NP-MRD: Showing NP-Card for sartorypyrone A (NP0042523)

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Record Information

Version

2.0

Created at

2021-06-21 00:09:48 UTC

Updated at

2021-06-30 00:17:39 UTC

NP-MRD ID

NP0042523

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sartorypyrone A

Provided By

JEOL Database JEOL Logo

Description

sartorypyrone A is found in Aspergillus tsunodae and Neosartorya fischeri (KUFC 6344). sartorypyrone A was first documented in 2013 (Eamvijarn, A., et al.). Based on a literature review very few articles have been published on (1S,3R)-3-[(3E,7E)-9-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-3,7-dimethylnona-3,7-dien-1-yl]-2,2-dimethyl-4-methylidenecyclohexyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102093D          

 73 74  0  0  0  0            999 V2000
   -0.1408    4.0730   -3.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461    3.1611   -3.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452    3.0597   -3.3413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7583    1.6640   -3.8024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1579    0.5554   -2.9225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7846    0.6030   -1.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745   -0.0429   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    0.0980   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -0.6471   -2.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    0.6852   -2.7548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1067   -0.3787   -1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1663    4.5824    3.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0415    2.6497    5.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    1.5450    4.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2156    3.5813    5.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    4.3646    4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    0.5286    2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286    1.7150    3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0368    3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359    3.2105    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
  4  3  1  0  0  0  0
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 25 32  1  0  0  0  0
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  2  3  1  0  0  0  0
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  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 28 70  1  0  0  0  0
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 12 49  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
M  END

     RDKit          3D

 73 74  0  0  0  0  0  0  0  0999 V2000
   -0.1408    4.0730   -3.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461    3.1611   -3.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 62  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
  1 34  1  0
  1 35  1  0
 28 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 27 69  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
M  END


  Mrv1652306212102093D          

 73 74  0  0  0  0            999 V2000
   -0.1408    4.0730   -3.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461    3.1611   -3.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452    3.0597   -3.3413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7583    1.6640   -3.8024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1579    0.5554   -2.9225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7846    0.6030   -1.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745   -0.0429   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    0.0980   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -0.6471   -2.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    0.6852   -2.7548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1067   -0.3787   -1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    0.3572   -4.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    2.1376   -2.3147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4242    2.4673   -0.8175 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0448    3.8778   -0.4118 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0053    4.2283    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    5.5685    1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    3.4244    2.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    3.6276    3.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0862    2.4825    4.2773 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5706    2.3331    3.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    3.4249    4.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089    1.2705    3.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    0.9536    2.8322 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5266    0.8217    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493    1.8529    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    3.1706    0.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588    1.6630   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279    0.4272   -1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    0.0991   -2.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -0.6949   -0.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846   -0.5566    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -1.5390    1.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    4.1324   -3.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258    4.7880   -4.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018    3.2881   -2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    3.7992   -4.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    1.6084   -3.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521    1.5171   -4.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726   -0.4191   -3.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4241   -0.4322    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6350    1.1538    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -0.3420    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -0.3011   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -1.3904   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -0.2901   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623    0.3923   -4.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109    1.0554   -4.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -0.6493   -4.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074    2.2029   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    1.7430   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    2.3652   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634    4.6247   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787    4.0035   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    6.3482    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    5.5517    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    5.8731    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    2.4853    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663    4.5824    3.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    3.6601    3.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    2.6497    5.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    1.5450    4.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    3.2024    4.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    3.5813    5.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    4.3646    4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    0.5286    2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286    1.7150    3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0368    3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359    3.2105    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821    2.5359   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290    0.9918   -3.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -0.3759   -2.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -0.5929   -3.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0
  4  3  1  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  2  3  0  0  0
 25 32  1  0  0  0  0
  5 10  1  0  0  0  0
 16 18  2  0  0  0  0
 10 13  1  0  0  0  0
 18 19  1  0  0  0  0
 13  2  1  0  0  0  0
 25 26  2  0  0  0  0
 32 31  1  0  0  0  0
 31 29  1  0  0  0  0
 29 28  2  0  0  0  0
 28 26  1  0  0  0  0
 19 20  1  0  0  0  0
 29 30  1  0  0  0  0
  2  3  1  0  0  0  0
 26 27  1  0  0  0  0
 20 21  1  0  0  0  0
 32 33  2  0  0  0  0
  5  6  1  0  0  0  0
 21 23  2  0  0  0  0
 10 11  1  1  0  0  0
 13 14  1  0  0  0  0
 10 12  1  0  0  0  0
 23 24  1  0  0  0  0
 13 50  1  1  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
 24 25  1  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
  7  9  2  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  6  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 22 63  1  0  0  0  0
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 22 65  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 28 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 27 69  1  0  0  0  0
 11 44  1  0  0  0  0
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 11 46  1  0  0  0  0
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 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042523

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)OC(=C1[H])C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O5/c1-18(11-14-23-25(30)17-21(4)32-27(23)31)9-8-10-19(2)12-15-24-20(3)13-16-26(28(24,6)7)33-22(5)29/h10-11,17,24,26,30H,3,8-9,12-16H2,1-2,4-7H3/b18-11+,19-10+/t24-,26+/m1/s1

> <INCHI_KEY>
VDURTFXVMLMCFA-GISJPLNESA-N

> <FORMULA>
C28H40O5

> <MOLECULAR_WEIGHT>
456.623

> <EXACT_MASS>
456.287574388

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.92919957314931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R)-3-[(3E,7E)-9-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-3,7-dimethylnona-3,7-dien-1-yl]-2,2-dimethyl-4-methylidenecyclohexyl acetate

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
6.046951052666667

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.658026245528471

> <JCHEM_PKA_STRONGEST_BASIC>
-6.010179320207926

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
135.53740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R)-3-[(3E,7E)-9-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3,7-dimethylnona-3,7-dien-1-yl]-2,2-dimethyl-4-methylidenecyclohexyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 74  0  0  0  0  0  0  0  0999 V2000
   -0.1408    4.0730   -3.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461    3.1611   -3.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452    3.0597   -3.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    1.6640   -3.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    0.5554   -2.9225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7846    0.6030   -1.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745   -0.0429   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    0.0980   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -0.6471   -2.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    0.6852   -2.7548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1067   -0.3787   -1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    0.3572   -4.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    2.1376   -2.3147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4242    2.4673   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    3.8778   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    4.2283    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    5.5685    1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    3.4244    2.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    3.6276    3.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5706    2.3331    3.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    3.4249    4.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089    1.2705    3.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    0.9536    2.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266    0.8217    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9279    0.4272   -1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    0.0991   -2.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -0.6949   -0.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846   -0.5566    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -1.5390    1.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3726   -0.4191   -3.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9752   -0.3011   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -1.3904   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -0.2901   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623    0.3923   -4.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1980   -0.6493   -4.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1286    1.7430   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1432    6.3482    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    5.5517    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    5.8731    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    2.4853    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663    4.5824    3.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    3.6601    3.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    2.6497    5.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    1.5450    4.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    3.2024    4.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    3.5813    5.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    4.3646    4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    0.5286    2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286    1.7150    3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0368    3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359    3.2105    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821    2.5359   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290    0.9918   -3.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -0.3759   -2.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -0.5929   -3.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
  4  3  1  0
 16 17  1  0
 15 16  1  0
  2  1  2  3
 25 32  1  0
  5 10  1  0
 16 18  2  0
 10 13  1  0
 18 19  1  0
 13  2  1  0
 25 26  2  0
 32 31  1  0
 31 29  1  0
 29 28  2  0
 28 26  1  0
 19 20  1  0
 29 30  1  0
  2  3  1  0
 26 27  1  0
 20 21  1  0
 32 33  2  0
  5  6  1  0
 21 23  2  0
 10 11  1  1
 13 14  1  0
 10 12  1  0
 23 24  1  0
 13 50  1  1
  4  5  1  0
  6  7  1  0
 24 25  1  0
  7  8  1  0
 14 15  1  0
  7  9  2  0
  4 38  1  0
  4 39  1  0
  5 40  1  6
  3 36  1  0
  3 37  1  0
 14 51  1  0
 14 52  1  0
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  1 34  1  0
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 30 73  1  0
 27 69  1  0
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 11 45  1  0
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 12 47  1  0
 12 48  1  0
 12 49  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.141   4.073  -3.917  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.846   3.161  -3.228  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.345   3.060  -3.341  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.758   1.664  -3.802  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.158   0.555  -2.922  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.785   0.603  -1.621  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.974  -0.043  -1.489  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.473   0.098  -0.083  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.563  -0.647  -2.374  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.608   0.685  -2.755  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.107  -0.379  -1.752  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.071   0.357  -4.113  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.182   2.138  -2.315  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.424   2.467  -0.818  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.045   3.878  -0.412  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.005   4.228   1.074  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.636   5.569   1.363  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.533   3.424   2.014  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.594   3.628   3.507  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.086   2.482   4.277  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.571   2.333   3.976  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.442   3.425   4.537  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.009   1.270   3.269  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.415   0.954   2.832  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.527   0.822   1.335  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.549   1.853   0.474  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.387   3.171   0.824  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.759   1.663  -0.930  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.928   0.427  -1.408  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.158   0.099  -2.846  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.888  -0.695  -0.551  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.685  -0.557   0.797  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.632  -1.539   1.531  0.00  0.00           O+0
HETATM   34  H   UNK     0       0.941   4.132  -3.841  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.626   4.788  -4.575  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.802   3.288  -2.371  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.740   3.799  -4.049  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.853   1.608  -3.788  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.452   1.517  -4.845  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.373  -0.419  -3.381  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.424  -0.432   0.019  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.635   1.154   0.148  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.753  -0.342   0.611  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.975  -0.301  -1.605  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.319  -1.390  -2.117  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.583  -0.290  -0.771  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.162   0.392  -4.023  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.211   1.055  -4.907  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.198  -0.649  -4.454  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.907   2.203  -2.456  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.129   1.743  -0.208  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.484   2.365  -0.566  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.563   4.625  -0.936  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.079   4.003  -0.759  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.143   6.348   0.772  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.696   5.552   1.093  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.570   5.873   2.409  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.988   2.485   1.704  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.166   4.582   3.821  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.651   3.660   3.798  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.042   2.650   5.354  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.444   1.545   4.063  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.509   3.202   4.475  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.216   3.581   5.597  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.267   4.365   4.005  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.275   0.529   2.949  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.129   1.715   3.161  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.732   0.037   3.342  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.936   3.211   1.686  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.782   2.536  -1.574  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.129   0.992  -3.479  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.136  -0.376  -2.973  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.389  -0.593  -3.203  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    1   13    3                                                  
CONECT    3    4    2   36   37                                             
CONECT    4    3    5   38   39                                             
CONECT    5   10    6    4   40                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   41   42   43                                             
CONECT    9    7                                                            
CONECT   10    5   13   11   12                                             
CONECT   11   10   44   45   46                                             
CONECT   12   10   47   48   49                                             
CONECT   13   10    2   14   50                                             
CONECT   14   13   15   51   52                                             
CONECT   15   16   14   53   54                                             
CONECT   16   17   15   18                                                  
CONECT   17   16   55   56   57                                             
CONECT   18   16   19   58                                                  
CONECT   19   18   20   59   60                                             
CONECT   20   19   21   61   62                                             
CONECT   21   22   20   23                                                  
CONECT   22   21   63   64   65                                             
CONECT   23   21   24   66                                                  
CONECT   24   23   25   67   68                                             
CONECT   25   32   26   24                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26   69                                                       
CONECT   28   29   26   70                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29   71   72   73                                             
CONECT   31   32   29                                                       
CONECT   32   25   31   33                                                  
CONECT   33   32                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  148    0
END

RDKit          3D

73 74  0  0  0  0  0  0  0  0999 V2000
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   -2.7846    0.6030   -1.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745   -0.0429   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    0.0980   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -0.6471   -2.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    0.6852   -2.7548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1067   -0.3787   -1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    0.3572   -4.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    2.1376   -2.3147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4242    2.4673   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    3.8778   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5331    3.4244    2.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4147    0.9536    2.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1579    0.0991   -2.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -0.6949   -0.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846   -0.5566    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -1.5390    1.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8018    3.2881   -2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    3.7992   -4.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    1.6084   -3.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521    1.5171   -4.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726   -0.4191   -3.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4241   -0.4322    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6350    1.1538    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -0.3420    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -0.3011   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5696    5.8731    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4444    1.5450    4.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    3.2024    4.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    3.5813    5.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    4.3646    4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    0.5286    2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286    1.7150    3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0368    3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359    3.2105    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821    2.5359   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290    0.9918   -3.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -0.3759   -2.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -0.5929   -3.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
  4  3  1  0
 16 17  1  0
 15 16  1  0
  2  1  2  3
 25 32  1  0
  5 10  1  0
 16 18  2  0
 10 13  1  0
 18 19  1  0
 13  2  1  0
 25 26  2  0
 32 31  1  0
 31 29  1  0
 29 28  2  0
 28 26  1  0
 19 20  1  0
 29 30  1  0
  2  3  1  0
 26 27  1  0
 20 21  1  0
 32 33  2  0
  5  6  1  0
 21 23  2  0
 10 11  1  1
 13 14  1  0
 10 12  1  0
 23 24  1  0
 13 50  1  1
  4  5  1  0
  6  7  1  0
 24 25  1  0
  7  8  1  0
 14 15  1  0
  7  9  2  0
  4 38  1  0
  4 39  1  0
  5 40  1  6
  3 36  1  0
  3 37  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
  1 34  1  0
  1 35  1  0
 28 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 27 69  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(1S,3R)-3-[(3E,7E)-9-(4-Hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-3,7-dimethylnona-3,7-dien-1-yl]-2,2-dimethyl-4-methylidenecyclohexyl acetic acid	Generator

Chemical Formula

C₂₈H₄₀O₅

Average Mass

456.6230 Da

Monoisotopic Mass

456.28757 Da

IUPAC Name

(1S,3R)-3-[(3E,7E)-9-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-3,7-dimethylnona-3,7-dien-1-yl]-2,2-dimethyl-4-methylidenecyclohexyl acetate

Traditional Name

(1S,3R)-3-[(3E,7E)-9-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3,7-dimethylnona-3,7-dien-1-yl]-2,2-dimethyl-4-methylidenecyclohexyl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(=O)OC(=C1[H])C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H40O5/c1-18(11-14-23-25(30)17-21(4)32-27(23)31)9-8-10-19(2)12-15-24-20(3)13-16-26(28(24,6)7)33-22(5)29/h10-11,17,24,26,30H,3,8-9,12-16H2,1-2,4-7H3/b18-11+,19-10+/t24-,26+/m1/s1

InChI Key

VDURTFXVMLMCFA-GISJPLNESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Aspergillus tsunodae	LOTUS Database	35616633
Neosartorya fischeri (KUFC 6344)	JEOL database	Eamvijarn, A., et al, Tetrahedron 69, 8583 (2013)

Chemical Taxonomy

Classification

Not classified

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	6.18	ALOGPS
logP	6.05	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	7.66	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	135.54 m³·mol⁻¹	ChemAxon
Polarizability	52.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

29784912

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72547199

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Eamvijarn, A., et al. (2013). Eamvijarn, A., et al, Tetrahedron 69, 8583 (2013). Tetrahedron.

Showing NP-Card for sartorypyrone A (NP0042523)

MOL for NP0042523 (sartorypyrone A)

3D MOL for NP0042523 (sartorypyrone A)

3D SDF for NP0042523 (sartorypyrone A)

3D-SDF for NP0042523 (sartorypyrone A)

PDB for NP0042523 (sartorypyrone A)

3D PDB for NP0042523 (sartorypyrone A)

SMILES for NP0042523 (sartorypyrone A)

INCHI for NP0042523 (sartorypyrone A)

Structure for NP0042523 (sartorypyrone A)

3D Structure for NP0042523 (sartorypyrone A)