NP-MRD: Showing NP-Card for (1s,5r,6r,7s,9s)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodec-2-en-5-yl furan-3-carboxylate (NP0216441)

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Record Information

Version

2.0

Created at

2022-09-05 16:24:43 UTC

Updated at

2022-09-05 16:24:43 UTC

NP-MRD ID

NP0216441

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,5r,6r,7s,9s)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodec-2-en-5-yl furan-3-carboxylate

Description

(1S,5R,6R,7S,9S)-5-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0¹,⁶]Dodec-2-en-7-yl furan-3-carboxylate belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). (1s,5r,6r,7s,9s)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodec-2-en-5-yl furan-3-carboxylate is found in Osyris lanceolata. Based on a literature review very few articles have been published on (1S,5R,6R,7S,9S)-5-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0¹,⁶]Dodec-2-en-7-yl furan-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052218242D          

 33 37  0  0  1  0            999 V2000
    2.6419    2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    1.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548    0.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590    0.0462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0079   -0.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298   -0.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028   -0.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885   -1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -2.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -2.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789   -2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    0.1194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2176   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   -0.6435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8164   -1.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960   -2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007   -2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -2.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061   -1.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    0.1622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8101    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    0.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7079    1.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557    1.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    0.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 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
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 22 23  2  0  0  0  0
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 21 25  2  0  0  0  0
 17 26  1  0  0  0  0
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 27 28  1  1  0  0  0
 29 28  1  6  0  0  0
  2 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END

     RDKit          2D

 59 63  0  0  0  0  0  0  0  0999 V2000
   -1.9884   -2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -2.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883   -5.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5151   -3.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7327   -6.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0508   -6.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390   -5.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4933   -4.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943   -1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329    2.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    3.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820    3.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    2.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    4.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9681    5.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773    4.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3442    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3639   -0.7971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924   -5.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2465   -8.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2092   -3.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831   -1.2017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -2.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986   -0.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626   -0.5738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993    1.5664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4286    4.3339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    5.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338    2.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378    2.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    0.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004   -0.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159    0.4364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    2.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503   -0.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    3.6844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384    2.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    2.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
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  8  9  2  0
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 29 30  1  6
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 31 33  1  0
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 29  2  1  0
 22 21  1  0
 11 10  1  0
 29 15  1  0
 31 27  1  0
  1 34  1  0
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  6 38  1  6
 14 41  1  0
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 32 56  1  0
 33 57  1  0
 33 58  1  0
 33 59  1  0
 25 48  1  0
 23 47  1  0
 22 46  1  0
M  END


  Mrv1652309052218242D          

 33 37  0  0  1  0            999 V2000
    2.6419    2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    1.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548    0.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590    0.0462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0079   -0.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298   -0.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028   -0.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885   -1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -2.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -2.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789   -2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    0.1194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2176   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   -0.6435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3061   -1.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5574   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    0.1622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8101    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    0.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7079    1.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557    1.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    0.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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  2 29  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216441

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(=O)[C@H](OC(=O)C2=COC=C2)[C@@]2(C)[C@H](C[C@H]3C[C@]12OC3(C)C)OC(=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O8/c1-14-9-18(26)20(32-22(28)16-6-8-30-13-16)24(4)19(31-21(27)15-5-7-29-12-15)10-17-11-25(14,24)33-23(17,2)3/h5-9,12-13,17,19-20H,10-11H2,1-4H3/t17-,19-,20-,24+,25-/m0/s1

> <INCHI_KEY>
CZRPXWCWVJAUKP-XCJBEJMVSA-N

> <FORMULA>
C25H26O8

> <MOLECULAR_WEIGHT>
454.475

> <EXACT_MASS>
454.162767797

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
35.97778030369402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,6R,7S,9S)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0^{1,6}]dodec-2-en-5-yl furan-3-carboxylate

> <JCHEM_LOGP>
4.137754146333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.02518347857595

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7653739923356677

> <JCHEM_POLAR_SURFACE_AREA>
105.18

> <JCHEM_REFRACTIVITY>
115.44059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,6R,7S,9S)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0^{1,6}]dodec-2-en-5-yl furan-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       4.932   4.327   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.523   2.905   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.074   2.762   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.715   1.354   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.249   1.213   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.830   0.086   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.481  -1.309   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.016  -1.443   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.899  -0.181   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.667  -2.839   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.179  -3.132   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.367  -4.660   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.971  -5.312   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.921  -4.186   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.279   0.223   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.006  -1.135   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.502  -1.201   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.257  -2.543   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.473  -3.868   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.228  -5.211   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.933  -3.852   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.014  -5.087   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.555  -4.595   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.571  -3.056   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.041  -2.596   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.907  -1.128   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.148   0.303   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.379   0.935   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.509   1.678   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.188   2.714   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.787   1.878   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.851   3.100   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.257   1.709   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15    6   16   17   29                                             
CONECT   16   15                                                            
CONECT   17   15   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
CONECT   26   17   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28    2   15   30                                             
CONECT   30   29   31                                                       
CONECT   31   30   27   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Value	Source
(1S,5R,6R,7S,9S)-5-(Furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0,]dodec-2-en-7-yl furan-3-carboxylic acid	Generator

Chemical Formula

C₂₅H₂₆O₈

Average Mass

454.4750 Da

Monoisotopic Mass

454.16277 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)[C@H](OC(=O)C2=COC=C2)[C@@]2(C)[C@H](C[C@H]3C[C@]12OC3(C)C)OC(=O)C1=COC=C1

InChI Identifier

InChI=1S/C25H26O8/c1-14-9-18(26)20(32-22(28)16-6-8-30-13-16)24(4)19(31-21(27)15-5-7-29-12-15)10-17-11-25(14,24)33-23(17,2)3/h5-9,12-13,17,19-20H,10-11H2,1-4H3/t17-,19-,20-,24+,25-/m0/s1

InChI Key

CZRPXWCWVJAUKP-XCJBEJMVSA-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
Osyris lanceolata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Agarofurans

Alternative Parents

Substituents

Agarofuran
Furoic acid ester
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Cyclohexenone
Oxepane
Dicarboxylic acid or derivatives
Heteroaromatic compound
Tetrahydrofuran
Furan
Cyclic ketone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

57641902

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163035227

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,5r,6r,7s,9s)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodec-2-en-5-yl furan-3-carboxylate (NP0216441)

MOL for NP0216441 ((1s,5r,6r,7s,9s)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodec-2-en-5-yl furan-3-carboxylate)

3D MOL for NP0216441 ((1s,5r,6r,7s,9s)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodec-2-en-5-yl furan-3-carboxylate)

3D SDF for NP0216441 ((1s,5r,6r,7s,9s)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodec-2-en-5-yl furan-3-carboxylate)

3D-SDF for NP0216441 ((1s,5r,6r,7s,9s)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodec-2-en-5-yl furan-3-carboxylate)

PDB for NP0216441 ((1s,5r,6r,7s,9s)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodec-2-en-5-yl furan-3-carboxylate)

3D PDB for NP0216441 ((1s,5r,6r,7s,9s)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodec-2-en-5-yl furan-3-carboxylate)

SMILES for NP0216441 ((1s,5r,6r,7s,9s)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodec-2-en-5-yl furan-3-carboxylate)

INCHI for NP0216441 ((1s,5r,6r,7s,9s)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodec-2-en-5-yl furan-3-carboxylate)

Structure for NP0216441 ((1s,5r,6r,7s,9s)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodec-2-en-5-yl furan-3-carboxylate)

3D Structure for NP0216441 ((1s,5r,6r,7s,9s)-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodec-2-en-5-yl furan-3-carboxylate)