NP-MRD: Showing NP-Card for cornutin F (NP0030901)

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Record Information

Version

2.0

Created at

2021-06-19 22:08:02 UTC

Updated at

2021-06-29 23:59:10 UTC

NP-MRD ID

NP0030901

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cornutin F

Provided By

JEOL Database JEOL Logo

Description

Cornutin F belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. cornutin F is found in Cornutia, Cornutia grandifolia var.intermedia and Cornutia pyramidata. cornutin F was first documented in 2003 ( Jenett-Siems, K., et al.). Based on a literature review very few articles have been published on Cornutin F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100083D          

 62 66  0  0  0  0            999 V2000
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    3.2019    4.0731   -1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100083D          

 62 66  0  0  0  0            999 V2000
    4.2507    4.7883   -2.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    4.0731   -1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7011   -1.4244   -3.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    0.0783   -2.9458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7069    0.3920   -4.4263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6155    1.1393   -3.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    0.5317   -1.8357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7616    1.0530   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    1.6515   -2.3085 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3292    2.8872   -2.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    3.6585   -3.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    4.8596   -3.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.4252   -4.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -0.7325   -1.4972 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2403    4.4084   -2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    5.8569   -2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    4.6557   -3.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284    2.3795   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101    0.2122   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030    1.6218   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411    1.4112    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    0.0482    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    0.8314    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.8344    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.3908    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -1.8590    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -3.8910    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200   -6.6256    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   -5.8565   -1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -1.9201   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317   -3.1553   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   -2.6313   -3.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -0.8438   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614   -0.5940   -3.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    0.9024   -4.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282   -0.2793   -5.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898    0.2395   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    1.6598   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    1.6961    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    1.3768   -3.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    4.5428   -3.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    5.4699   -2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073    5.4600   -4.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -0.9734   -2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 15 16  1  0  0  0  0
 20 21  1  0  0  0  0
 16 12  2  0  0  0  0
 22 23  1  0  0  0  0
 12 13  1  0  0  0  0
 32 62  1  6  0  0  0
  8  6  1  0  0  0  0
  6  7  1  0  0  0  0
 25 27  1  0  0  0  0
  8  9  1  1  0  0  0
 27  5  1  0  0  0  0
 27 28  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  1  0  0  0
 22 24  1  1  0  0  0
 25 32  1  0  0  0  0
 23 24  1  0  0  0  0
 13 14  2  0  0  0  0
 18 17  1  0  0  0  0
 17 11  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
 14 15  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  8 32  1  0  0  0  0
 28 29  1  0  0  0  0
 25 22  1  0  0  0  0
 29 31  2  0  0  0  0
 32 18  1  0  0  0  0
 29 30  1  0  0  0  0
  8 10  1  0  0  0  0
 13 45  1  0  0  0  0
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 16 47  1  0  0  0  0
 10 44  1  0  0  0  0
 27 58  1  6  0  0  0
  5 36  1  1  0  0  0
  6 37  1  6  0  0  0
 18 48  1  1  0  0  0
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 20 51  1  1  0  0  0
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  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
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  1 33  1  0  0  0  0
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  1 35  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030901

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]2([H])OC(=C([H])[C@@]3(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@](C([H])([H])[H])([C@]23[H])[C@]11OC1([H])[H])C1=C([H])OC([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O8/c1-12-19(30-13(2)25)21(31-14(3)26)23(5)20-16(8-18(27)24(23)11-29-24)32-17(9-22(12,20)4)15-6-7-28-10-15/h6-7,9-10,12,16,18-21,27H,8,11H2,1-5H3/t12-,16-,18+,19-,20-,21+,22+,23+,24-/m1/s1

> <INCHI_KEY>
BNNGOSAFDJXIGI-DSJVAZECSA-N

> <FORMULA>
C24H30O8

> <MOLECULAR_WEIGHT>
446.496

> <EXACT_MASS>
446.194067926

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.492267634014894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,2R,3'S,5'R,9'S,10'S,11'R,12'R,13'R)-12'-(acetyloxy)-7'-(furan-3-yl)-3'-hydroxy-1',9',10'-trimethyl-6'-oxaspiro[oxirane-2,2'-tricyclo[7.3.1.0^{5,13}]tridecan]-7'-en-11'-yl acetate

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
0.9654034416666666

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.814545056920313

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8793432499318175

> <JCHEM_POLAR_SURFACE_AREA>
107.73000000000002

> <JCHEM_REFRACTIVITY>
111.66030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,3'S,5'R,9'S,10'S,11'R,12'R,13'R)-12'-(acetyloxy)-7'-(furan-3-yl)-3'-hydroxy-1',9',10'-trimethyl-6'-oxaspiro[oxirane-2,2'-tricyclo[7.3.1.0^{5,13}]tridecan]-7'-en-11'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 66  0  0  0  0  0  0  0  0999 V2000
    4.2507    4.7883   -2.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    4.0731   -1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    4.6188   -0.9621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373    2.7431   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    1.8864   -1.3461 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0358    0.5842   -0.9802 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1998    0.9306   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -0.5319   -0.4423 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6031   -0.2122    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946   -1.8699   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -3.0533   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212   -4.3120   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431   -4.5885   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -5.9529   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731   -6.5390   -0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -5.5413   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -3.1758   -1.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -2.0056   -1.1850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9123   -2.2991   -2.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -1.0917   -2.5535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7011   -1.4244   -3.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    0.0783   -2.9458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7069    0.3920   -4.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155    1.1393   -3.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    0.5317   -1.8357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7616    1.0530   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    1.6515   -2.3085 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3292    2.8872   -2.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    3.6585   -3.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    4.8596   -3.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.4252   -4.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -0.7325   -1.4972 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2403    4.4084   -2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    5.8569   -2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    4.6557   -3.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284    2.3795   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101    0.2122   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030    1.6218   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411    1.4112    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    0.0482    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    0.8314    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.8344    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.3908    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -1.8590    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -3.8910    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200   -6.6256    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   -5.8565   -1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -1.9201   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317   -3.1553   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   -2.6313   -3.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -0.8438   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614   -0.5940   -3.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    0.9024   -4.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282   -0.2793   -5.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898    0.2395   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    1.6598   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    1.6961    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    1.3768   -3.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    4.5428   -3.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    5.4699   -2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073    5.4600   -4.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -0.9734   -2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 20  1  0
 20 22  1  0
 15 16  1  0
 20 21  1  0
 16 12  2  0
 22 23  1  0
 12 13  1  0
 32 62  1  6
  8  6  1  0
  6  7  1  0
 25 27  1  0
  8  9  1  1
 27  5  1  0
 27 28  1  0
  5  6  1  0
 25 26  1  1
 22 24  1  1
 25 32  1  0
 23 24  1  0
 13 14  2  0
 18 17  1  0
 17 11  1  0
 11 10  2  0
 12 11  1  0
  5  4  1  0
  4  2  1  0
 14 15  1  0
  2  1  1  0
  2  3  2  0
  8 32  1  0
 28 29  1  0
 25 22  1  0
 29 31  2  0
 32 18  1  0
 29 30  1  0
  8 10  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 10 44  1  0
 27 58  1  6
  5 36  1  1
  6 37  1  6
 18 48  1  1
 19 49  1  0
 19 50  1  0
 20 51  1  1
 21 52  1  0
 23 53  1  0
 23 54  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
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  9 43  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.251   4.788  -2.534  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.202   4.073  -1.740  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.433   4.619  -0.962  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.237   2.743  -2.018  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.273   1.886  -1.346  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.036   0.584  -0.980  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.200   0.931  -0.028  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.082  -0.532  -0.442  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.603  -0.212   0.992  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.795  -1.870  -0.321  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.245  -3.053  -0.647  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.921  -4.312  -0.529  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.243  -4.588  -0.081  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.405  -5.953  -0.159  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.273  -6.539  -0.624  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.379  -5.541  -0.847  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.962  -3.176  -1.132  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.133  -2.006  -1.185  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.912  -2.299  -2.265  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.784  -1.092  -2.554  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.701  -1.424  -3.593  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.903   0.078  -2.946  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.707   0.392  -4.426  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.615   1.139  -3.604  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.092   0.532  -1.836  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.762   1.053  -0.649  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.078   1.652  -2.309  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.329   2.887  -2.419  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.533   3.659  -3.518  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.360   4.860  -3.471  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.332   3.425  -4.414  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.951  -0.733  -1.497  0.00  0.00           C+0
HETATM   33  H   UNK     0       5.240   4.408  -2.268  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.214   5.857  -2.304  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.061   4.656  -3.603  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.928   2.380  -0.430  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.510   0.212  -1.902  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.903   1.622  -0.505  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.841   1.411   0.888  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.779   0.048   0.254  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.315   0.831   1.121  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.757  -0.834   1.299  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.399  -0.391   1.727  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.799  -1.859   0.090  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.995  -3.891   0.257  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.220  -6.626   0.067  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.417  -5.856  -1.226  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.380  -1.920  -0.221  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.532  -3.155  -1.968  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.413  -2.631  -3.187  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.388  -0.844  -1.674  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.161  -0.594  -3.818  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.171   0.902  -4.795  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.128  -0.279  -5.168  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.190   0.240  -0.056  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.603   1.660  -1.005  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.199   1.696   0.030  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.506   1.377  -3.279  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.405   4.543  -3.438  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.114   5.470  -2.598  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.207   5.460  -4.372  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.476  -0.973  -2.441  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   27    6    4   36                                             
CONECT    6    8    7    5   37                                             
CONECT    7    6   38   39   40                                             
CONECT    8    6    9   32   10                                             
CONECT    9    8   41   42   43                                             
CONECT   10   11    8   44                                                  
CONECT   11   17   10   12                                                  
CONECT   12   16   13   11                                                  
CONECT   13   12   14   45                                                  
CONECT   14   13   15   46                                                  
CONECT   15   16   14                                                       
CONECT   16   15   12   47                                                  
CONECT   17   18   11                                                       
CONECT   18   19   17   32   48                                             
CONECT   19   18   20   49   50                                             
CONECT   20   19   22   21   51                                             
CONECT   21   20   52                                                       
CONECT   22   20   23   24   25                                             
CONECT   23   22   24   53   54                                             
CONECT   24   22   23                                                       
CONECT   25   27   26   32   22                                             
CONECT   26   25   55   56   57                                             
CONECT   27   25    5   28   58                                             
CONECT   28   27   29                                                       
CONECT   29   28   31   30                                                  
CONECT   30   29   59   60   61                                             
CONECT   31   29                                                            
CONECT   32   62   25    8   18                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   16                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   30                                                            
CONECT   60   30                                                            
CONECT   61   30                                                            
CONECT   62   32                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  132    0
END

RDKit          3D

62 66  0  0  0  0  0  0  0  0999 V2000
    4.2507    4.7883   -2.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    4.0731   -1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    4.6188   -0.9621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373    2.7431   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    1.8864   -1.3461 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0358    0.5842   -0.9802 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1998    0.9306   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -0.5319   -0.4423 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6031   -0.2122    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946   -1.8699   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -3.0533   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212   -4.3120   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431   -4.5885   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -5.9529   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731   -6.5390   -0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -5.5413   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -3.1758   -1.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -2.0056   -1.1850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9123   -2.2991   -2.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -1.0917   -2.5535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7011   -1.4244   -3.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    0.0783   -2.9458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7069    0.3920   -4.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155    1.1393   -3.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    0.5317   -1.8357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7616    1.0530   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    1.6515   -2.3085 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3292    2.8872   -2.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    3.6585   -3.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    4.8596   -3.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.4252   -4.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -0.7325   -1.4972 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2403    4.4084   -2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    5.8569   -2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    4.6557   -3.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284    2.3795   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101    0.2122   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030    1.6218   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411    1.4112    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    0.0482    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    0.8314    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.8344    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.3908    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -1.8590    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -3.8910    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200   -6.6256    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   -5.8565   -1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -1.9201   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317   -3.1553   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   -2.6313   -3.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -0.8438   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614   -0.5940   -3.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    0.9024   -4.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282   -0.2793   -5.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898    0.2395   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    1.6598   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    1.6961    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    1.3768   -3.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    4.5428   -3.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    5.4699   -2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073    5.4600   -4.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -0.9734   -2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 20  1  0
 20 22  1  0
 15 16  1  0
 20 21  1  0
 16 12  2  0
 22 23  1  0
 12 13  1  0
 32 62  1  6
  8  6  1  0
  6  7  1  0
 25 27  1  0
  8  9  1  1
 27  5  1  0
 27 28  1  0
  5  6  1  0
 25 26  1  1
 22 24  1  1
 25 32  1  0
 23 24  1  0
 13 14  2  0
 18 17  1  0
 17 11  1  0
 11 10  2  0
 12 11  1  0
  5  4  1  0
  4  2  1  0
 14 15  1  0
  2  1  1  0
  2  3  2  0
  8 32  1  0
 28 29  1  0
 25 22  1  0
 29 31  2  0
 32 18  1  0
 29 30  1  0
  8 10  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 10 44  1  0
 27 58  1  6
  5 36  1  1
  6 37  1  6
 18 48  1  1
 19 49  1  0
 19 50  1  0
 20 51  1  1
 21 52  1  0
 23 53  1  0
 23 54  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₈

Average Mass

446.4960 Da

Monoisotopic Mass

446.19407 Da

IUPAC Name

(1'S,2R,3'S,5'R,9'S,10'S,11'R,12'R,13'R)-12'-(acetyloxy)-7'-(furan-3-yl)-3'-hydroxy-1',9',10'-trimethyl-6'-oxaspiro[oxirane-2,2'-tricyclo[7.3.1.0^{5,13}]tridecan]-7'-en-11'-yl acetate

Traditional Name

(1'S,2R,3'S,5'R,9'S,10'S,11'R,12'R,13'R)-12'-(acetyloxy)-7'-(furan-3-yl)-3'-hydroxy-1',9',10'-trimethyl-6'-oxaspiro[oxirane-2,2'-tricyclo[7.3.1.0^{5,13}]tridecan]-7'-en-11'-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@@]2([H])OC(=C([H])[C@@]3(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@](C([H])([H])[H])([C@]23[H])[C@]11OC1([H])[H])C1=C([H])OC([H])=C1[H]

InChI Identifier

InChI=1S/C24H30O8/c1-12-19(30-13(2)25)21(31-14(3)26)23(5)20-16(8-18(27)24(23)11-29-24)32-17(9-22(12,20)4)15-6-7-28-10-15/h6-7,9-10,12,16,18-21,27H,8,11H2,1-5H3/t12-,16-,18+,19-,20-,21+,22+,23+,24-/m1/s1

InChI Key

BNNGOSAFDJXIGI-DSJVAZECSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cornutia	JEOL database	Jenett-Siems, K., et al, Phytochemistry 64, 797 (2003)
Cornutia grandifolia var.intermedia	Plant	KNApSAcK
Cornutia pyramidata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Cyclic alcohol
Furan
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
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
logP	3.02	ALOGPS
logP	0.97	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.81	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	107.73 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.66 m³·mol⁻¹	ChemAxon
Polarizability	46.49 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9147539

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10972332

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jenett-Siems, K., et al. (2003). Jenett-Siems, K., et al, Phytochemistry 64, 797 (2003). Phytochem..

Showing NP-Card for cornutin F (NP0030901)

MOL for NP0030901 (cornutin F)

3D MOL for NP0030901 (cornutin F)

3D SDF for NP0030901 (cornutin F)

3D-SDF for NP0030901 (cornutin F)

PDB for NP0030901 (cornutin F)

3D PDB for NP0030901 (cornutin F)

SMILES for NP0030901 (cornutin F)

INCHI for NP0030901 (cornutin F)

Structure for NP0030901 (cornutin F)

3D Structure for NP0030901 (cornutin F)