NP-MRD: Showing NP-Card for (-)-valeranone (NP0030602)

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Record Information

Version

2.0

Created at

2021-06-19 21:54:56 UTC

Updated at

2021-06-29 23:58:41 UTC

NP-MRD ID

NP0030602

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-valeranone

Provided By

JEOL Database JEOL Logo

Description

(-)-Valeranone belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Thus, (-)-valeranone is considered to be an isoprenoid. (-)-valeranone is found in Ligularia kanaitzensis, Stevia tomentosa and Valeriana jatamansi. (-)-valeranone was first documented in 2004 ( Torres-Valencia, J. M., et al.). Based on a literature review very few articles have been published on (-)-valeranone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123543D          

 42 43  0  0  0  0            999 V2000
    1.2587    1.7835   -3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    0.3533   -3.5907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1321   -0.0743   -4.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    0.2037   -2.1878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1127   -1.2725   -1.8214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7115   -1.4377   -0.4244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0252   -0.6386   -0.1925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3806   -0.7815    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -1.3010   -1.0249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4880   -0.5510   -0.9323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3420    0.8915   -1.3748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2074    1.5809   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739    2.7140   -0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    0.8674   -0.6047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9375    1.6359    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    0.9868   -2.0247 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9015    2.1154   -3.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    2.4936   -3.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482    1.8356   -4.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -0.2949   -3.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -1.1083   -4.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -0.0126   -5.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    0.5689   -4.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284    0.6062   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597   -1.7656   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -1.8030   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -1.1334    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -2.5059   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -0.5146    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -1.8167    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2231   -0.1447    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -2.3346   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -1.3686   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341   -1.0502   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736   -0.5904    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    0.9572   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2728    1.4314   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    2.6417    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    1.1306    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335    1.7708    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492    2.0473   -2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304    0.6373   -2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0  0  0  0
  7  6  1  0  0  0  0
 14 16  1  0  0  0  0
 16  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7 14  1  0  0  0  0
 12 13  2  0  0  0  0
  4  2  1  0  0  0  0
 10 11  1  0  0  0  0
  2  1  1  0  0  0  0
 10  9  1  0  0  0  0
  2  3  1  0  0  0  0
 11 12  1  0  0  0  0
  7  8  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
  4 24  1  1  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  2 20  1  1  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 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
M  END

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.2587    1.7835   -3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    0.3533   -3.5907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1321   -0.0743   -4.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    0.2037   -2.1878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1127   -1.2725   -1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115   -1.4377   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -0.6386   -0.1925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3806   -0.7815    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -1.3010   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880   -0.5510   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420    0.8915   -1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    1.5809   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739    2.7140   -0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    0.8674   -0.6047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9375    1.6359    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    0.9868   -2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    2.1154   -3.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    2.4936   -3.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482    1.8356   -4.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -0.2949   -3.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -1.1083   -4.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -0.0126   -5.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    0.5689   -4.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284    0.6062   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597   -1.7656   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -1.8030   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -1.1334    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -2.5059   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -0.5146    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -1.8167    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2231   -0.1447    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -2.3346   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -1.3686   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341   -1.0502   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736   -0.5904    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    0.9572   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2728    1.4314   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    2.6417    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    1.1306    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335    1.7708    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492    2.0473   -2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304    0.6373   -2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
  7  6  1  0
 14 16  1  0
 16  4  1  0
  4  5  1  0
  5  6  1  0
  7 14  1  0
 12 13  2  0
  4  2  1  0
 10 11  1  0
  2  1  1  0
 10  9  1  0
  2  3  1  0
 11 12  1  0
  7  8  1  1
 12 14  1  0
 14 15  1  1
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
  9 32  1  0
  9 33  1  0
 16 41  1  0
 16 42  1  0
  4 24  1  1
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  2 20  1  1
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
M  END


  Mrv1652306192123543D          

 42 43  0  0  0  0            999 V2000
    1.2587    1.7835   -3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    0.3533   -3.5907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1321   -0.0743   -4.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    0.2037   -2.1878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1127   -1.2725   -1.8214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7115   -1.4377   -0.4244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0252   -0.6386   -0.1925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3806   -0.7815    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -1.3010   -1.0249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4880   -0.5510   -0.9323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3420    0.8915   -1.3748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2074    1.5809   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739    2.7140   -0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    0.8674   -0.6047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9375    1.6359    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    0.9868   -2.0247 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9015    2.1154   -3.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    2.4936   -3.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482    1.8356   -4.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -0.2949   -3.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -1.1083   -4.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -0.0126   -5.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    0.5689   -4.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284    0.6062   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597   -1.7656   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -1.8030   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -1.1334    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -2.5059   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -0.5146    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -1.8167    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2231   -0.1447    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -2.3346   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -1.3686   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341   -1.0502   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736   -0.5904    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    0.9572   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2728    1.4314   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    2.6417    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    1.1306    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335    1.7708    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492    2.0473   -2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304    0.6373   -2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0  0  0  0
  7  6  1  0  0  0  0
 14 16  1  0  0  0  0
 16  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7 14  1  0  0  0  0
 12 13  2  0  0  0  0
  4  2  1  0  0  0  0
 10 11  1  0  0  0  0
  2  1  1  0  0  0  0
 10  9  1  0  0  0  0
  2  3  1  0  0  0  0
 11 12  1  0  0  0  0
  7  8  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
  4 24  1  1  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  2 20  1  1  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 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030602

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=O)[C@]2(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3/t12-,14+,15+/m1/s1

> <INCHI_KEY>
HDVXJTYHXDVWQO-SNPRPXQTSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.372

> <EXACT_MASS>
222.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.012424276323248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aS,7R,8aR)-4a,8a-dimethyl-7-(propan-2-yl)-decahydronaphthalen-1-one

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.618279346333333

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4804186061537745

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
67.4446

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-valeranone

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.2587    1.7835   -3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    0.3533   -3.5907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1321   -0.0743   -4.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    0.2037   -2.1878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1127   -1.2725   -1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115   -1.4377   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -0.6386   -0.1925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3806   -0.7815    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -1.3010   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880   -0.5510   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420    0.8915   -1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    1.5809   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739    2.7140   -0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    0.8674   -0.6047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9375    1.6359    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    0.9868   -2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    2.1154   -3.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    2.4936   -3.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482    1.8356   -4.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -0.2949   -3.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -1.1083   -4.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -0.0126   -5.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    0.5689   -4.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284    0.6062   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597   -1.7656   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -1.8030   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -1.1334    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -2.5059   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -0.5146    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -1.8167    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2231   -0.1447    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -2.3346   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -1.3686   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341   -1.0502   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736   -0.5904    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    0.9572   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2728    1.4314   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    2.6417    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    1.1306    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335    1.7708    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492    2.0473   -2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304    0.6373   -2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
  7  6  1  0
 14 16  1  0
 16  4  1  0
  4  5  1  0
  5  6  1  0
  7 14  1  0
 12 13  2  0
  4  2  1  0
 10 11  1  0
  2  1  1  0
 10  9  1  0
  2  3  1  0
 11 12  1  0
  7  8  1  1
 12 14  1  0
 14 15  1  1
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
  9 32  1  0
  9 33  1  0
 16 41  1  0
 16 42  1  0
  4 24  1  1
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  2 20  1  1
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.259   1.784  -3.828  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.760   0.353  -3.591  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.132  -0.074  -4.760  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.103   0.204  -2.188  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.113  -1.272  -1.821  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.712  -1.438  -0.424  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.025  -0.639  -0.193  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.381  -0.782   1.310  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.163  -1.301  -1.025  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.488  -0.551  -0.932  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.342   0.892  -1.375  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.207   1.581  -0.648  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.374   2.714  -0.191  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.836   0.867  -0.605  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.938   1.636   0.397  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.213   0.987  -2.025  0.00  0.00           C+0
HETATM   17  H   UNK     0       1.902   2.115  -3.006  0.00  0.00           H+0
HETATM   18  H   UNK     0       0.432   2.494  -3.925  0.00  0.00           H+0
HETATM   19  H   UNK     0       1.848   1.836  -4.750  0.00  0.00           H+0
HETATM   20  H   UNK     0       1.647  -0.295  -3.605  0.00  0.00           H+0
HETATM   21  H   UNK     0      -0.471  -1.108  -4.654  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.423  -0.013  -5.703  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.012   0.569  -4.857  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.828   0.606  -1.468  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.760  -1.766  -2.554  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.847  -1.803  -1.856  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.046  -1.133   0.309  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.888  -2.506  -0.242  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.536  -0.515   1.954  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.647  -1.817   1.553  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.223  -0.145   1.598  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.319  -2.335  -0.690  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.885  -1.369  -2.083  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.234  -1.050  -1.562  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.874  -0.590   0.093  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.159   0.957  -2.452  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.273   1.431  -1.168  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.706   2.642   0.026  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.015   1.131   0.581  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.434   1.771   1.365  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.049   2.047  -2.253  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.930   0.637  -2.775  0.00  0.00           H+0
CONECT    1    2   17   18   19                                             
CONECT    2    4    1    3   20                                             
CONECT    3    2   21   22   23                                             
CONECT    4   16    5    2   24                                             
CONECT    5    4    6   25   26                                             
CONECT    6    7    5   27   28                                             
CONECT    7    9    6   14    8                                             
CONECT    8    7   29   30   31                                             
CONECT    9    7   10   32   33                                             
CONECT   10   11    9   34   35                                             
CONECT   11   10   12   36   37                                             
CONECT   12   13   11   14                                                  
CONECT   13   12                                                            
CONECT   14   16    7   12   15                                             
CONECT   15   14   38   39   40                                             
CONECT   16   14    4   41   42                                             
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    2                                                            
CONECT   21    3                                                            
CONECT   22    3                                                            
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    5                                                            
CONECT   26    5                                                            
CONECT   27    6                                                            
CONECT   28    6                                                            
CONECT   29    8                                                            
CONECT   30    8                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

RDKit          3D

42 43  0  0  0  0  0  0  0  0999 V2000
    1.2587    1.7835   -3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    0.3533   -3.5907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1321   -0.0743   -4.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    0.2037   -2.1878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1127   -1.2725   -1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115   -1.4377   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -0.6386   -0.1925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3806   -0.7815    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -1.3010   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880   -0.5510   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420    0.8915   -1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    1.5809   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739    2.7140   -0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    0.8674   -0.6047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9375    1.6359    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    0.9868   -2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    2.1154   -3.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    2.4936   -3.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482    1.8356   -4.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -0.2949   -3.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -1.1083   -4.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -0.0126   -5.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    0.5689   -4.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284    0.6062   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597   -1.7656   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -1.8030   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -1.1334    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -2.5059   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -0.5146    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -1.8167    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2231   -0.1447    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -2.3346   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -1.3686   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341   -1.0502   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736   -0.5904    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    0.9572   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2728    1.4314   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    2.6417    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    1.1306    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335    1.7708    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492    2.0473   -2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304    0.6373   -2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
  7  6  1  0
 14 16  1  0
 16  4  1  0
  4  5  1  0
  5  6  1  0
  7 14  1  0
 12 13  2  0
  4  2  1  0
 10 11  1  0
  2  1  1  0
 10  9  1  0
  2  3  1  0
 11 12  1  0
  7  8  1  1
 12 14  1  0
 14 15  1  1
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
  9 32  1  0
  9 33  1  0
 16 41  1  0
 16 42  1  0
  4 24  1  1
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  2 20  1  1
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
M  END

View in JSmol

Synonyms

Value	Source
Valeranone, (4as-(4aalpha,7beta,8aalpha))-isomer	MeSH
Yatamanson	MeSH
Valeranone, (4ar-(4aalpha,7beta,8aalpha))-isomer	MeSH
Valeranone	MeSH

Chemical Formula

C₁₅H₂₆O

Average Mass

222.3720 Da

Monoisotopic Mass

222.19837 Da

IUPAC Name

(4aS,7R,8aR)-4a,8a-dimethyl-7-(propan-2-yl)-decahydronaphthalen-1-one

Traditional Name

(-)-valeranone

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])C([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=O)[C@]2(C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3/t12-,14+,15+/m1/s1

InChI Key

HDVXJTYHXDVWQO-SNPRPXQTSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ligularia kanaitzensis	LOTUS Database	35616633
Nardostachys grandiflora	KNApSAcK Database	22123792
Nardostachys jatamansi	KNApSAcK Database	22123792
Stevia tomentosa	JEOL database	Torres-Valencia, J. M., et al, Magn. Reson. Chem. 42, 898 (2004)
Valeriana jatamansi	LOTUS Database	35616633
Valeriana officinalis	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Valerane sequiterpene
Sesquiterpenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Valerane sesquiterpenoids (LMPR0103310001 )

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	4.66	ALOGPS
logP	4.62	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	67.44 m³·mol⁻¹	ChemAxon
Polarizability	27.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

C00017515

Chemspider ID

8373887

KEGG Compound ID

Not Available

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

Torres-Valencia, J. M., et al. (2004). Torres-Valencia, J. M., et al, Magn. Reson. Chem. 42, 898 (2004). Mag. Reson. Chem..

Showing NP-Card for (-)-valeranone (NP0030602)

MOL for NP0030602 ((-)-valeranone)

3D MOL for NP0030602 ((-)-valeranone)

3D SDF for NP0030602 ((-)-valeranone)

3D-SDF for NP0030602 ((-)-valeranone)

PDB for NP0030602 ((-)-valeranone)

3D PDB for NP0030602 ((-)-valeranone)

SMILES for NP0030602 ((-)-valeranone)

INCHI for NP0030602 ((-)-valeranone)

Structure for NP0030602 ((-)-valeranone)

3D Structure for NP0030602 ((-)-valeranone)