NP-MRD: Showing NP-Card for 6beta-acetoxy-2-ene-8beta,14alpha-dihydroxy-1-one-13,15-abiatene-16,12-ol+ (NP0027242)

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Record Information

Version

1.0

Created at

2021-06-19 18:55:25 UTC

Updated at

2021-06-29 23:53:15 UTC

NP-MRD ID

NP0027242

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6beta-acetoxy-2-ene-8beta,14alpha-dihydroxy-1-one-13,15-abiatene-16,12-ol+

Provided By

JEOL Database JEOL Logo

Description

6beta-acetoxy-2-ene-8beta,14alpha-dihydroxy-1-one-13,15-abiatene-16,12-ol+ is found in Suregada aequorea and Suregada multiflora. It was first documented in 2004 (Choudhary, M. I., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120553D          

 57 60  0  0  0  0            999 V2000
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    0.6595   -3.5745    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2987   -2.7228    0.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7486   -0.5789    0.9531 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9007    0.8210    0.3611 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6185    1.5590    1.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.7887   -0.8899 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4121   -0.1283   -1.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    2.1275   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    2.9265   -1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738    2.7629   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6896    2.4922    1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
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 20 19  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
 12 13  1  0  0  0  0
 19  7  1  0  0  0  0
 14 15  2  0  0  0  0
 26 29  1  0  0  0  0
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 20 22  1  0  0  0  0
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 19 18  1  0  0  0  0
 26 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END

     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192120553D          

 57 60  0  0  0  0            999 V2000
    0.5812   -4.8835    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -3.5745    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7486   -0.5789    0.9531 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9007    0.8210    0.3611 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3497   -5.5580    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -1.5698   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -0.5052    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189   -1.0925    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    2.4922    1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    0.5002   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554   -0.9814   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762    2.8580   -2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345    1.7849   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741    3.5281   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    2.2519   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    3.6241    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    3.2961   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602    1.8794    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127   -0.0180   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857    1.4792   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -0.0305   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2018    1.0892    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1774   -1.3365    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564   -3.2721    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774   -3.0859    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -1.9173    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -2.0857   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -3.3677   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -3.1332   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -0.4704    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  1  0  0  0
 20 19  1  0  0  0  0
 29  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
 12 13  1  0  0  0  0
 19  7  1  0  0  0  0
 14 15  2  0  0  0  0
 26 29  1  0  0  0  0
 26 27  1  1  0  0  0
 20 22  1  0  0  0  0
 19 45  1  1  0  0  0
 19 18  1  0  0  0  0
 26 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  6  0  0  0
 17 11  1  0  0  0  0
 20 21  1  6  0  0  0
 20 29  1  0  0  0  0
 29 57  1  1  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
  5  4  1  0  0  0  0
 24 22  1  0  0  0  0
  4  2  1  0  0  0  0
 25 26  1  0  0  0  0
  2  1  1  0  0  0  0
 11 12  2  0  0  0  0
  2  3  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
  5 33  1  6  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
  9 37  1  1  0  0  0
  8 36  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 10 38  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027242

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C2=C(C(=O)O[C@]2([H])C([H])([H])[C@]2([H])[C@@]1(O[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])C(C([H])=C([H])C(=O)[C@@]21C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O7/c1-10-16-12(29-19(10)26)8-14-21(5)15(24)6-7-20(3,4)17(21)13(28-11(2)23)9-22(14,27)18(16)25/h6-7,12-14,17-18,25,27H,8-9H2,1-5H3/t12-,13-,14+,17-,18+,21-,22+/m1/s1

> <INCHI_KEY>
GNFYFCGNBJAWLR-SHZRBOCQSA-N

> <FORMULA>
C22H28O7

> <MOLECULAR_WEIGHT>
404.459

> <EXACT_MASS>
404.183503242

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.88849967325652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,7R,8R,10S,11S,16R)-10,11-dihydroxy-2,6,6,13-tetramethyl-3,14-dioxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-4,12-dien-8-yl acetate

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.2153372016666673

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.410803743069621

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.037700522021504

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4843787802122472

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
103.4204

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,7R,8R,10S,11S,16R)-10,11-dihydroxy-2,6,6,13-tetramethyl-3,14-dioxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-4,12-dien-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
    0.5812   -4.8835    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -3.5745    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -3.3101   -0.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -2.7228    0.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -1.4317    0.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7486   -0.5789    0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007    0.8210    0.3611 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6185    1.5590    1.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.7887   -0.8899 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4121   -0.1283   -1.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    2.1275   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    2.9265   -1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738    2.7629   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    4.1661   -2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    5.1357   -2.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    4.0693   -2.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    2.7677   -1.8693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3025    2.8685   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814    1.5386    0.1611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7117    0.6392   -0.2915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8067    0.5014   -1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244    1.3308    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054    2.5144    0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720    0.5338    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2284   -0.8032    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721   -1.6491    0.2473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2374   -2.5272    1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -2.6003   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997   -0.7381    0.4808 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7589   -4.7288    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -5.3393    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497   -5.5580    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -1.5698   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -0.5052    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189   -1.0925    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    2.4922    1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    0.5002   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554   -0.9814   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762    2.8580   -2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345    1.7849   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741    3.5281   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    2.2519   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    3.6241    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    3.2961   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602    1.8794    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127   -0.0180   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857    1.4792   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -0.0305   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2018    1.0892    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1774   -1.3365    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564   -3.2721    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774   -3.0859    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -1.9173    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -2.0857   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -3.3677   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -3.1332   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -0.4704    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0
 14 16  1  0
 16 17  1  0
  7  9  1  0
  7  8  1  1
 20 19  1  0
 29  5  1  0
  5  6  1  0
  6  7  1  0
 12 13  1  0
 19  7  1  0
 14 15  2  0
 26 29  1  0
 26 27  1  1
 20 22  1  0
 19 45  1  1
 19 18  1  0
 26 28  1  0
  9 11  1  0
  9 10  1  0
 17 18  1  0
 17 42  1  6
 17 11  1  0
 20 21  1  6
 20 29  1  0
 29 57  1  1
 22 23  2  0
 24 25  2  0
  5  4  1  0
 24 22  1  0
  4  2  1  0
 25 26  1  0
  2  1  1  0
 11 12  2  0
  2  3  2  0
 24 49  1  0
 25 50  1  0
  5 33  1  6
  6 34  1  0
  6 35  1  0
 18 43  1  0
 18 44  1  0
  9 37  1  1
  8 36  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 10 38  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
  1 30  1  0
  1 31  1  0
  1 32  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       0.581  -4.883   1.178  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.660  -3.575   0.455  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.467  -3.310  -0.426  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.299  -2.723   0.924  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.332  -1.432   0.291  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.749  -0.579   0.953  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.901   0.821   0.361  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.619   1.559   1.386  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.841   0.789  -0.890  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.412  -0.128  -1.880  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.885   2.127  -1.532  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.912   2.926  -1.820  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.374   2.763  -1.661  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.328   4.166  -2.353  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.961   5.136  -2.729  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.970   4.069  -2.325  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.601   2.768  -1.869  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.303   2.869  -0.640  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.481   1.539   0.161  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.712   0.639  -0.292  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.807   0.501  -1.823  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.024   1.331   0.141  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.105   2.514   0.457  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.272   0.534   0.100  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.228  -0.803   0.098  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.972  -1.649   0.247  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.237  -2.527   1.500  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.855  -2.600  -0.960  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.700  -0.738   0.481  0.00  0.00           C+0
HETATM   30  H   UNK     0       0.759  -4.729   2.245  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.398  -5.339   1.012  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.350  -5.558   0.790  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.159  -1.570  -0.779  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.528  -0.505   2.029  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.719  -1.093   0.938  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.690   2.492   1.118  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.852   0.500  -0.576  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.855  -0.981  -1.700  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.876   2.858  -2.629  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.635   1.785  -1.247  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.774   3.528  -0.989  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.111   2.252  -2.699  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.117   3.624   0.041  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.264   3.296  -0.943  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.760   1.879   1.172  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.713  -0.018  -2.145  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.886   1.479  -2.308  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.959  -0.031  -2.253  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.202   1.089   0.062  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.177  -1.337   0.037  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.456  -3.272   1.668  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.177  -3.086   1.404  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.316  -1.917   2.408  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.604  -2.086  -1.889  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.091  -3.368  -0.801  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.798  -3.133  -1.135  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.756  -0.470   1.550  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   29    6    4   33                                             
CONECT    6    5    7   34   35                                             
CONECT    7    9    8    6   19                                             
CONECT    8    7   36                                                       
CONECT    9    7   11   10   37                                             
CONECT   10    9   38                                                       
CONECT   11    9   17   12                                                  
CONECT   12   14   13   11                                                  
CONECT   13   12   39   40   41                                             
CONECT   14   12   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   42   11                                             
CONECT   18   19   17   43   44                                             
CONECT   19   20    7   45   18                                             
CONECT   20   19   22   21   29                                             
CONECT   21   20   46   47   48                                             
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   25   22   49                                                  
CONECT   25   24   26   50                                                  
CONECT   26   29   27   28   25                                             
CONECT   27   26   51   52   53                                             
CONECT   28   26   54   55   56                                             
CONECT   29    5   26   20   57                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   27                                                            
CONECT   52   27                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   28                                                            
CONECT   56   28                                                            
CONECT   57   29                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

RDKit          3D

57 60  0  0  0  0  0  0  0  0999 V2000
    0.5812   -4.8835    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -3.5745    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -3.3101   -0.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -2.7228    0.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -1.4317    0.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7486   -0.5789    0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007    0.8210    0.3611 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6185    1.5590    1.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.7887   -0.8899 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4121   -0.1283   -1.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    2.1275   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    2.9265   -1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738    2.7629   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    4.1661   -2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    5.1357   -2.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    4.0693   -2.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    2.7677   -1.8693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3025    2.8685   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814    1.5386    0.1611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7117    0.6392   -0.2915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8067    0.5014   -1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244    1.3308    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054    2.5144    0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720    0.5338    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2284   -0.8032    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721   -1.6491    0.2473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2374   -2.5272    1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -2.6003   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997   -0.7381    0.4808 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7589   -4.7288    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -5.3393    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497   -5.5580    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -1.5698   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -0.5052    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189   -1.0925    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    2.4922    1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    0.5002   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554   -0.9814   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762    2.8580   -2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345    1.7849   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741    3.5281   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    2.2519   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    3.6241    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    3.2961   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602    1.8794    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127   -0.0180   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857    1.4792   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -0.0305   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2018    1.0892    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1774   -1.3365    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564   -3.2721    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774   -3.0859    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -1.9173    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -2.0857   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -3.3677   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -3.1332   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -0.4704    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0
 14 16  1  0
 16 17  1  0
  7  9  1  0
  7  8  1  1
 20 19  1  0
 29  5  1  0
  5  6  1  0
  6  7  1  0
 12 13  1  0
 19  7  1  0
 14 15  2  0
 26 29  1  0
 26 27  1  1
 20 22  1  0
 19 45  1  1
 19 18  1  0
 26 28  1  0
  9 11  1  0
  9 10  1  0
 17 18  1  0
 17 42  1  6
 17 11  1  0
 20 21  1  6
 20 29  1  0
 29 57  1  1
 22 23  2  0
 24 25  2  0
  5  4  1  0
 24 22  1  0
  4  2  1  0
 25 26  1  0
  2  1  1  0
 11 12  2  0
  2  3  2  0
 24 49  1  0
 25 50  1  0
  5 33  1  6
  6 34  1  0
  6 35  1  0
 18 43  1  0
 18 44  1  0
  9 37  1  1
  8 36  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 10 38  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈O₇

Average Mass

404.4590 Da

Monoisotopic Mass

404.18350 Da

IUPAC Name

(1S,2R,7R,8R,10S,11S,16R)-10,11-dihydroxy-2,6,6,13-tetramethyl-3,14-dioxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-4,12-dien-8-yl acetate

Traditional Name

(1S,2R,7R,8R,10S,11S,16R)-10,11-dihydroxy-2,6,6,13-tetramethyl-3,14-dioxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-4,12-dien-8-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C2=C(C(=O)O[C@]2([H])C([H])([H])[C@]2([H])[C@@]1(O[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])C(C([H])=C([H])C(=O)[C@@]21C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H28O7/c1-10-16-12(29-19(10)26)8-14-21(5)15(24)6-7-20(3,4)17(21)13(28-11(2)23)9-22(14,27)18(16)25/h6-7,12-14,17-18,25,27H,8-9H2,1-5H3/t12-,13-,14+,17-,18+,21-,22+/m1/s1

InChI Key

GNFYFCGNBJAWLR-SHZRBOCQSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Suregada aequorea	LOTUS Database	35616633
Suregada multiflora	JEOL database	Choudhary, M. I., et al, Tetrahedron 60, 7933 (2004)

Chemical Taxonomy

Classification

Not classified

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	1.05	ALOGPS
logP	1.22	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.04	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	103.42 m³·mol⁻¹	ChemAxon
Polarizability	41.89 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Choudhary, M. I., et al. (2004). Choudhary, M. I., et al, Tetrahedron 60, 7933 (2004). Tetrahedron.

Showing NP-Card for 6beta-acetoxy-2-ene-8beta,14alpha-dihydroxy-1-one-13,15-abiatene-16,12-ol+ (NP0027242)

MOL for NP0027242 (6beta-acetoxy-2-ene-8beta,14alpha-dihydroxy-1-one-13,15-abiatene-16,12-ol+)

3D MOL for NP0027242 (6beta-acetoxy-2-ene-8beta,14alpha-dihydroxy-1-one-13,15-abiatene-16,12-ol+)

3D SDF for NP0027242 (6beta-acetoxy-2-ene-8beta,14alpha-dihydroxy-1-one-13,15-abiatene-16,12-ol+)

3D-SDF for NP0027242 (6beta-acetoxy-2-ene-8beta,14alpha-dihydroxy-1-one-13,15-abiatene-16,12-ol+)

PDB for NP0027242 (6beta-acetoxy-2-ene-8beta,14alpha-dihydroxy-1-one-13,15-abiatene-16,12-ol+)

3D PDB for NP0027242 (6beta-acetoxy-2-ene-8beta,14alpha-dihydroxy-1-one-13,15-abiatene-16,12-ol+)

SMILES for NP0027242 (6beta-acetoxy-2-ene-8beta,14alpha-dihydroxy-1-one-13,15-abiatene-16,12-ol+)

INCHI for NP0027242 (6beta-acetoxy-2-ene-8beta,14alpha-dihydroxy-1-one-13,15-abiatene-16,12-ol+)

Structure for NP0027242 (6beta-acetoxy-2-ene-8beta,14alpha-dihydroxy-1-one-13,15-abiatene-16,12-ol+)

3D Structure for NP0027242 (6beta-acetoxy-2-ene-8beta,14alpha-dihydroxy-1-one-13,15-abiatene-16,12-ol+)