NP-MRD: Showing NP-Card for 12,14,34,36-tetrahydroxy-4,8,18,22,26,30-hexamethyl-3,7,17,21,25,29-hexaoxatricyclo[30.4.0.0¹⁰,¹⁵]hexatriaconta-1(36),10,12,14,32,34-hexaene-2,6,16,20,24,28-hexone (NP0317217)

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Record Information

Version

2.0

Created at

2022-09-11 16:57:02 UTC

Updated at

2022-09-11 16:57:02 UTC

NP-MRD ID

NP0317217

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12,14,34,36-tetrahydroxy-4,8,18,22,26,30-hexamethyl-3,7,17,21,25,29-hexaoxatricyclo[30.4.0.0¹⁰,¹⁵]hexatriaconta-1(36),10,12,14,32,34-hexaene-2,6,16,20,24,28-hexone

Description

12,14,34,36-Tetrahydroxy-4,8,18,22,26,30-hexamethyl-3,7,17,21,25,29-hexaoxatricyclo[30.4.0.0¹⁰,¹⁵]Hexatriaconta-1(36),10,12,14,32,34-hexaene-2,6,16,20,24,28-hexone belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 12,14,34,36-tetrahydroxy-4,8,18,22,26,30-hexamethyl-3,7,17,21,25,29-hexaoxatricyclo[30.4.0.0¹⁰,¹⁵]hexatriaconta-1(36),10,12,14,32,34-hexaene-2,6,16,20,24,28-hexone is found in Talaromyces flavus. Based on a literature review very few articles have been published on 12,14,34,36-tetrahydroxy-4,8,18,22,26,30-hexamethyl-3,7,17,21,25,29-hexaoxatricyclo[30.4.0.0¹⁰,¹⁵]Hexatriaconta-1(36),10,12,14,32,34-hexaene-2,6,16,20,24,28-hexone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112218572D          

 52 54  0  0  0  0            999 V2000
   14.2681    5.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8292    4.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4742    3.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9885    3.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6871    3.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3465    2.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5301    1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3499    1.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5301    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3465    0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1692    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6339   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4566   -0.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2760   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533   -1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0953   -2.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9885   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4742   -1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6032   -2.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2815   -2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4565   -2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3642   -3.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6522   -2.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9089   -1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2639   -1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4905    1.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2080    1.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3916    2.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6129    2.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7495    3.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9089    4.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6522    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3797    5.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4565    4.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2815    4.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3739    5.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0859    4.8148    0.0000 O   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  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 10 17  1  0  0  0  0
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 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 38 40  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
  2 52  1  0  0  0  0
M  END

     RDKit          3D

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 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 43 36  1  0
 11  4  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 33 81  1  1
 35 85  1  0
 35 86  1  0
 37 87  1  0
 39 88  1  0
 40 89  1  0
 42 90  1  0
 47 91  1  1
 48 92  1  0
 48 93  1  0
 48 94  1  0
 49 95  1  0
 49 96  1  0
  2 56  1  1
  1 53  1  0
  1 54  1  0
  1 55  1  0
  3 57  1  0
  3 58  1  0
  5 59  1  0
  7 60  1  0
  8 61  1  0
 10 62  1  0
 15 63  1  6
 16 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 21 69  1  1
 22 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 27 75  1  1
 28 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
M  END


  Mrv1652309112218572D          

 52 54  0  0  0  0            999 V2000
   14.2681    5.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8292    4.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4742    3.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9885    3.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6871    3.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3465    2.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5301    1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3499    1.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5301    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3465    0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1692    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6339   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4566   -0.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2760   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533   -1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0953   -2.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9885   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4742   -1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6032   -2.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8292   -1.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0859   -2.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3583   -2.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2815   -2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4565   -2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3642   -3.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6522   -2.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9089   -1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4700   -2.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2639   -1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7495   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2848   -1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9974   -1.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1042   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5689    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109    0.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3916    0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2080    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4905    1.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2080    1.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3916    2.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6129    2.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7495    3.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2639    3.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6806    4.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9089    4.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6522    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3797    5.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4565    4.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2815    4.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3739    5.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0859    4.8148    0.0000 O   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  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  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
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
  2 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317217

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2=CC(O)=CC(O)=C2C(=O)OC(C)CC(=O)OC(C)CC2=CC(O)=CC(O)=C2C(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O16/c1-17-7-23-13-25(37)15-27(39)33(23)35(45)51-21(5)11-31(43)48-18(2)8-24-14-26(38)16-28(40)34(24)36(46)52-22(6)12-32(44)50-20(4)10-30(42)49-19(3)9-29(41)47-17/h13-22,37-40H,7-12H2,1-6H3

> <INCHI_KEY>
XCAAHKTWYRWNTL-UHFFFAOYSA-N

> <FORMULA>
C36H44O16

> <MOLECULAR_WEIGHT>
732.732

> <EXACT_MASS>
732.262935337

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
73.66310983914389

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12,14,34,36-tetrahydroxy-4,8,18,22,26,30-hexamethyl-3,7,17,21,25,29-hexaoxatricyclo[30.4.0.0^{10,15}]hexatriaconta-1(36),10,12,14,32,34-hexaene-2,6,16,20,24,28-hexone

> <JCHEM_LOGP>
6.061971836666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.79865369968548

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.208735996021693

> <JCHEM_PKA_STRONGEST_BASIC>
-4.010512219744915

> <JCHEM_POLAR_SURFACE_AREA>
238.7199999999999

> <JCHEM_REFRACTIVITY>
179.43460000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
12,14,34,36-tetrahydroxy-4,8,18,22,26,30-hexamethyl-3,7,17,21,25,29-hexaoxatricyclo[30.4.0.0^{10,15}]hexatriaconta-1(36),10,12,14,32,34-hexaene-2,6,16,20,24,28-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      26.634   9.623   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.814   8.319   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.018   7.359   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.979   6.155   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      29.283   6.975   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      28.647   4.768   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      28.989   3.266   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.520   3.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.989   1.726   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.647   0.225   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.182   0.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.050  -0.932   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      32.586  -0.817   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      30.382  -2.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.846  -2.435   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      28.178  -3.822   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      27.979  -1.163   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.018  -2.367   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      27.259  -3.888   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      25.814  -3.327   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      24.427  -3.995   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.936  -5.449   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.926  -4.338   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.386  -4.338   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      21.213  -5.868   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      19.884  -3.995   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      18.497  -3.327   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.677  -4.631   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.293  -2.367   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.332  -1.163   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.465  -2.435   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.929  -2.320   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.062  -3.592   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.261  -0.932   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.129   0.340   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.460   1.728   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      15.664   0.225   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.322   1.726   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.982   2.486   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      15.322   3.266   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.664   4.768   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.211   5.276   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.332   6.155   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.293   7.359   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.204   8.448   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      18.497   8.319   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      19.884   8.988   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.376  10.441   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.386   9.330   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      22.926   9.330   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      23.098  10.861   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      24.427   8.988   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    2                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₄O₁₆

Average Mass

732.7320 Da

Monoisotopic Mass

732.26294 Da

IUPAC Name

12,14,34,36-tetrahydroxy-4,8,18,22,26,30-hexamethyl-3,7,17,21,25,29-hexaoxatricyclo[30.4.0.0^{10,15}]hexatriaconta-1(36),10,12,14,32,34-hexaene-2,6,16,20,24,28-hexone

Traditional Name

12,14,34,36-tetrahydroxy-4,8,18,22,26,30-hexamethyl-3,7,17,21,25,29-hexaoxatricyclo[30.4.0.0^{10,15}]hexatriaconta-1(36),10,12,14,32,34-hexaene-2,6,16,20,24,28-hexone

CAS Registry Number

Not Available

SMILES

CC1CC2=CC(O)=CC(O)=C2C(=O)OC(C)CC(=O)OC(C)CC2=CC(O)=CC(O)=C2C(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)O1

InChI Identifier

InChI=1S/C36H44O16/c1-17-7-23-13-25(37)15-27(39)33(23)35(45)51-21(5)11-31(43)48-18(2)8-24-14-26(38)16-28(40)34(24)36(46)52-22(6)12-32(44)50-20(4)10-30(42)49-19(3)9-29(41)47-17/h13-22,37-40H,7-12H2,1-6H3

InChI Key

XCAAHKTWYRWNTL-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
Talaromyces flavus	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Dihydroxybenzoic acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Vinylogous acid
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
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
logP	6.06	ChemAxon
pKa (Strongest Acidic)	8.21	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	238.72 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	179.43 m³·mol⁻¹	ChemAxon
Polarizability	73.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

78444658

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585554

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12,14,34,36-tetrahydroxy-4,8,18,22,26,30-hexamethyl-3,7,17,21,25,29-hexaoxatricyclo[30.4.0.0¹⁰,¹⁵]hexatriaconta-1(36),10,12,14,32,34-hexaene-2,6,16,20,24,28-hexone (NP0317217)

MOL for NP0317217 (12,14,34,36-tetrahydroxy-4,8,18,22,26,30-hexamethyl-3,7,17,21,25,29-hexaoxatricyclo[30.4.0.0¹⁰,¹⁵]hexatriaconta-1(36),10,12,14,32,34-hexaene-2,6,16,20,24,28-hexone)

3D MOL for NP0317217 (12,14,34,36-tetrahydroxy-4,8,18,22,26,30-hexamethyl-3,7,17,21,25,29-hexaoxatricyclo[30.4.0.0¹⁰,¹⁵]hexatriaconta-1(36),10,12,14,32,34-hexaene-2,6,16,20,24,28-hexone)

3D SDF for NP0317217 (12,14,34,36-tetrahydroxy-4,8,18,22,26,30-hexamethyl-3,7,17,21,25,29-hexaoxatricyclo[30.4.0.0¹⁰,¹⁵]hexatriaconta-1(36),10,12,14,32,34-hexaene-2,6,16,20,24,28-hexone)

3D-SDF for NP0317217 (12,14,34,36-tetrahydroxy-4,8,18,22,26,30-hexamethyl-3,7,17,21,25,29-hexaoxatricyclo[30.4.0.0¹⁰,¹⁵]hexatriaconta-1(36),10,12,14,32,34-hexaene-2,6,16,20,24,28-hexone)

PDB for NP0317217 (12,14,34,36-tetrahydroxy-4,8,18,22,26,30-hexamethyl-3,7,17,21,25,29-hexaoxatricyclo[30.4.0.0¹⁰,¹⁵]hexatriaconta-1(36),10,12,14,32,34-hexaene-2,6,16,20,24,28-hexone)

3D PDB for NP0317217 (12,14,34,36-tetrahydroxy-4,8,18,22,26,30-hexamethyl-3,7,17,21,25,29-hexaoxatricyclo[30.4.0.0¹⁰,¹⁵]hexatriaconta-1(36),10,12,14,32,34-hexaene-2,6,16,20,24,28-hexone)

SMILES for NP0317217 (12,14,34,36-tetrahydroxy-4,8,18,22,26,30-hexamethyl-3,7,17,21,25,29-hexaoxatricyclo[30.4.0.0¹⁰,¹⁵]hexatriaconta-1(36),10,12,14,32,34-hexaene-2,6,16,20,24,28-hexone)

INCHI for NP0317217 (12,14,34,36-tetrahydroxy-4,8,18,22,26,30-hexamethyl-3,7,17,21,25,29-hexaoxatricyclo[30.4.0.0¹⁰,¹⁵]hexatriaconta-1(36),10,12,14,32,34-hexaene-2,6,16,20,24,28-hexone)

Structure for NP0317217 (12,14,34,36-tetrahydroxy-4,8,18,22,26,30-hexamethyl-3,7,17,21,25,29-hexaoxatricyclo[30.4.0.0¹⁰,¹⁵]hexatriaconta-1(36),10,12,14,32,34-hexaene-2,6,16,20,24,28-hexone)

3D Structure for NP0317217 (12,14,34,36-tetrahydroxy-4,8,18,22,26,30-hexamethyl-3,7,17,21,25,29-hexaoxatricyclo[30.4.0.0¹⁰,¹⁵]hexatriaconta-1(36),10,12,14,32,34-hexaene-2,6,16,20,24,28-hexone)