NP-MRD: Showing NP-Card for Heptemerone F (NP0006015)

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Record Information

Version

2.0

Created at

2020-12-09 03:05:57 UTC

Updated at

2021-07-15 16:53:36 UTC

NP-MRD ID

NP0006015

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Heptemerone F

Provided By

NPAtlas

Description

Heptemerone F belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Heptemerone F is found in Coprinellus heptemerus and Coprinus. Based on a literature review very few articles have been published on Heptemerone F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118243D          

 56 59  0  0  0  0            999 V2000
    5.7938    1.0363   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219    1.2627   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    1.8997    1.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505    0.8024   -0.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199    0.9811    0.4793 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1240    1.7475   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    2.6737   -0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138    1.1336    0.3684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3467    1.5611    1.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975    1.3436   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350    2.0525   -1.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    1.9935   -2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922    1.1702   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203    0.7613   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -0.1493    0.8582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7578    0.7463    1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -1.1112    0.3029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1698   -0.3276   -0.2198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7737    0.7097   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6069    1.1832   -1.9799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -0.8059    1.6136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7487   -1.2920    0.7830 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2315   -0.3433    0.2579 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3139   -0.5633   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.3283    0.8975 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4143   -1.5253    0.7557 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9228   -1.9076   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -1.3527    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5387    1.8384   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2673    0.0792   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477    1.0240   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    1.5727    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    1.6712    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    2.4727   -2.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    1.1157    2.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396    0.1506    2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    1.5671    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3830   -1.7323    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969   -1.7764   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6818    0.1883    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255   -1.0331   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -1.7353    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2098   -1.9537   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -2.0454    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003   -1.6042   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7435   -0.3554   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -0.2179    2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -2.3728    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -1.1878   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267   -2.8810   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -2.2024   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307   -0.3732    2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -2.1200    2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -1.4074    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25  5  1  0  0  0  0
 23  8  1  0  0  0  0
 14 10  2  0  0  0  0
 19 13  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  5 32  1  1  0  0  0
  9 33  1  0  0  0  0
 12 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
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 18 41  1  0  0  0  0
 21 42  1  0  0  0  0
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 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
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    4.6219    1.2627   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1240    1.7475   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    2.6737   -0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242118243D          

 56 59  0  0  0  0            999 V2000
    5.7938    1.0363   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219    1.2627   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5477    1.0240   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4401    1.6712    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5396    0.1506    2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    1.5671    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3830   -1.7323    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969   -1.7764   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6818    0.1883    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255   -1.0331   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -1.7353    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -0.2211    2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098   -1.9537   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -2.0454    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003   -1.6042   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299    0.1878   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435   -0.3554   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -0.2179    2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -2.3728    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -1.1878   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267   -2.8810   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -2.2024   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307   -0.3732    2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -2.1200    2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -1.4074    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25  5  1  0  0  0  0
 23  8  1  0  0  0  0
 14 10  2  0  0  0  0
 19 13  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  5 32  1  1  0  0  0
  9 33  1  0  0  0  0
 12 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  1  0  0  0
 26 50  1  1  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006015

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C3=C4C(=C([H])O3)C(=O)C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O6/c1-11(2)15-17(28-12(3)23)18(25)22(26)19-16-13(10-27-19)14(24)6-7-20(16,4)8-9-21(15,22)5/h10-11,15,17,26H,6-9H2,1-5H3/t15-,17+,20-,21+,22+/m0/s1

> <INCHI_KEY>
SSTPXHMFLAIYCK-UTGMBRAWSA-N

> <FORMULA>
C22H28O6

> <MOLECULAR_WEIGHT>
388.46

> <EXACT_MASS>
388.188588622

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.237661457746064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R,5R,6R,9R)-2-hydroxy-6,9-dimethyl-3,12-dioxo-5-(propan-2-yl)-15-oxatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadeca-1(16),13-dien-4-yl acetate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.8740502913333326

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.03681629876986

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.011698736464119

> <JCHEM_PKA_STRONGEST_BASIC>
-3.104268014948937

> <JCHEM_POLAR_SURFACE_AREA>
93.81

> <JCHEM_REFRACTIVITY>
100.73159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5R,6R,9R)-2-hydroxy-5-isopropyl-6,9-dimethyl-3,12-dioxo-15-oxatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadeca-1(16),13-dien-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
    5.7938    1.0363   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219    1.2627   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    1.8997    1.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505    0.8024   -0.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199    0.9811    0.4793 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1240    1.7475   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    2.6737   -0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138    1.1336    0.3684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3467    1.5611    1.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975    1.3436   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350    2.0525   -1.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    1.9935   -2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922    1.1702   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203    0.7613   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -0.1493    0.8582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7578    0.7463    1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -1.1112    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698   -0.3276   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737    0.7097   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6069    1.1832   -1.9799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -0.8059    1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -1.2920    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315   -0.3433    0.2579 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3139   -0.5633   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.3283    0.8975 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4143   -1.5253    0.7557 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9228   -1.9076   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -1.3527    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5387    1.8384   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2673    0.0792   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477    1.0240   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    1.5727    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    1.6712    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    2.4727   -2.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    1.1157    2.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396    0.1506    2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    1.5671    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3830   -1.7323    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969   -1.7764   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6818    0.1883    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255   -1.0331   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -1.7353    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -0.2211    2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098   -1.9537   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -2.0454    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003   -1.6042   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299    0.1878   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435   -0.3554   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -0.2179    2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -2.3728    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -1.1878   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267   -2.8810   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -2.2024   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307   -0.3732    2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -2.1200    2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -1.4074    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25  5  1  0
 23  8  1  0
 14 10  2  0
 19 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  1
  9 33  1  0
 12 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  1
 26 50  1  1
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.794   1.036  -0.903  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.622   1.263  -0.020  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.704   1.900   1.067  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.350   0.802  -0.303  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.220   0.981   0.479  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.124   1.748  -0.132  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.183   2.674  -0.878  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.114   1.134   0.368  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.347   1.561   1.641  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.298   1.344  -0.479  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.435   2.053  -1.552  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.647   1.994  -2.030  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.392   1.170  -1.202  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.520   0.761  -0.216  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.005  -0.149   0.858  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.758   0.746   1.850  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.012  -1.111   0.303  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.170  -0.328  -0.220  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.774   0.710  -1.188  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.607   1.183  -1.980  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.876  -0.806   1.614  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.749  -1.292   0.783  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.232  -0.343   0.258  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.314  -0.563  -1.261  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.584  -0.328   0.898  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.414  -1.525   0.756  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.923  -1.908  -0.572  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.627  -1.353   1.686  0.00  0.00           C+0
HETATM   29  H   UNK     0       6.539   1.838  -0.636  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.267   0.079  -0.577  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.548   1.024  -1.966  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.571   1.573   1.381  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.440   1.671   2.208  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.072   2.473  -2.909  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.047   1.116   2.621  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.540   0.151   2.384  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.287   1.567   1.323  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.383  -1.732   1.159  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.597  -1.776  -0.473  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.682   0.188   0.623  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.926  -1.033  -0.638  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.347  -1.735   2.068  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.569  -0.221   2.507  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.210  -1.954  -0.013  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.189  -2.045   1.419  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.500  -1.604  -1.520  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.930   0.188  -1.755  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.744  -0.355  -1.613  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.371  -0.218   2.006  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.833  -2.373   1.231  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.854  -1.188  -1.385  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.427  -2.881  -0.873  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.017  -2.202  -0.538  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.631  -0.373   2.180  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.692  -2.120   2.454  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.585  -1.407   1.105  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   25   32                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   23                                             
CONECT    9    8   33                                                       
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   10                                                  
CONECT   15   14   16   17   21                                             
CONECT   16   15   35   36   37                                             
CONECT   17   15   18   38   39                                             
CONECT   18   17   19   40   41                                             
CONECT   19   18   20   13                                                  
CONECT   20   19                                                            
CONECT   21   15   22   42   43                                             
CONECT   22   21   23   44   45                                             
CONECT   23   22   24   25    8                                             
CONECT   24   23   46   47   48                                             
CONECT   25   23   26    5   49                                             
CONECT   26   25   27   28   50                                             
CONECT   27   26   51   52   53                                             
CONECT   28   26   54   55   56                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    5                                                            
CONECT   33    9                                                            
CONECT   34   12                                                            
CONECT   35   16                                                            
CONECT   36   16                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   21                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   22                                                            
CONECT   46   24                                                            
CONECT   47   24                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   26                                                            
CONECT   51   27                                                            
CONECT   52   27                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   28                                                            
CONECT   56   28                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

RDKit          3D

56 59  0  0  0  0  0  0  0  0999 V2000
    5.7938    1.0363   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219    1.2627   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    1.8997    1.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505    0.8024   -0.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199    0.9811    0.4793 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1240    1.7475   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    2.6737   -0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138    1.1336    0.3684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3467    1.5611    1.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975    1.3436   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350    2.0525   -1.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    1.9935   -2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922    1.1702   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203    0.7613   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -0.1493    0.8582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7578    0.7463    1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -1.1112    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698   -0.3276   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737    0.7097   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6069    1.1832   -1.9799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -0.8059    1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -1.2920    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315   -0.3433    0.2579 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3139   -0.5633   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.3283    0.8975 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4143   -1.5253    0.7557 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9228   -1.9076   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -1.3527    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5387    1.8384   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2673    0.0792   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477    1.0240   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    1.5727    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    1.6712    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    2.4727   -2.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    1.1157    2.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396    0.1506    2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    1.5671    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3830   -1.7323    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969   -1.7764   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6818    0.1883    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255   -1.0331   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -1.7353    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -0.2211    2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098   -1.9537   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -2.0454    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003   -1.6042   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299    0.1878   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435   -0.3554   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -0.2179    2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -2.3728    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -1.1878   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267   -2.8810   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -2.2024   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307   -0.3732    2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -2.1200    2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -1.4074    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25  5  1  0
 23  8  1  0
 14 10  2  0
 19 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  1
  9 33  1  0
 12 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  1
 26 50  1  1
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,4R,5R,6R,9R)-2-Hydroxy-6,9-dimethyl-3,12-dioxo-5-(propan-2-yl)-15-oxatetracyclo[7.6.1.0,.0,]hexadeca-1(16),13-dien-4-yl acetic acid	Generator

Chemical Formula

C₂₂H₂₈O₆

Average Mass

388.4600 Da

Monoisotopic Mass

388.18859 Da

IUPAC Name

(2S,4R,5R,6R,9R)-2-hydroxy-6,9-dimethyl-3,12-dioxo-5-(propan-2-yl)-15-oxatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadeca-1(16),13-dien-4-yl acetate

Traditional Name

(2S,4R,5R,6R,9R)-2-hydroxy-5-isopropyl-6,9-dimethyl-3,12-dioxo-15-oxatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadeca-1(16),13-dien-4-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1[C@@H](OC(C)=O)C(=O)[C@@]2(O)C3=C4C(=CO3)C(=O)CC[C@@]4(C)CC[C@]12C

InChI Identifier

InChI=1S/C22H28O6/c1-11(2)15-17(28-12(3)23)18(25)22(26)19-16-13(10-27-19)14(24)6-7-20(16,4)8-9-21(15,22)5/h10-11,15,17,26H,6-9H2,1-5H3/t15-,17+,20-,21+,22+/m0/s1

InChI Key

SSTPXHMFLAIYCK-UTGMBRAWSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Coprinellus heptemerus	LOTUS Database	35616633
Coprinus	NPAtlas	16156515

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Alpha-acyloxy ketone
Heteroaromatic compound
Tertiary alcohol
Furan
Cyclic alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Alcohol
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	2.87	ALOGPS
logP	2.87	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.01	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.81 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.73 m³·mol⁻¹	ChemAxon
Polarizability	41.24 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA008370

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9432757

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11257731

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Heptemerone F (NP0006015)

MOL for NP0006015 (Heptemerone F)

3D MOL for NP0006015 (Heptemerone F)

3D SDF for NP0006015 (Heptemerone F)

3D-SDF for NP0006015 (Heptemerone F)

PDB for NP0006015 (Heptemerone F)

3D PDB for NP0006015 (Heptemerone F)

SMILES for NP0006015 (Heptemerone F)

INCHI for NP0006015 (Heptemerone F)

Structure for NP0006015 (Heptemerone F)

3D Structure for NP0006015 (Heptemerone F)