NP-MRD: Showing NP-Card for Vibralactone J (NP0010634)

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Record Information

Version

1.0

Created at

2021-01-05 20:05:17 UTC

Updated at

2021-07-15 17:06:39 UTC

NP-MRD ID

NP0010634

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vibralactone J

Provided By

NPAtlas

Description

Vibralactone J belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Vibralactone J is found in Boreostereum vibrans. It was first documented in 2012 (PMID: 22296151). Based on a literature review very few articles have been published on Vibralactone J.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107393D          

 32 32  0  0  0  0            999 V2000
   -4.4158    0.2466   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -0.1747    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -1.2010    1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481    0.3439   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -0.0885    0.3353 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2479   -0.7013   -0.7439 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5906   -1.1576   -0.3134 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5406   -0.1795    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853    1.1079    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468    1.6309    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    2.8297    1.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525    0.5506    1.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -0.6148    0.6965 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3634    0.1898   -1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    1.3272   -2.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -0.2891   -3.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545    1.1576    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1682   -0.5596   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921    0.5438   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -0.7160    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -2.1214    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090   -1.4837    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713    1.0789   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    0.7238    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367   -0.8990    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -1.5876   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -1.7312   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -2.0071    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    1.8016    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -1.1793   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -1.2649    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -0.7111   -3.0412 H   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
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13  8  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  6  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  9 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END

     RDKit          3D

 32 32  0  0  0  0  0  0  0  0999 V2000
   -4.4158    0.2466   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -0.1747    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -1.2010    1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481    0.3439   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -0.0885    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -0.7013   -0.7439 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5906   -1.1576   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -0.1795    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853    1.1079    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468    1.6309    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    2.8297    1.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525    0.5506    1.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -0.6148    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    0.1898   -1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    1.3272   -2.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -0.2891   -3.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545    1.1576    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1682   -0.5596   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921    0.5438   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -0.7160    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -2.1214    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090   -1.4837    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713    1.0789   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    0.7238    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367   -0.8990    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -1.5876   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -1.7312   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -2.0071    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    1.8016    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -1.1793   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -1.2649    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -0.7111   -3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 13  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  6
  7 27  1  0
  7 28  1  0
  9 29  1  0
 13 30  1  0
 13 31  1  0
 16 32  1  0
M  END


  Mrv1652306242107393D          

 32 32  0  0  0  0            999 V2000
   -4.4158    0.2466   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -0.1747    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -1.2010    1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481    0.3439   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -0.0885    0.3353 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2479   -0.7013   -0.7439 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5906   -1.1576   -0.3134 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5406   -0.1795    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853    1.1079    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468    1.6309    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    2.8297    1.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525    0.5506    1.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -0.6148    0.6965 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3634    0.1898   -1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    1.3272   -2.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -0.2891   -3.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545    1.1576    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1682   -0.5596   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921    0.5438   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -0.7160    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -2.1214    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090   -1.4837    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713    1.0789   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    0.7238    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367   -0.8990    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -1.5876   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -1.7312   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -2.0071    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    1.8016    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -1.1793   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -1.2649    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -0.7111   -3.0412 H   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
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13  8  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  6  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  9 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010634

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C(=O)OC1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O4/c1-8(2)3-4-10(12(14)15)5-9-6-11(13)16-7-9/h3,6,10H,4-5,7H2,1-2H3,(H,14,15)/t10-/m1/s1

> <INCHI_KEY>
XXPVXRYPOYQVHN-UHFFFAOYSA-N

> <FORMULA>
C12H16O4

> <MOLECULAR_WEIGHT>
224.256

> <EXACT_MASS>
224.104858995

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.507152311898597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-5-methyl-2-[(5-oxo-2,5-dihydrofuran-3-yl)methyl]hex-4-enoic acid

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.107004313666666

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.445598908741909

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4327476731882935

> <JCHEM_PKA_STRONGEST_BASIC>
-6.822737435812109

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
60.172900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 32 32  0  0  0  0  0  0  0  0999 V2000
   -4.4158    0.2466   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -0.1747    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -1.2010    1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481    0.3439   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -0.0885    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -0.7013   -0.7439 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5906   -1.1576   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -0.1795    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853    1.1079    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468    1.6309    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    2.8297    1.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525    0.5506    1.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -0.6148    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    0.1898   -1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    1.3272   -2.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -0.2891   -3.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545    1.1576    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1682   -0.5596   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921    0.5438   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -0.7160    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -2.1214    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090   -1.4837    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713    1.0789   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    0.7238    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367   -0.8990    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -1.5876   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -1.7312   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -2.0071    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    1.8016    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -1.1793   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -1.2649    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -0.7111   -3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 13  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  6
  7 27  1  0
  7 28  1  0
  9 29  1  0
 13 30  1  0
 13 31  1  0
 16 32  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      -4.416   0.247  -0.124  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.079  -0.175   0.354  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.004  -1.201   1.426  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.948   0.344  -0.154  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.601  -0.089   0.335  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.248  -0.701  -0.744  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.591  -1.158  -0.313  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.541  -0.180   0.187  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.485   1.108   0.308  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.747   1.631   0.889  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.032   2.830   1.141  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.553   0.551   1.103  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.895  -0.615   0.697  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.363   0.190  -1.952  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.102   1.327  -2.019  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.040  -0.289  -3.075  0.00  0.00           O+0
HETATM   17  H   UNK     0      -4.755   1.158   0.417  0.00  0.00           H+0
HETATM   18  H   UNK     0      -5.168  -0.560  -0.059  0.00  0.00           H+0
HETATM   19  H   UNK     0      -4.392   0.544  -1.212  0.00  0.00           H+0
HETATM   20  H   UNK     0      -2.470  -0.716   2.295  0.00  0.00           H+0
HETATM   21  H   UNK     0      -2.483  -2.121   1.102  0.00  0.00           H+0
HETATM   22  H   UNK     0      -4.009  -1.484   1.794  0.00  0.00           H+0
HETATM   23  H   UNK     0      -2.071   1.079  -0.918  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.072   0.724   0.831  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.837  -0.899   1.088  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.328  -1.588  -1.118  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.013  -1.731  -1.206  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.423  -2.007   0.424  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.721   1.802   0.049  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.440  -1.179  -0.083  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.696  -1.265   1.580  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.948  -0.711  -3.041  0.00  0.00           H+0
CONECT    1    2   17   18   19                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   20   21   22                                             
CONECT    4    2    5   23                                                  
CONECT    5    4    6   24   25                                             
CONECT    6    5    7   14   26                                             
CONECT    7    6    8   27   28                                             
CONECT    8    7    9   13                                                  
CONECT    9    8   10   29                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    8   30   31                                             
CONECT   14    6   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   32                                                       
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    3                                                            
CONECT   21    3                                                            
CONECT   22    3                                                            
CONECT   23    4                                                            
CONECT   24    5                                                            
CONECT   25    5                                                            
CONECT   26    6                                                            
CONECT   27    7                                                            
CONECT   28    7                                                            
CONECT   29    9                                                            
CONECT   30   13                                                            
CONECT   31   13                                                            
CONECT   32   16                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

RDKit          3D

32 32  0  0  0  0  0  0  0  0999 V2000
   -4.4158    0.2466   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -0.1747    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -1.2010    1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481    0.3439   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -0.0885    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -0.7013   -0.7439 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5906   -1.1576   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -0.1795    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853    1.1079    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468    1.6309    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    2.8297    1.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525    0.5506    1.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -0.6148    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    0.1898   -1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    1.3272   -2.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -0.2891   -3.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545    1.1576    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1682   -0.5596   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921    0.5438   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -0.7160    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -2.1214    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090   -1.4837    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713    1.0789   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    0.7238    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367   -0.8990    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -1.5876   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -1.7312   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -2.0071    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    1.8016    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -1.1793   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -1.2649    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -0.7111   -3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 13  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  6
  7 27  1  0
  7 28  1  0
  9 29  1  0
 13 30  1  0
 13 31  1  0
 16 32  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
5-Methyl-2-[(5-oxo-2,5-dihydrofuran-3-yl)methyl]hex-4-enoate	Generator

Chemical Formula

C₁₂H₁₆O₄

Average Mass

224.2560 Da

Monoisotopic Mass

224.10486 Da

IUPAC Name

(2R)-5-methyl-2-[(5-oxo-2,5-dihydrofuran-3-yl)methyl]hex-4-enoic acid

Traditional Name

(2R)-5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC(CC1=CC(=O)OC1)C(O)=O

InChI Identifier

InChI=1S/C12H16O4/c1-8(2)3-4-10(12(14)15)5-9-6-11(13)16-7-9/h3,6,10H,4-5,7H2,1-2H3,(H,14,15)

InChI Key

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Boreostereum vibrans	NPAtlas	22296151

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Branched fatty acid
Heterocyclic fatty acid
2-furanone
Dicarboxylic acid or derivatives
Unsaturated fatty acid
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.87	ALOGPS
logP	2.11	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.43	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	60.17 m³·mol⁻¹	ChemAxon
Polarizability	23.51 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

NPA005111

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435609

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584520

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang GQ, Wei K, Feng T, Li ZH, Zhang L, Wang QA, Liu JK: Vibralactones G-J from cultures of the basidiomycete Boreostereum vibrans. J Asian Nat Prod Res. 2012;14(2):115-20. doi: 10.1080/10286020.2011.636037. [PubMed:22296151 ]

Showing NP-Card for Vibralactone J (NP0010634)

MOL for NP0010634 (Vibralactone J)

3D MOL for NP0010634 (Vibralactone J)

3D SDF for NP0010634 (Vibralactone J)

3D-SDF for NP0010634 (Vibralactone J)

PDB for NP0010634 (Vibralactone J)

3D PDB for NP0010634 (Vibralactone J)

SMILES for NP0010634 (Vibralactone J)

INCHI for NP0010634 (Vibralactone J)

Structure for NP0010634 (Vibralactone J)

3D Structure for NP0010634 (Vibralactone J)