NP-MRD: Showing NP-Card for 6-{2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl}-3-(furan-3-yl)-4-[(2-hydroxy-3-methylpentanoyl)oxy]-7-methylidene-hexahydro-1ah-indeno[1,7a-b]oxirene-5-carboxylic acid (NP0287922)

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Record Information

Version

2.0

Created at

2022-09-09 17:24:42 UTC

Updated at

2022-09-09 17:24:42 UTC

NP-MRD ID

NP0287922

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl}-3-(furan-3-yl)-4-[(2-hydroxy-3-methylpentanoyl)oxy]-7-methylidene-hexahydro-1ah-indeno[1,7a-b]oxirene-5-carboxylic acid

Description

4-{2-[(Acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-2,3,4,7-tetrahydrooxepin-4-yl}--(furan-3-yl)-2-[(2-hydroxy-3-methylpentanoyl)oxy]-5-methylidene-octahydroindeno[1,7a-b]oxirene-3-carboxylic acid belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 6-{2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl}-3-(furan-3-yl)-4-[(2-hydroxy-3-methylpentanoyl)oxy]-7-methylidene-hexahydro-1ah-indeno[1,7a-b]oxirene-5-carboxylic acid is found in Aphanamixis polystachya. Based on a literature review very few articles have been published on 4-{2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-2,3,4,7-tetrahydrooxepin-4-yl}--(furan-3-yl)-2-[(2-hydroxy-3-methylpentanoyl)oxy]-5-methylidene-octahydroindeno[1,7a-b]oxirene-3-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092219242D          

 48 52  0  0  0  0            999 V2000
    1.5231    2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147    1.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623    2.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    2.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524    4.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    4.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    3.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    3.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815    4.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    5.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    5.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264    6.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375    6.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5433    2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    3.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115    3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9628    2.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454    1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734    1.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7497   -1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    0.7918    0.0000 C   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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  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
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 11 18  1  0  0  0  0
  4 18  1  0  0  0  0
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 34 35  1  0  0  0  0
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 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 40 44  2  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
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 38 48  1  0  0  0  0
M  END

     RDKit          3D

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 12 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 16 62  1  0
 16 63  1  0
 16 64  1  0
 18 65  1  1
 19 66  1  0
 19 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 44 89  1  0
 42 88  1  0
 41 87  1  0
M  END


  Mrv1652309092219242D          

 48 52  0  0  0  0            999 V2000
    1.5231    2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147    1.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623    2.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    2.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524    4.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    4.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    3.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    3.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815    4.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    5.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    5.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264    6.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375    6.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    2.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433    2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    3.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115    3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9628    2.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454    1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734    1.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893   -0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9480   -0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1115   -1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9311   -1.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -2.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497   -1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    0.7918    0.0000 C   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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  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  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 11 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 44  2  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
 46 48  1  0  0  0  0
 38 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0287922

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(O)C(=O)OC1C2C(CC3OC23C(=C)C(C1C(O)=O)C1(C)C=CC(=O)OC(C)(COC(C)=O)C1CC(=O)OC)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O13/c1-8-17(2)29(39)32(42)46-30-26(31(40)41)27(18(3)35-23(47-35)13-21(28(30)35)20-10-12-44-15-20)33(5)11-9-24(37)48-34(6,16-45-19(4)36)22(33)14-25(38)43-7/h9-12,15,17,21-23,26-30,39H,3,8,13-14,16H2,1-2,4-7H3,(H,40,41)

> <INCHI_KEY>
JBKIXJNWNLHVSZ-UHFFFAOYSA-N

> <FORMULA>
C35H44O13

> <MOLECULAR_WEIGHT>
672.724

> <EXACT_MASS>
672.278191477

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
68.29273306188048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-2,3,4,7-tetrahydrooxepin-4-yl}--(furan-3-yl)-2-[(2-hydroxy-3-methylpentanoyl)oxy]-5-methylidene-octahydroindeno[1,7a-b]oxirene-3-carboxylic acid

> <JCHEM_LOGP>
2.804012873999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.481107203507474

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.506385591383372

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8597212149630686

> <JCHEM_POLAR_SURFACE_AREA>
188.4

> <JCHEM_REFRACTIVITY>
165.31919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3H-oxepin-4-yl}--(furan-3-yl)-2-[(2-hydroxy-3-methylpentanoyl)oxy]-5-methylidene-hexahydro-H-indeno[1,7a-b]oxirene-3-carboxylic acid

> <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       2.843   4.128   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.761   2.891   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.291   3.067   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.903   4.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.144   3.569   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.389   4.763   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.666   6.123   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.278   7.536   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.271   8.700   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.765   7.938   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.006   7.026   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.520   6.744   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.619   8.439   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.701   9.676   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.314  11.089   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.396  12.326   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.843  11.266   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.068   5.488   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.481   4.875   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.718   5.793   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.541   7.323   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      11.131   5.181   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.367   6.098   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.208   1.830   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.738   2.007   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.350   3.420   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.656   0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.596   0.417   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.513  -0.819   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.043  -0.643   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.369   0.140   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.961  -1.880   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.348  -3.293   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.491  -1.704   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.103  -0.291   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.408  -2.941   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.938  -2.764   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.066   0.241   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.173  -1.014   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.664  -2.473   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.771  -3.728   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.688  -4.965   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.148  -4.475   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.133  -2.935   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.704  -0.552   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.689   0.988   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.994   2.497   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.148   1.478   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5    6   18                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   18                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   11    4   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24    3   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   28   39   48                                                  
CONECT   39   38   40   45                                                  
CONECT   40   39   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   40                                                       
CONECT   45   39   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46   48                                                       
CONECT   48   47    2   46   38                                             
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
4-{2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-2,3,4,7-tetrahydrooxepin-4-yl}--(furan-3-yl)-2-[(2-hydroxy-3-methylpentanoyl)oxy]-5-methylidene-octahydroindeno[1,7a-b]oxirene-3-carboxylate	Generator

Chemical Formula

C₃₅H₄₄O₁₃

Average Mass

672.7240 Da

Monoisotopic Mass

672.27819 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C(O)C(=O)OC1C2C(CC3OC23C(=C)C(C1C(O)=O)C1(C)C=CC(=O)OC(C)(COC(C)=O)C1CC(=O)OC)C1=COC=C1

InChI Identifier

InChI=1S/C35H44O13/c1-8-17(2)29(39)32(42)46-30-26(31(40)41)27(18(3)35-23(47-35)13-21(28(30)35)20-10-12-44-15-20)33(5)11-9-24(37)48-34(6,16-45-19(4)36)22(33)14-25(38)43-7/h9-12,15,17,21-23,26-30,39H,3,8,13-14,16H2,1-2,4-7H3,(H,40,41)

InChI Key

JBKIXJNWNLHVSZ-UHFFFAOYSA-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
Aphanamixis polystachya	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Monosaccharide
Oxane
Furan
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162887558

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl}-3-(furan-3-yl)-4-[(2-hydroxy-3-methylpentanoyl)oxy]-7-methylidene-hexahydro-1ah-indeno[1,7a-b]oxirene-5-carboxylic acid (NP0287922)

MOL for NP0287922 (6-{2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl}-3-(furan-3-yl)-4-[(2-hydroxy-3-methylpentanoyl)oxy]-7-methylidene-hexahydro-1ah-indeno[1,7a-b]oxirene-5-carboxylic acid)

3D MOL for NP0287922 (6-{2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl}-3-(furan-3-yl)-4-[(2-hydroxy-3-methylpentanoyl)oxy]-7-methylidene-hexahydro-1ah-indeno[1,7a-b]oxirene-5-carboxylic acid)

3D SDF for NP0287922 (6-{2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl}-3-(furan-3-yl)-4-[(2-hydroxy-3-methylpentanoyl)oxy]-7-methylidene-hexahydro-1ah-indeno[1,7a-b]oxirene-5-carboxylic acid)

3D-SDF for NP0287922 (6-{2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl}-3-(furan-3-yl)-4-[(2-hydroxy-3-methylpentanoyl)oxy]-7-methylidene-hexahydro-1ah-indeno[1,7a-b]oxirene-5-carboxylic acid)

PDB for NP0287922 (6-{2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl}-3-(furan-3-yl)-4-[(2-hydroxy-3-methylpentanoyl)oxy]-7-methylidene-hexahydro-1ah-indeno[1,7a-b]oxirene-5-carboxylic acid)

3D PDB for NP0287922 (6-{2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl}-3-(furan-3-yl)-4-[(2-hydroxy-3-methylpentanoyl)oxy]-7-methylidene-hexahydro-1ah-indeno[1,7a-b]oxirene-5-carboxylic acid)

SMILES for NP0287922 (6-{2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl}-3-(furan-3-yl)-4-[(2-hydroxy-3-methylpentanoyl)oxy]-7-methylidene-hexahydro-1ah-indeno[1,7a-b]oxirene-5-carboxylic acid)

INCHI for NP0287922 (6-{2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl}-3-(furan-3-yl)-4-[(2-hydroxy-3-methylpentanoyl)oxy]-7-methylidene-hexahydro-1ah-indeno[1,7a-b]oxirene-5-carboxylic acid)

Structure for NP0287922 (6-{2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl}-3-(furan-3-yl)-4-[(2-hydroxy-3-methylpentanoyl)oxy]-7-methylidene-hexahydro-1ah-indeno[1,7a-b]oxirene-5-carboxylic acid)

3D Structure for NP0287922 (6-{2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl}-3-(furan-3-yl)-4-[(2-hydroxy-3-methylpentanoyl)oxy]-7-methylidene-hexahydro-1ah-indeno[1,7a-b]oxirene-5-carboxylic acid)