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	78.37 m³·mol⁻¹	ChemAxon
Polarizability	31.63 Å³	ChemAxon
Number of Rings	3	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

C00003006

Chemspider ID

83301

KEGG Compound ID

C09953

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sappapan, R, J. C., et al. (2008). Sappapan, R, J. C., et al, J. Nat. Prod., 71, 2080 (2008). J. Nat. Prod..

Showing NP-Card for monocerin (NP0037899)

MOL for NP0037899 (monocerin)

3D MOL for NP0037899 (monocerin)

3D SDF for NP0037899 (monocerin)

3D-SDF for NP0037899 (monocerin)

PDB for NP0037899 (monocerin)

3D PDB for NP0037899 (monocerin)

SMILES for NP0037899 (monocerin)

INCHI for NP0037899 (monocerin)

Structure for NP0037899 (monocerin)

3D Structure for NP0037899 (monocerin)