NP-MRD: Showing NP-Card for (2s)-1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-[(2s,3s,4r,6r,8r)-2-ethyl-4,8-dihydroxy-1,5-dioxaspiro[2.5]octan-6-yl]pentan-1-one (NP0325977)

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Record Information

Version

2.0

Created at

2022-09-12 07:08:54 UTC

Updated at

2022-09-12 07:08:54 UTC

NP-MRD ID

NP0325977

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-[(2s,3s,4r,6r,8r)-2-ethyl-4,8-dihydroxy-1,5-dioxaspiro[2.5]octan-6-yl]pentan-1-one

Description

(2S)-1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-[(2S,3S,4R,6R,8R)-2-ethyl-4,8-dihydroxy-1,5-dioxaspiro[2.5]Octan-6-yl]pentan-1-one belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on (2S)-1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-[(2S,3S,4R,6R,8R)-2-ethyl-4,8-dihydroxy-1,5-dioxaspiro[2.5]Octan-6-yl]pentan-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122209082D          

 31 33  0  0  1  0            999 V2000
    2.8875   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6020    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.1730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8875    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    2.5855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    2.1730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7454    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.3480    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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20  4  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 20 31  1  0  0  0  0
M  END

     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
   -0.8167   -2.3209   -2.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717   -2.6868   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -1.8477   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744   -0.4219   -0.0129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1170    0.4138   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    1.0807   -1.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594    0.5270   -1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160   -0.0959   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106    0.0459   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676   -0.5981    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216   -1.3436    1.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1357   -0.4666    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6129    0.9050    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7155   -1.5022    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3529    0.8205   -1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7366    1.0102   -1.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    1.4264   -2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    1.3089   -2.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    1.9894   -3.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    0.3187    0.4666 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3128   -0.2126    1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    0.4720    2.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1453   -0.0099    3.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    0.2869    1.0333 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7479   -0.6635    1.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723    0.7301    1.2423 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9419    1.1975    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3229    2.3955   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -0.1679   -0.2159 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8374    0.1040   -1.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    0.4222   -0.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1689   -1.5166   -2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -2.1191   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -3.2077   -2.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -2.7823   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370   -3.7814   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438   -2.1297   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -2.3274    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -0.3207    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -0.7076    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6102   -0.7637   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9207    0.8166    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7485    1.6074    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4807    1.2684    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4876   -1.2517    2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3264   -2.4882    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8235   -1.5111    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0721    1.5862   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977    2.0457   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725    2.0808   -3.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644    1.3532    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669   -1.2895    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104    0.0432    2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    1.5660    2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    0.2668    4.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060    1.1873    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    1.5233    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2126    0.4012   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8709    3.3015   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2657    2.5682   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045    2.3407   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393   -1.2881   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    0.4112   -2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 20  1  0
 20 21  1  0
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 22 24  1  0
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  7  8  2  0
  8  9  1  0
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 10 12  1  0
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 12 14  1  0
  9 15  2  0
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 17 18  2  0
 18 19  1  0
 31 20  1  0
 18  7  1  0
 26 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
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  3 37  1  0
  3 38  1  0
  4 39  1  1
 20 51  1  1
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 26 56  1  1
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 28 59  1  0
 28 60  1  0
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 29 62  1  1
 30 63  1  0
  8 40  1  0
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 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 19 50  1  0
M  END


  Mrv1652309122209082D          

 31 33  0  0  1  0            999 V2000
    2.8875   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6020    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.1730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8875    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    2.5855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    2.1730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7454    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.3480    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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20  4  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325977

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@@H]([C@H]1C[C@@H](O)[C@@]2(O[C@H]2CC)[C@H](O)O1)C(=O)C1=CC(C(=O)C(C)C)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O8/c1-5-7-12(17-10-18(26)23(22(29)30-17)19(6-2)31-23)21(28)14-8-13(20(27)11(3)4)15(24)9-16(14)25/h8-9,11-12,17-19,22,24-26,29H,5-7,10H2,1-4H3/t12-,17+,18+,19-,22+,23-/m0/s1

> <INCHI_KEY>
ZVHCTEUOWHUIMG-HASFOUFFSA-N

> <FORMULA>
C23H32O8

> <MOLECULAR_WEIGHT>
436.501

> <EXACT_MASS>
436.20971799

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.30506885079163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-[(2S,3S,4R,6R,8R)-2-ethyl-4,8-dihydroxy-1,5-dioxaspiro[2.5]octan-6-yl]pentan-1-one

> <JCHEM_LOGP>
4.177722871333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.405530921843912

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.157092582590205

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3808523254602534

> <JCHEM_POLAR_SURFACE_AREA>
136.82000000000002

> <JCHEM_REFRACTIVITY>
112.09219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-[(2S,3S,4R,6R,8R)-2-ethyl-4,8-dihydroxy-1,5-dioxaspiro[2.5]octan-6-yl]pentan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       5.390  -2.874   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.724  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.057   0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.725   0.206   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.391  -2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.057  -2.874   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.057  -4.414   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.390  -4.414   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.724  -6.724   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.390  -7.494   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.057  -7.494   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.391  -5.184   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.391  -6.724   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.725  -4.414   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.058  -2.104   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.057   1.746   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.724   2.516   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.724   4.056   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.390   4.826   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.057   4.826   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.287   6.160   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.827   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.161   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.161   8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.391   4.056   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.725   4.826   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.391   2.516   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17    7   19                                                  
CONECT   19   18                                                            
CONECT   20    4   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   29                                             
CONECT   25   24   26                                                       
CONECT   26   25   24   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   24   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   20                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂O₈

Average Mass

436.5010 Da

Monoisotopic Mass

436.20972 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC[C@@H]([C@H]1C[C@@H](O)[C@@]2(O[C@H]2CC)[C@H](O)O1)C(=O)C1=CC(C(=O)C(C)C)=C(O)C=C1O

InChI Identifier

InChI=1S/C23H32O8/c1-5-7-12(17-10-18(26)23(22(29)30-17)19(6-2)31-23)21(28)14-8-13(20(27)11(3)4)15(24)9-16(14)25/h8-9,11-12,17-19,22,24-26,29H,5-7,10H2,1-4H3/t12-,17+,18+,19-,22+,23-/m0/s1

InChI Key

ZVHCTEUOWHUIMG-HASFOUFFSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Phenylpropane
Benzoyl
Aryl alkyl ketone
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Vinylogous acid
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Oxacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

8916908

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10741577

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-[(2s,3s,4r,6r,8r)-2-ethyl-4,8-dihydroxy-1,5-dioxaspiro[2.5]octan-6-yl]pentan-1-one (NP0325977)

MOL for NP0325977 ((2s)-1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-[(2s,3s,4r,6r,8r)-2-ethyl-4,8-dihydroxy-1,5-dioxaspiro[2.5]octan-6-yl]pentan-1-one)

3D MOL for NP0325977 ((2s)-1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-[(2s,3s,4r,6r,8r)-2-ethyl-4,8-dihydroxy-1,5-dioxaspiro[2.5]octan-6-yl]pentan-1-one)

3D SDF for NP0325977 ((2s)-1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-[(2s,3s,4r,6r,8r)-2-ethyl-4,8-dihydroxy-1,5-dioxaspiro[2.5]octan-6-yl]pentan-1-one)

3D-SDF for NP0325977 ((2s)-1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-[(2s,3s,4r,6r,8r)-2-ethyl-4,8-dihydroxy-1,5-dioxaspiro[2.5]octan-6-yl]pentan-1-one)

PDB for NP0325977 ((2s)-1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-[(2s,3s,4r,6r,8r)-2-ethyl-4,8-dihydroxy-1,5-dioxaspiro[2.5]octan-6-yl]pentan-1-one)

3D PDB for NP0325977 ((2s)-1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-[(2s,3s,4r,6r,8r)-2-ethyl-4,8-dihydroxy-1,5-dioxaspiro[2.5]octan-6-yl]pentan-1-one)

SMILES for NP0325977 ((2s)-1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-[(2s,3s,4r,6r,8r)-2-ethyl-4,8-dihydroxy-1,5-dioxaspiro[2.5]octan-6-yl]pentan-1-one)

INCHI for NP0325977 ((2s)-1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-[(2s,3s,4r,6r,8r)-2-ethyl-4,8-dihydroxy-1,5-dioxaspiro[2.5]octan-6-yl]pentan-1-one)

Structure for NP0325977 ((2s)-1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-[(2s,3s,4r,6r,8r)-2-ethyl-4,8-dihydroxy-1,5-dioxaspiro[2.5]octan-6-yl]pentan-1-one)

3D Structure for NP0325977 ((2s)-1-[2,4-dihydroxy-5-(2-methylpropanoyl)phenyl]-2-[(2s,3s,4r,6r,8r)-2-ethyl-4,8-dihydroxy-1,5-dioxaspiro[2.5]octan-6-yl]pentan-1-one)