NP-MRD: Showing NP-Card for 1-[7-(acetyloxy)-4,5-dihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate (NP0229563)

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Record Information

Version

2.0

Created at

2022-09-06 09:41:04 UTC

Updated at

2022-09-06 09:41:05 UTC

NP-MRD ID

NP0229563

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[7-(acetyloxy)-4,5-dihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate

Description

1-[7-(Acetyloxy)-4,5-dihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. 1-[7-(acetyloxy)-4,5-dihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate is found in Dolabella auricularia. 1-[7-(Acetyloxy)-4,5-dihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251513242D          

 26 26  0  0  0  0            999 V2000
    0.9821   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676   -0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676   -1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -1.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111   -1.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468   -1.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -2.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414   -3.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289   -3.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593   -3.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -4.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138   -2.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215   -2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184   -1.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018   -2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882   -3.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986   -2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -1.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  3  0  0  0  0
 20 26  1  0  0  0  0
  8 26  1  0  0  0  0
M  END

     RDKit          3D

 54 54  0  0  0  0  0  0  0  0999 V2000
   -4.4745    2.8016    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012    3.0419    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250    3.3473    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722    2.4650   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340    1.1648   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493    0.0330   -0.1258 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3427    0.2342   -0.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376   -0.3851    0.2958 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2815    0.6080    0.9350 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4580   -0.1278    1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977    0.8880    2.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    1.4793   -0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    2.8453   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698    3.7502   -1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    3.3776    0.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -1.4195    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -2.8225    0.7029 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0852   -3.6746    1.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566   -3.2590   -0.1907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1503   -3.7423    0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419   -2.2379   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -1.2633   -0.6297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5564   -1.0030   -1.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639   -1.3476   -1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378   -1.1095   -2.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979   -1.9289   -0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958    2.5778    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    4.2737    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311    2.7050   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5814    1.1183   -1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7873    1.1101   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324    0.2366    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938   -0.9020   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    1.2075    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316   -0.5579    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -0.9405    2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865    1.5248    2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    1.5220    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378    0.2900    2.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    3.3209   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588    3.7934   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    4.7579   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -1.3563    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108   -1.3687    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493   -2.8884    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058   -4.6212    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -4.1323   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -3.8018   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197   -1.7365   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254   -2.8440   -1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -1.7743    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1780   -2.0639   -2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857   -0.7499   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792   -0.4156   -3.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  9  8  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  3  0
  6  7  1  0
  7  8  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 10 35  1  0
 10 36  1  0
  9 34  1  1
 14 40  1  0
 14 41  1  0
 14 42  1  0
  8 33  1  6
 16 43  1  0
 16 44  1  0
 17 45  1  6
 18 46  1  0
 19 47  1  6
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  1
 25 52  1  0
 25 53  1  0
 25 54  1  0
  6 32  1  1
  5 30  1  0
  5 31  1  0
  4 29  1  0
  3 28  1  0
  1 27  1  0
M  END


  Mrv1533004251513242D          

 26 26  0  0  0  0            999 V2000
    0.9821   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676   -0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676   -1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -1.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111   -1.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468   -1.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -2.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414   -3.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289   -3.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593   -3.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -4.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138   -2.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215   -2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184   -1.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018   -2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882   -3.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986   -2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -1.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  3  0  0  0  0
 20 26  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229563

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(OC(C)=O)C1CC(O)C(O)CC(OC(C)=O)C(CC=CC#C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O7/c1-5-7-8-9-17-19(25-13(4)21)11-15(23)14(22)10-18(26-17)16(6-2)24-12(3)20/h1,7-8,14-19,22-23H,6,9-11H2,2-4H3

> <INCHI_KEY>
FOQFSEZGXPNQCD-UHFFFAOYSA-N

> <FORMULA>
C19H28O7

> <MOLECULAR_WEIGHT>
368.426

> <EXACT_MASS>
368.183503242

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.87707015669507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[7-(acetyloxy)-4,5-dihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
0.47667943633333354

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.25325576357315

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.815028506846168

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1852015990856613

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
94.1941

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[7-(acetyloxy)-4,5-dihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.833  -0.202   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.500  -0.972   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.500  -2.512   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.833  -3.282   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.167  -2.512   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.501  -3.282   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.167  -0.972   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.834  -3.282   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.633  -4.809   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.571  -6.030   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.801  -7.364   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.097  -6.231   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.496  -7.719   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.319  -5.294   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.520  -3.767   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.008  -3.368   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -7.097  -4.457   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.698  -5.945   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.584  -4.059   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.583  -2.545   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.353  -1.212   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.893  -1.212   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.663   0.122   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.203   0.122   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.743   0.122   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.056  -2.344   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   20    8                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Value	Source
1-[7-(Acetyloxy)-4,5-dihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetic acid	Generator

Chemical Formula

C₁₉H₂₈O₇

Average Mass

368.4260 Da

Monoisotopic Mass

368.18350 Da

IUPAC Name

1-[7-(acetyloxy)-4,5-dihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate

Traditional Name

1-[7-(acetyloxy)-4,5-dihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate

CAS Registry Number

Not Available

SMILES

CCC(OC(C)=O)C1CC(O)C(O)CC(OC(C)=O)C(CC=CC#C)O1

InChI Identifier

InChI=1S/C19H28O7/c1-5-7-8-9-17-19(25-13(4)21)11-15(23)14(22)10-18(26-17)16(6-2)24-12(3)20/h1,7-8,14-19,22-23H,6,9-11H2,2-4H3

InChI Key

FOQFSEZGXPNQCD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dolabella auricularia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
1,2-diol
Carboxylic acid ester
Secondary alcohol
Acetylide
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.42	ALOGPS
logP	0.48	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.82	ChemAxon
pKa (Strongest Basic)	-3.2	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	8	ChemAxon
Refractivity	94.19 m³·mol⁻¹	ChemAxon
Polarizability	38.88 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

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

74052375

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[7-(acetyloxy)-4,5-dihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate (NP0229563)

MOL for NP0229563 (1-[7-(acetyloxy)-4,5-dihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate)

3D MOL for NP0229563 (1-[7-(acetyloxy)-4,5-dihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate)

3D SDF for NP0229563 (1-[7-(acetyloxy)-4,5-dihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate)

3D-SDF for NP0229563 (1-[7-(acetyloxy)-4,5-dihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate)

PDB for NP0229563 (1-[7-(acetyloxy)-4,5-dihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate)

3D PDB for NP0229563 (1-[7-(acetyloxy)-4,5-dihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate)

SMILES for NP0229563 (1-[7-(acetyloxy)-4,5-dihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate)

INCHI for NP0229563 (1-[7-(acetyloxy)-4,5-dihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate)

Structure for NP0229563 (1-[7-(acetyloxy)-4,5-dihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate)

3D Structure for NP0229563 (1-[7-(acetyloxy)-4,5-dihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate)