NP-MRD: Showing NP-Card for (r)-[(1r,5r,8ar)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1h-isochromen-5-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl (2r)-2-methylbutanoate (NP0298350)

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Record Information

Version

2.0

Created at

2022-09-10 09:32:38 UTC

Updated at

2022-09-10 09:32:38 UTC

NP-MRD ID

NP0298350

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(r)-[(1r,5r,8ar)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1h-isochromen-5-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl (2r)-2-methylbutanoate

Description

Hainangranatumin A belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. (r)-[(1r,5r,8ar)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1h-isochromen-5-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl (2r)-2-methylbutanoate is found in Xylocarpus granatum. Based on a literature review very few articles have been published on Hainangranatumin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102211322D          

 42 45  0  0  1  0            999 V2000
   -4.9269    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    0.8342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4980    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -0.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691    0.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546    0.4217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3546   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815   -1.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546   -2.0533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3546   -2.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -3.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -2.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -4.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -4.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0744   -0.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    0.8342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1704    1.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882   -0.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7027    1.3229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5151    1.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3920    2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1438    3.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2330    1.9549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0454    1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389    2.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    1.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24  8  1  6  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  2  0  0  0  0
M  END

     RDKit          3D

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   -0.5478    0.8239    0.7246 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4634   -1.1120   -2.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4006   -1.8216   -1.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676   -1.9558   -0.5526 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.0824   -1.8889    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -3.3205    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989   -3.8723    2.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -3.9852    0.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525   -3.3648   -0.1846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4459   -3.4938    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6716   -3.8613    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8738   -3.4777    2.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8180    6.8226   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1603    4.1845    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0128    1.1112   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568    0.8834   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
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  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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 29 30  1  0
 30 31  1  6
 30 37  1  0
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 22  9  1  0
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 39 38  1  0
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 37 79  1  6
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 42 82  1  0
 40 81  1  0
 39 80  1  0
M  END


  Mrv1652309102211322D          

 42 45  0  0  1  0            999 V2000
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   -0.6401   -4.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -4.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -1.6408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0744   -2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -0.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    0.8342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1704    1.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882   -0.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545   -0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    1.3229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5151    1.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383    2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    3.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    2.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    1.9549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0454    1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389    2.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    1.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24  8  1  6  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0298350

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@H](C1=CC(C)(C)[C@H](CC(=O)OC)[C@@H](C)C1=O)[C@@]1(O)C(=O)CC[C@@]2(C)[C@@H](OC(=O)C=C12)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O10/c1-8-17(2)29(37)42-28(20-15-30(4,5)21(13-24(34)39-7)18(3)26(20)36)32(38)22-14-25(35)41-27(19-10-12-40-16-19)31(22,6)11-9-23(32)33/h10,12,14-18,21,27-28,38H,8-9,11,13H2,1-7H3/t17-,18-,21-,27+,28-,31-,32+/m1/s1

> <INCHI_KEY>
IZXHDVJPKHTNGR-VJWAZFOQSA-N

> <FORMULA>
C32H40O10

> <MOLECULAR_WEIGHT>
584.662

> <EXACT_MASS>
584.262147488

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
60.313767171834414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R)-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-3,5,6,7,8,8a-hexahydro-1H-isochromen-5-yl][(4R,5R)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl (2R)-2-methylbutanoate

> <JCHEM_LOGP>
4.6486385833333355

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.042116698715713

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.419590373080073

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888745454254063

> <JCHEM_POLAR_SURFACE_AREA>
146.41000000000003

> <JCHEM_REFRACTIVITY>
150.60429999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(R)-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl][(4R,5R)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.197   1.557   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.863   0.787   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.530   1.557   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.530   3.097   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.196   0.787   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.196  -0.753   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.862   1.557   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.529   0.787   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.529  -0.753   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.862  -1.523   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.862  -3.063   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.379  -2.795   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.389  -4.510   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.529  -3.833   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.529  -5.373   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.195  -6.143   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.139  -5.373   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.195  -7.683   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.139  -8.453   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.195  -3.063   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.139  -3.833   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.195  -1.523   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.139  -0.753   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.195   1.557   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.185   2.737   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.668   0.110   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.658  -1.070   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.848  -0.157   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.838   1.022   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.312   2.469   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.828   2.202   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.205   2.737   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.732   4.184   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.258   5.364   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.269   6.811   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.775   5.096   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.302   3.649   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.818   3.382   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.926   4.452   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.286   3.729   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.018   2.212   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.493   1.998   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   14   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    9   23                                                  
CONECT   23   22                                                            
CONECT   24    8   25   26   32                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   37                                             
CONECT   31   30                                                            
CONECT   32   30   24   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   30   38                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₀O₁₀

Average Mass

584.6620 Da

Monoisotopic Mass

584.26215 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@H](C1=CC(C)(C)[C@H](CC(=O)OC)[C@@H](C)C1=O)[C@@]1(O)C(=O)CC[C@@]2(C)[C@@H](OC(=O)C=C12)C1=COC=C1

InChI Identifier

InChI=1S/C32H40O10/c1-8-17(2)29(37)42-28(20-15-30(4,5)21(13-24(34)39-7)18(3)26(20)36)32(38)22-14-25(35)41-27(19-10-12-40-16-19)31(22,6)11-9-23(32)33/h10,12,14-18,21,27-28,38H,8-9,11,13H2,1-7H3/t17-,18-,21-,27+,28-,31-,32+/m1/s1

InChI Key

IZXHDVJPKHTNGR-VJWAZFOQSA-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
Xylocarpus granatum	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Dihydropyranone
Cyclohexenone
Fatty acid ester
Acyloin
Pyran
Fatty acyl
Cyclic alcohol
Furan
Heteroaromatic compound
Tertiary alcohol
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Ketone
Carboxylic acid ester
Cyclic ketone
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
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

27025124

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49832002

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (r)-[(1r,5r,8ar)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1h-isochromen-5-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl (2r)-2-methylbutanoate (NP0298350)

MOL for NP0298350 ((r)-[(1r,5r,8ar)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1h-isochromen-5-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl (2r)-2-methylbutanoate)

3D MOL for NP0298350 ((r)-[(1r,5r,8ar)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1h-isochromen-5-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl (2r)-2-methylbutanoate)

3D SDF for NP0298350 ((r)-[(1r,5r,8ar)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1h-isochromen-5-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl (2r)-2-methylbutanoate)

3D-SDF for NP0298350 ((r)-[(1r,5r,8ar)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1h-isochromen-5-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl (2r)-2-methylbutanoate)

PDB for NP0298350 ((r)-[(1r,5r,8ar)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1h-isochromen-5-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl (2r)-2-methylbutanoate)

3D PDB for NP0298350 ((r)-[(1r,5r,8ar)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1h-isochromen-5-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl (2r)-2-methylbutanoate)

SMILES for NP0298350 ((r)-[(1r,5r,8ar)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1h-isochromen-5-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl (2r)-2-methylbutanoate)

INCHI for NP0298350 ((r)-[(1r,5r,8ar)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1h-isochromen-5-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl (2r)-2-methylbutanoate)

Structure for NP0298350 ((r)-[(1r,5r,8ar)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1h-isochromen-5-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl (2r)-2-methylbutanoate)

3D Structure for NP0298350 ((r)-[(1r,5r,8ar)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1h-isochromen-5-yl][(4r,5r)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohex-1-en-1-yl]methyl (2r)-2-methylbutanoate)