NP-MRD: Showing NP-Card for (1r,2s,6r,7r,11r,13s,14s)-6-hydroxy-14-isopropyl-7,13-dimethyl-5-methylidene-3,10-dioxatetracyclo[11.3.0.0²,⁶.0⁷,¹¹]hexadecane-9,16-dione (NP0288047)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 17:34:54 UTC

Updated at

2022-09-09 17:34:54 UTC

NP-MRD ID

NP0288047

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,6r,7r,11r,13s,14s)-6-hydroxy-14-isopropyl-7,13-dimethyl-5-methylidene-3,10-dioxatetracyclo[11.3.0.0²,⁶.0⁷,¹¹]hexadecane-9,16-dione

Description

(3AR,6abeta,10aalpha,10bbeta)-3-Methylene-3aalpha-hydroxy-3bbeta,7aalpha-dimethyl-8alpha-isopropyltetradecahydro-1,6-dioxadicyclopenta[e,g]azulene-5,10-dione belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Based on a literature review very few articles have been published on (3aR,6abeta,10aalpha,10bbeta)-3-Methylene-3aalpha-hydroxy-3bbeta,7aalpha-dimethyl-8alpha-isopropyltetradecahydro-1,6-dioxadicyclopenta[e,g]azulene-5,10-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092219342D          

 25 28  0  0  1  0            999 V2000
    2.0764    3.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    2.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    2.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    2.2040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4553    1.5590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2770    1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7001    2.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6013    0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    0.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0539   -0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025   -0.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793   -0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717    0.7547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2347   -0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    0.7547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0769    0.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513    0.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    1.5590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2773    2.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159    2.2040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3895    2.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  2 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  1  0  0  0
M  END

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.0777    1.5482    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033    1.6463    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    2.8987    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    2.5396    0.8538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327    1.3238    0.1327 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7167    0.7601    0.5039 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7175    1.7129   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    2.7736    0.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.1015   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592   -0.3583   -0.9359 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5471   -0.7368   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -0.0506    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369   -0.3552   -1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -0.5679   -0.1653 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -1.7090    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -0.9014   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -1.4598   -0.7266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1903   -2.6285    0.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194   -2.8174    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456   -3.9414    1.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948   -1.4798    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -0.5530   -0.0993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3106   -0.0009   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    0.5602    0.7249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4686    0.2143    2.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188    0.5902    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088    2.4215    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    3.7509    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513    3.0981   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546    1.5998   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    0.6888    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    1.2667   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    1.5025   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413   -0.9327   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -1.8610   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176   -0.8349    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766    0.6451    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    0.4291    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301   -0.2941   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860   -1.0483   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476    0.6554   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -1.7684    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306   -2.6469    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -1.7295    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -1.7064   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -0.0850   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -1.8485   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -1.1663    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1243   -1.6251    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -0.3984   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981    1.0845   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459   -0.3262   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882    1.0201    2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 13  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  2  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 24  1  0
 24 25  1  1
 24 22  1  0
 22 23  1  6
 22 21  1  0
 21 19  1  0
 19 20  2  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 14  1  0
 14 15  1  1
 14 10  1  0
 14  6  1  0
 24  5  1  0
 17 22  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 11 35  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 10 34  1  6
  9 32  1  0
  9 33  1  0
  6 31  1  1
  5 30  1  6
  3 28  1  0
  3 29  1  0
  1 26  1  0
  1 27  1  0
 25 53  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 21 48  1  0
 21 49  1  0
 17 47  1  6
 16 45  1  0
 16 46  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
M  END


  Mrv1652309092219342D          

 25 28  0  0  1  0            999 V2000
    2.0764    3.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    2.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    2.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    2.2040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4553    1.5590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2770    1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7001    2.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6013    0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    0.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0539   -0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025   -0.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793   -0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717    0.7547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2347   -0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    0.7547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0769    0.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513    0.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    1.5590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2773    2.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159    2.2040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3895    2.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  2 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0288047

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1CC(=O)[C@H]2[C@@H]3OCC(=C)[C@@]3(O)[C@]3(C)CC(=O)O[C@@H]3C[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-10(2)12-6-13(21)16-17-20(23,11(3)9-24-17)19(5)8-15(22)25-14(19)7-18(12,16)4/h10,12,14,16-17,23H,3,6-9H2,1-2,4-5H3/t12-,14+,16-,17-,18-,19+,20-/m0/s1

> <INCHI_KEY>
FNWXCFNQVRNNMR-QJOHEFBLSA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.439

> <EXACT_MASS>
348.193674002

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.23527697175132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,6R,7R,11R,13S,14S)-6-hydroxy-7,13-dimethyl-5-methylidene-14-(propan-2-yl)-3,10-dioxatetracyclo[11.3.0.0^{2,6}.0^{7,11}]hexadecane-9,16-dione

> <JCHEM_LOGP>
1.836823228666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.508042063992086

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.799704392244607

> <JCHEM_PKA_STRONGEST_BASIC>
-3.761192185703629

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
90.57889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6R,7R,11R,13S,14S)-6-hydroxy-14-isopropyl-7,13-dimethyl-5-methylidene-3,10-dioxatetracyclo[11.3.0.0^{2,6}.0^{7,11}]hexadecane-9,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       3.876   6.055   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.341   5.579   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.586   6.484   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.832   5.579   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.356   4.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.317   2.910   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.850   3.048   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.640   4.370   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.456   1.632   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.296   0.619   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.434  -0.915   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.831  -1.562   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.175  -1.801   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.974   1.409   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.905  -0.130   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.586   0.741   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.199   1.409   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.877   0.619   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.717   1.632   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.216   1.289   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.322   3.048   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.856   2.910   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.251   4.326   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.816   4.114   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.460   4.844   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10    6   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   17   23   24                                             
CONECT   23   22                                                            
CONECT   24   22    2    5   25                                             
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Value	Source
(3AR,6abeta,10aalpha,10bbeta)-3-methylene-3aalpha-hydroxy-3bbeta,7aalpha-dimethyl-8a-isopropyltetradecahydro-1,6-dioxadicyclopenta[e,g]azulene-5,10-dione	Generator
(3AR,6abeta,10aalpha,10bbeta)-3-methylene-3aalpha-hydroxy-3bbeta,7aalpha-dimethyl-8α-isopropyltetradecahydro-1,6-dioxadicyclopenta[e,g]azulene-5,10-dione	Generator

Chemical Formula

C₂₀H₂₈O₅

Average Mass

348.4390 Da

Monoisotopic Mass

348.19367 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1CC(=O)[C@H]2[C@@H]3OCC(=C)[C@@]3(O)[C@]3(C)CC(=O)O[C@@H]3C[C@@]12C

InChI Identifier

InChI=1S/C20H28O5/c1-10(2)12-6-13(21)16-17-20(23,11(3)9-24-17)19(5)8-15(22)25-14(19)7-18(12,16)4/h10,12,14,16-17,23H,3,6-9H2,1-2,4-5H3/t12-,14+,16-,17-,18-,19+,20-/m0/s1

InChI Key

FNWXCFNQVRNNMR-QJOHEFBLSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

Gamma butyrolactone
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Ketone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

Not Available

Chemspider ID

74162249

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44240397

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,6r,7r,11r,13s,14s)-6-hydroxy-14-isopropyl-7,13-dimethyl-5-methylidene-3,10-dioxatetracyclo[11.3.0.0²,⁶.0⁷,¹¹]hexadecane-9,16-dione (NP0288047)

MOL for NP0288047 ((1r,2s,6r,7r,11r,13s,14s)-6-hydroxy-14-isopropyl-7,13-dimethyl-5-methylidene-3,10-dioxatetracyclo[11.3.0.0²,⁶.0⁷,¹¹]hexadecane-9,16-dione)

3D MOL for NP0288047 ((1r,2s,6r,7r,11r,13s,14s)-6-hydroxy-14-isopropyl-7,13-dimethyl-5-methylidene-3,10-dioxatetracyclo[11.3.0.0²,⁶.0⁷,¹¹]hexadecane-9,16-dione)

3D SDF for NP0288047 ((1r,2s,6r,7r,11r,13s,14s)-6-hydroxy-14-isopropyl-7,13-dimethyl-5-methylidene-3,10-dioxatetracyclo[11.3.0.0²,⁶.0⁷,¹¹]hexadecane-9,16-dione)

3D-SDF for NP0288047 ((1r,2s,6r,7r,11r,13s,14s)-6-hydroxy-14-isopropyl-7,13-dimethyl-5-methylidene-3,10-dioxatetracyclo[11.3.0.0²,⁶.0⁷,¹¹]hexadecane-9,16-dione)

PDB for NP0288047 ((1r,2s,6r,7r,11r,13s,14s)-6-hydroxy-14-isopropyl-7,13-dimethyl-5-methylidene-3,10-dioxatetracyclo[11.3.0.0²,⁶.0⁷,¹¹]hexadecane-9,16-dione)

3D PDB for NP0288047 ((1r,2s,6r,7r,11r,13s,14s)-6-hydroxy-14-isopropyl-7,13-dimethyl-5-methylidene-3,10-dioxatetracyclo[11.3.0.0²,⁶.0⁷,¹¹]hexadecane-9,16-dione)

SMILES for NP0288047 ((1r,2s,6r,7r,11r,13s,14s)-6-hydroxy-14-isopropyl-7,13-dimethyl-5-methylidene-3,10-dioxatetracyclo[11.3.0.0²,⁶.0⁷,¹¹]hexadecane-9,16-dione)

INCHI for NP0288047 ((1r,2s,6r,7r,11r,13s,14s)-6-hydroxy-14-isopropyl-7,13-dimethyl-5-methylidene-3,10-dioxatetracyclo[11.3.0.0²,⁶.0⁷,¹¹]hexadecane-9,16-dione)

Structure for NP0288047 ((1r,2s,6r,7r,11r,13s,14s)-6-hydroxy-14-isopropyl-7,13-dimethyl-5-methylidene-3,10-dioxatetracyclo[11.3.0.0²,⁶.0⁷,¹¹]hexadecane-9,16-dione)

3D Structure for NP0288047 ((1r,2s,6r,7r,11r,13s,14s)-6-hydroxy-14-isopropyl-7,13-dimethyl-5-methylidene-3,10-dioxatetracyclo[11.3.0.0²,⁶.0⁷,¹¹]hexadecane-9,16-dione)