NP-MRD: Showing NP-Card for Allantopyrone A (NP0009043)

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Record Information

Version

2.0

Created at

2020-12-09 06:30:24 UTC

Updated at

2021-07-15 17:02:09 UTC

NP-MRD ID

NP0009043

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Allantopyrone A

Provided By

NPAtlas

Description

Allantopyrone A belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Allantopyrone A is found in Allantophomopsis and Allantophomopsis lycopodina. Allantopyrone A was first documented in 2010 (PMID: 20224600). Based on a literature review very few articles have been published on Allantopyrone A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106323D          

 44 44  0  0  0  0            999 V2000
   -5.7682    0.8719   -2.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186    1.7008   -1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755    1.4306   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539    2.1860    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    1.9512    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    0.9171    1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    0.8231    2.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -0.0064    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -0.9781    0.4468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1945   -0.4722    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -1.4026    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -2.7241    0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -3.6623   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.9785    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502   -2.0721    0.4316 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4572   -1.8564    0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    0.3111   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788    0.9124   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    0.4404   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    1.2883   -1.0076 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8915    2.5319   -0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    1.1542   -0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    0.8209    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117    1.7115   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4238   -0.1824   -2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8455    0.7581   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    1.2717   -3.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773    2.5105   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    0.6177   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3673    3.0267    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    2.5876    2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -1.6930   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -1.5914    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -4.5052   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -4.0805   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   -3.2131   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345   -2.5504    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -2.9141   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960   -1.9295    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127    1.9515    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -0.4895   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289    1.4413   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    0.7993   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    3.2860   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 10  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END

     RDKit          3D

 44 44  0  0  0  0  0  0  0  0999 V2000
   -5.7682    0.8719   -2.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186    1.7008   -1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755    1.4306   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539    2.1860    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    1.9512    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    0.9171    1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    0.8231    2.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -0.0064    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -0.9781    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945   -0.4722    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -1.4026    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -2.7241    0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -3.6623   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.9785    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502   -2.0721    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -1.8564    0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    0.3111   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788    0.9124   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    0.4404   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    1.2883   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8915    2.5319   -0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    1.1542   -0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    0.8209    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117    1.7115   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4238   -0.1824   -2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8455    0.7581   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    1.2717   -3.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773    2.5105   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    0.6177   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3673    3.0267    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    2.5876    2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -1.6930   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -1.5914    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -4.5052   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -4.0805   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   -3.2131   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345   -2.5504    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -2.9141   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960   -1.9295    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127    1.9515    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -0.4895   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289    1.4413   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    0.7993   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    3.2860   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
  9 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
M  END


  Mrv1652306242106323D          

 44 44  0  0  0  0            999 V2000
   -5.7682    0.8719   -2.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186    1.7008   -1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755    1.4306   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539    2.1860    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    1.9512    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    0.9171    1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    0.8231    2.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -0.0064    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -0.9781    0.4468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1945   -0.4722    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -1.4026    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -2.7241    0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -3.6623   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.9785    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502   -2.0721    0.4316 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4572   -1.8564    0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    0.3111   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788    0.9124   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    0.4404   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    1.2883   -1.0076 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8915    2.5319   -0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    1.1542   -0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    0.8209    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117    1.7115   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4238   -0.1824   -2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8455    0.7581   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    1.2717   -3.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773    2.5105   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    0.6177   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3673    3.0267    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    2.5876    2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -1.6930   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -1.5914    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -4.5052   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -4.0805   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   -3.2131   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345   -2.5504    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -2.9141   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960   -1.9295    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127    1.9515    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -0.4895   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289    1.4413   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    0.7993   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    3.2860   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 10  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009043

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(\[H])=C(/[H])C1=C(C(OC([H])([H])[H])=C(C(=O)O1)C([H])([H])OC(=O)C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O7/c1-3-4-5-8-15(20)23-11-13-16(22-2)12(10-19)14(7-6-9-18)24-17(13)21/h3-8,18-19H,9-11H2,1-2H3/b4-3+,7-6+,8-5-

> <INCHI_KEY>
UOMAGVHZSLPVJJ-RLBCQOATSA-N

> <FORMULA>
C17H20O7

> <MOLECULAR_WEIGHT>
336.34

> <EXACT_MASS>
336.120902984

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.89810824113141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5-(hydroxymethyl)-6-[(1E)-3-hydroxyprop-1-en-1-yl]-4-methoxy-2-oxo-2H-pyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoate

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
0.5641866120000009

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.68634232056564

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.833291794368094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.533916825377866

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
92.4002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(hydroxymethyl)-6-[(1E)-3-hydroxyprop-1-en-1-yl]-4-methoxy-2-oxopyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 44  0  0  0  0  0  0  0  0999 V2000
   -5.7682    0.8719   -2.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186    1.7008   -1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755    1.4306   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539    2.1860    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    1.9512    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    0.9171    1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    0.8231    2.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -0.0064    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -0.9781    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945   -0.4722    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -1.4026    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -2.7241    0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -3.6623   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.9785    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502   -2.0721    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -1.8564    0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    0.3111   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788    0.9124   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    0.4404   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    1.2883   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8915    2.5319   -0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    1.1542   -0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    0.8209    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117    1.7115   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4238   -0.1824   -2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8455    0.7581   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    1.2717   -3.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773    2.5105   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    0.6177   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3673    3.0267    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    2.5876    2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -1.6930   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -1.5914    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -4.5052   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -4.0805   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   -3.2131   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345   -2.5504    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -2.9141   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960   -1.9295    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127    1.9515    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -0.4895   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289    1.4413   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    0.7993   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    3.2860   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
  9 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.768   0.872  -2.660  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.719   1.701  -1.449  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.776   1.431  -0.536  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.654   2.186   0.671  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.751   1.951   1.576  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.774   0.917   1.480  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.953   0.823   2.471  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.559  -0.006   0.493  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.574  -0.978   0.447  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.195  -0.472   0.307  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.832  -1.403   0.371  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.523  -2.724   0.611  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.249  -3.662  -0.409  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.175  -0.979   0.190  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.150  -2.072   0.432  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.457  -1.856   0.403  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.482   0.311  -0.052  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.779   0.912  -0.299  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.820   0.440  -0.903  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.057   1.288  -1.008  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.891   2.532  -0.402  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.426   1.154  -0.097  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.189   0.821   0.064  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.712   1.712  -0.010  0.00  0.00           O+0
HETATM   25  H   UNK     0      -5.424  -0.182  -2.470  0.00  0.00           H+0
HETATM   26  H   UNK     0      -6.846   0.758  -2.978  0.00  0.00           H+0
HETATM   27  H   UNK     0      -5.236   1.272  -3.524  0.00  0.00           H+0
HETATM   28  H   UNK     0      -6.377   2.510  -1.230  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.117   0.618  -0.759  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.367   3.027   0.859  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.722   2.588   2.495  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.806  -1.693  -0.392  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.692  -1.591   1.382  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.956  -4.505  -0.432  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.760  -4.080  -0.184  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.181  -3.213  -1.410  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.834  -2.550   1.418  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.880  -2.914  -0.303  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.896  -1.930   1.291  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.913   1.952   0.108  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.828  -0.490  -1.397  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.329   1.441  -2.066  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.912   0.799  -0.466  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.020   3.286  -1.028  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3   28                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6   31                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   32   33                                             
CONECT   10    9   11   23                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12   34   35   36                                             
CONECT   14   11   15   17                                                  
CONECT   15   14   16   37   38                                             
CONECT   16   15   39                                                       
CONECT   17   14   18   22                                                  
CONECT   18   17   19   40                                                  
CONECT   19   18   20   41                                                  
CONECT   20   19   21   42   43                                             
CONECT   21   20   44                                                       
CONECT   22   17   23                                                       
CONECT   23   22   24   10                                                  
CONECT   24   23                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   88    0
END

RDKit          3D

44 44  0  0  0  0  0  0  0  0999 V2000
   -5.7682    0.8719   -2.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186    1.7008   -1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755    1.4306   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539    2.1860    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    1.9512    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    0.9171    1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    0.8231    2.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -0.0064    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -0.9781    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945   -0.4722    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -1.4026    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -2.7241    0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -3.6623   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.9785    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502   -2.0721    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -1.8564    0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    0.3111   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788    0.9124   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    0.4404   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    1.2883   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8915    2.5319   -0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    1.1542   -0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    0.8209    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117    1.7115   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4238   -0.1824   -2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8455    0.7581   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    1.2717   -3.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773    2.5105   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    0.6177   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3673    3.0267    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    2.5876    2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -1.6930   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -1.5914    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -4.5052   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -4.0805   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   -3.2131   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345   -2.5504    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -2.9141   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960   -1.9295    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127    1.9515    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -0.4895   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289    1.4413   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    0.7993   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    3.2860   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
  9 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Value	Source
[5-(Hydroxymethyl)-6-[(1E)-3-hydroxyprop-1-en-1-yl]-4-methoxy-2-oxo-2H-pyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoic acid	Generator

Chemical Formula

C₁₇H₂₀O₇

Average Mass

336.3400 Da

Monoisotopic Mass

336.12090 Da

IUPAC Name

[5-(hydroxymethyl)-6-[(1E)-3-hydroxyprop-1-en-1-yl]-4-methoxy-2-oxo-2H-pyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoate

Traditional Name

[5-(hydroxymethyl)-6-[(1E)-3-hydroxyprop-1-en-1-yl]-4-methoxy-2-oxopyran-3-yl]methyl (2Z,4E)-hexa-2,4-dienoate

CAS Registry Number

Not Available

SMILES

COC1=C(COC(=O)\C=C/C=C/C)C(=O)OC(\C=C\CO)=C1CO

InChI Identifier

InChI=1S/C17H20O7/c1-3-4-5-8-15(20)23-11-13-16(22-2)12(10-19)14(7-6-9-18)24-17(13)21/h3-8,18-19H,9-11H2,1-2H3/b4-3+,7-6+,8-5-

InChI Key

UOMAGVHZSLPVJJ-RLBCQOATSA-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
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
Allantophomopsis	NPAtlas	20224600
Allantophomopsis lycopodina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Alkyl aryl ether
Fatty acid ester
Pyranone
Fatty acyl
Heteroaromatic compound
Enoate ester
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Alcohol
Carbonyl group
Aromatic alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	1.75	ALOGPS
logP	0.56	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.83	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	92.4 m³·mol⁻¹	ChemAxon
Polarizability	34.9 Å³	ChemAxon
Number of Rings	1	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

NPAtlas ID

NPA015078

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28287587

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46704283

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shiono Y, Yokoi M, Koseki T, Murayama T, Aburai N, Kimura K: Allantopyrone A, a new alpha-pyrone metabolite with potent cytotoxicity from an endophytic fungus, Allantophomopsis lycopodina KS-97. J Antibiot (Tokyo). 2010 May;63(5):251-3. doi: 10.1038/ja.2010.18. Epub 2010 Mar 12. [PubMed:20224600 ]

Showing NP-Card for Allantopyrone A (NP0009043)

MOL for NP0009043 (Allantopyrone A)

3D MOL for NP0009043 (Allantopyrone A)

3D SDF for NP0009043 (Allantopyrone A)

3D-SDF for NP0009043 (Allantopyrone A)

PDB for NP0009043 (Allantopyrone A)

3D PDB for NP0009043 (Allantopyrone A)

SMILES for NP0009043 (Allantopyrone A)

INCHI for NP0009043 (Allantopyrone A)

Structure for NP0009043 (Allantopyrone A)

3D Structure for NP0009043 (Allantopyrone A)