NP-MRD: Showing NP-Card for (2s,3r,4r,4as,5r,7r,8as)-3-[(2r)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-hexahydronaphthalen-1-one (NP0314962)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 13:21:05 UTC

Updated at

2022-09-11 13:21:05 UTC

NP-MRD ID

NP0314962

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4r,4as,5r,7r,8as)-3-[(2r)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-hexahydronaphthalen-1-one

Description

Betaenone D belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group. (2s,3r,4r,4as,5r,7r,8as)-3-[(2r)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-hexahydronaphthalen-1-one is found in Pleospora bjoerlingii. Based on a literature review very few articles have been published on Betaenone D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112215212D          

 27 28  0  0  1  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0980   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8545    0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    0.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -2.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -3.7489    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  6  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  6  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 63 64  0  0  0  0  0  0  0  0999 V2000
   -4.6437   -1.3203    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602   -0.4871    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525   -1.0944    0.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5263   -2.5637   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -0.5695   -0.1903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9343   -0.4667   -1.6453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7014    0.4344   -2.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112   -1.7854   -2.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213   -0.0727   -1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    0.5387   -2.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543   -0.4528   -0.8088 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8742   -0.0761   -1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -0.7360   -0.1408 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0737   -2.0560   -0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990    0.0144   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -0.0690   -1.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075   -0.7300    1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927   -0.8129    1.4984 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6701   -0.7121    2.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644    0.1184    0.5923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3021    0.4298    0.6245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8468    0.5424    2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    1.8123    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099    2.4178   -0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028    2.6014    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917    3.9911   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265    4.0055   -1.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3621   -1.3046    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6209   -0.7942    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005   -2.3173    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -0.6786   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615    0.5189    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -1.2210    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719   -2.9455   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215   -2.6014   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679   -3.1867    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -1.5108    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829    1.4252   -2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    0.6776   -2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258   -0.0029   -3.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -2.2104   -2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -1.5842   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370    0.9949   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910   -0.5779   -2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935   -2.5599   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7999   -0.3309    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    1.0933   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526    0.7137   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -1.5657    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    0.2036    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404   -1.8678    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481   -0.9131    3.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -1.5922    3.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734    0.2479    3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    1.0882    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    0.7831    1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -0.3430    2.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408    1.4780    2.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    2.7804    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464    2.1840   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716    4.5123   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    4.5962    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069    3.9096   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  6
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 21  5  1  0
 20 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  1
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  1
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
 11 42  1  1
 12 43  1  0
 12 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  6
 19 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  6
 22 56  1  0
 22 57  1  0
 22 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
M  END


  Mrv1652309112215212D          

 27 28  0  0  1  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0980   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8545    0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    0.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -2.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -3.7489    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  6  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  6  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314962

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@H]1[C@](C)(O)C(=O)[C@H]2C[C@@](O)(CO)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O6/c1-6-12(2)17-19(4,15(24)7-8-22)16-13(3)9-21(27,11-23)10-14(16)18(25)20(17,5)26/h12-14,16-17,22-23,26-27H,6-11H2,1-5H3/t12-,13-,14+,16+,17-,19-,20+,21-/m1/s1

> <INCHI_KEY>
GZZDPJWUAOGKFV-CIFXNPCASA-N

> <FORMULA>
C21H36O6

> <MOLECULAR_WEIGHT>
384.513

> <EXACT_MASS>
384.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
42.533640551730805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-decahydronaphthalen-1-one

> <JCHEM_LOGP>
1.5085565839999981

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.877370566611159

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.929051223379911

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4410894367854397

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
102.29159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-hexahydronaphthalen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.183  -1.037   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.807   0.677   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.195   0.677   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.185  -1.037   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.175   0.142   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.497  -4.966   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.760  -5.746   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.300  -5.692   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.116  -6.998   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   21                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   17                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   13   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20    5   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₆O₆

Average Mass

384.5130 Da

Monoisotopic Mass

384.25119 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@H]1[C@](C)(O)C(=O)[C@H]2C[C@@](O)(CO)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO

InChI Identifier

InChI=1S/C21H36O6/c1-6-12(2)17-19(4,15(24)7-8-22)16-13(3)9-21(27,11-23)10-14(16)18(25)20(17,5)26/h12-14,16-17,22-23,26-27H,6-11H2,1-5H3/t12-,13-,14+,16+,17-,19-,20+,21-/m1/s1

InChI Key

GZZDPJWUAOGKFV-CIFXNPCASA-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
Pleospora bjoerlingii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-hydroxy ketones

Alternative Parents

Substituents

Beta-hydroxy ketone
Acyloin
Tertiary alcohol
Cyclic alcohol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00000531

Chemspider ID

58828584

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102093873

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4r,4as,5r,7r,8as)-3-[(2r)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-hexahydronaphthalen-1-one (NP0314962)

MOL for NP0314962 ((2s,3r,4r,4as,5r,7r,8as)-3-[(2r)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-hexahydronaphthalen-1-one)

3D MOL for NP0314962 ((2s,3r,4r,4as,5r,7r,8as)-3-[(2r)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-hexahydronaphthalen-1-one)

3D SDF for NP0314962 ((2s,3r,4r,4as,5r,7r,8as)-3-[(2r)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-hexahydronaphthalen-1-one)

3D-SDF for NP0314962 ((2s,3r,4r,4as,5r,7r,8as)-3-[(2r)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-hexahydronaphthalen-1-one)

PDB for NP0314962 ((2s,3r,4r,4as,5r,7r,8as)-3-[(2r)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-hexahydronaphthalen-1-one)

3D PDB for NP0314962 ((2s,3r,4r,4as,5r,7r,8as)-3-[(2r)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-hexahydronaphthalen-1-one)

SMILES for NP0314962 ((2s,3r,4r,4as,5r,7r,8as)-3-[(2r)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-hexahydronaphthalen-1-one)

INCHI for NP0314962 ((2s,3r,4r,4as,5r,7r,8as)-3-[(2r)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-hexahydronaphthalen-1-one)

Structure for NP0314962 ((2s,3r,4r,4as,5r,7r,8as)-3-[(2r)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-hexahydronaphthalen-1-one)

3D Structure for NP0314962 ((2s,3r,4r,4as,5r,7r,8as)-3-[(2r)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-hexahydronaphthalen-1-one)