NP-MRD: Showing NP-Card for elatumone A (NP0044730)

This compound has been merged with an existing record. Please view the record: NP0005876

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Record Information

Version

2.0

Created at

2022-02-24 21:13:54 UTC

Updated at

2026-02-13 20:01:45 UTC

NP-MRD ID

NP0044730

Natural Product DOI

https://doi.org/10.57994/6716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

elatumone A

Description

Globosumone C is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. elatumone A was first documented in 2021 (PMID: 34846889). Based on a literature review very few articles have been published on globosumone C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118233D          

 36 36  0  0  0  0            999 V2000
    3.5339   -2.2706    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557   -0.7969    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -0.1358    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    1.2252    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923    1.8627    0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223    1.9431   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    1.2962   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    2.1009   -0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -0.0697   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -0.7638   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822   -2.0367    0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.1741   -0.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -0.9021   -0.3973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4548    0.0150   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370    1.2095   -0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229   -0.5219   -0.7677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8046   -1.9071   -0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758    0.0383    0.2632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8601    1.5291    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -0.3339    1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -2.7804   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -2.5885    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770   -2.6434    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523   -0.7219    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1343    2.8633    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605    3.0153   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427    1.9439   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -1.6449   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -1.4617    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2024   -0.3002   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216   -2.1048    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653   -0.3911    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321    1.9547   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052    1.8264    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462    1.9812    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013   -0.2555    1.4696 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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  9  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  3 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  8 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 16 30  1  6  0  0  0
 17 31  1  0  0  0  0
 18 32  1  6  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END

     RDKit          3D

 36 36  0  0  0  0  0  0  0  0999 V2000
    3.5339   -2.2706    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557   -0.7969    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -0.1358    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    1.2252    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923    1.8627    0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223    1.9431   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    1.2962   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    2.1009   -0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -0.0697   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -0.7638   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822   -2.0367    0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.1741   -0.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -0.9021   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    0.0150   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370    1.2095   -0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229   -0.5219   -0.7677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8046   -1.9071   -0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758    0.0383    0.2632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8601    1.5291    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -0.3339    1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -2.7804   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -2.5885    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770   -2.6434    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523   -0.7219    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1343    2.8633    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605    3.0153   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427    1.9439   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -1.6449   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -1.4617    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2024   -0.3002   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216   -2.1048    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653   -0.3911    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321    1.9547   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052    1.8264    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462    1.9812    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013   -0.2555    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
  9  2  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
 13 28  1  0
 13 29  1  0
 16 30  1  6
 17 31  1  0
 18 32  1  6
 19 33  1  0
 19 34  1  0
 19 35  1  0
 20 36  1  0
M  END


  Mrv1652306242118233D          

 36 36  0  0  0  0            999 V2000
    3.5339   -2.2706    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557   -0.7969    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -0.1358    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    1.2252    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923    1.8627    0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223    1.9431   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    1.2962   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    2.1009   -0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -0.0697   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -0.7638   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822   -2.0367    0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.1741   -0.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -0.9021   -0.3973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4548    0.0150   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370    1.2095   -0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229   -0.5219   -0.7677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8046   -1.9071   -0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758    0.0383    0.2632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8601    1.5291    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -0.3339    1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -2.7804   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -2.5885    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770   -2.6434    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523   -0.7219    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1343    2.8633    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605    3.0153   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427    1.9439   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -1.6449   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -1.4617    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2024   -0.3002   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216   -2.1048    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653   -0.3911    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321    1.9547   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052    1.8264    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462    1.9812    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013   -0.2555    1.4696 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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  9  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  3 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  8 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 16 30  1  6  0  0  0
 17 31  1  0  0  0  0
 18 32  1  6  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044730

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O7/c1-6-3-8(15)4-9(16)11(6)13(19)20-5-10(17)12(18)7(2)14/h3-4,7,12,14-16,18H,5H2,1-2H3/t7-,12-/m0/s1

> <INCHI_KEY>
QKZBVIRYEJQQDG-MADCSZMMSA-N

> <FORMULA>
C13H16O7

> <MOLECULAR_WEIGHT>
284.264

> <EXACT_MASS>
284.089602855

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.733549976818153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4S)-3,4-dihydroxy-2-oxopentyl 2,4-dihydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
1.461803611333334

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.5481082123015

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.696412174733629

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0881760966898204

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
68.8806

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-3,4-dihydroxy-2-oxopentyl 2,4-dihydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 36 36  0  0  0  0  0  0  0  0999 V2000
    3.5339   -2.2706    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557   -0.7969    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -0.1358    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    1.2252    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923    1.8627    0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223    1.9431   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    1.2962   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    2.1009   -0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -0.0697   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -0.7638   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822   -2.0367    0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.1741   -0.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -0.9021   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    0.0150   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370    1.2095   -0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229   -0.5219   -0.7677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8046   -1.9071   -0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758    0.0383    0.2632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8601    1.5291    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -0.3339    1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -2.7804   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -2.5885    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770   -2.6434    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523   -0.7219    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1343    2.8633    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605    3.0153   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427    1.9439   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -1.6449   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -1.4617    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2024   -0.3002   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216   -2.1048    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653   -0.3911    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321    1.9547   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052    1.8264    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462    1.9812    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013   -0.2555    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
  9  2  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
 13 28  1  0
 13 29  1  0
 16 30  1  6
 17 31  1  0
 18 32  1  6
 19 33  1  0
 19 34  1  0
 19 35  1  0
 20 36  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       3.534  -2.271   0.385  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.556  -0.797   0.230  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.758  -0.136   0.318  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.861   1.225   0.186  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.092   1.863   0.279  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.722   1.943  -0.040  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.472   1.296  -0.135  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.387   2.101  -0.363  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.390  -0.070  -0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.123  -0.764  -0.093  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.082  -2.037   0.038  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.096  -0.174  -0.315  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.311  -0.902  -0.397  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.455   0.015  -0.645  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.237   1.210  -0.743  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.823  -0.522  -0.768  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.805  -1.907  -0.618  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.776   0.038   0.263  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.860   1.529   0.227  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.290  -0.334   1.526  0.00  0.00           O+0
HETATM   21  H   UNK     0       3.178  -2.780  -0.528  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.940  -2.588   1.265  0.00  0.00           H+0
HETATM   23  H   UNK     0       4.577  -2.643   0.604  0.00  0.00           H+0
HETATM   24  H   UNK     0       5.652  -0.722   0.497  0.00  0.00           H+0
HETATM   25  H   UNK     0       6.134   2.863   0.178  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.761   3.015  -0.149  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.443   1.944  -0.470  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.197  -1.645  -1.222  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.441  -1.462   0.551  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.202  -0.300  -1.803  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.422  -2.105   0.264  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.765  -0.391   0.059  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.532   1.955  -0.751  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.905   1.826   0.442  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.246   1.981   1.046  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.301  -0.256   1.470  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    1    3    9                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   25                                                       
CONECT    6    4    7   26                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   27                                                       
CONECT    9    7   10    2                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   28   29                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   30                                             
CONECT   17   16   31                                                       
CONECT   18   16   19   20   32                                             
CONECT   19   18   33   34   35                                             
CONECT   20   18   36                                                       
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    3                                                            
CONECT   25    5                                                            
CONECT   26    6                                                            
CONECT   27    8                                                            
CONECT   28   13                                                            
CONECT   29   13                                                            
CONECT   30   16                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   19                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

RDKit          3D

36 36  0  0  0  0  0  0  0  0999 V2000
    3.5339   -2.2706    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557   -0.7969    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -0.1358    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    1.2252    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923    1.8627    0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223    1.9431   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    1.2962   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    2.1009   -0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -0.0697   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -0.7638   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822   -2.0367    0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.1741   -0.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -0.9021   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    0.0150   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370    1.2095   -0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229   -0.5219   -0.7677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8046   -1.9071   -0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758    0.0383    0.2632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8601    1.5291    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -0.3339    1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -2.7804   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -2.5885    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770   -2.6434    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523   -0.7219    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1343    2.8633    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605    3.0153   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427    1.9439   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -1.6449   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -1.4617    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2024   -0.3002   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216   -2.1048    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653   -0.3911    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321    1.9547   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052    1.8264    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462    1.9812    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013   -0.2555    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
  9  2  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
 13 28  1  0
 13 29  1  0
 16 30  1  6
 17 31  1  0
 18 32  1  6
 19 33  1  0
 19 34  1  0
 19 35  1  0
 20 36  1  0
M  END

View in JSmol

Synonyms

Value	Source
2'-oxo-3'r,4's-Dihydroxypentyl orsellinate	ChEBI
2'-oxo-3'r,4's-Dihydroxypentyl orsellinic acid	Generator

Chemical Formula

C₁₃H₁₆O₇

Average Mass

284.2640 Da

Monoisotopic Mass

284.08960 Da

IUPAC Name

(3S,4S)-3,4-dihydroxy-2-oxopentyl 2,4-dihydroxy-6-methylbenzoate

Traditional Name

(3S,4S)-3,4-dihydroxy-2-oxopentyl 2,4-dihydroxy-6-methylbenzoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C13H16O7/c1-6-3-8(15)4-9(16)11(6)13(19)20-5-10(17)12(18)7(2)14/h3-4,7,12,14-16,18H,5H2,1-2H3/t7-,12-/m0/s1

InChI Key

QKZBVIRYEJQQDG-MADCSZMMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Acetone-d6, 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, 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
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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 700.0, Acetone-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175.0, Acetone-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-13	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Chaetomium elatum		Not Available
Chaetomium elatum	Linington's dataset npmrd_submissions_20220207	34846889

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	0.57	ALOGPS
logP	1.46	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	8.7	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	68.88 m³·mol⁻¹	ChemAxon
Polarizability	27.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00042562

Chemspider ID

24714045

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44583956

PDB ID

Not Available

ChEBI ID

68707

Good Scents ID

Not Available

References

General References

Ju F, Kuang QX, Li QZ, Huang LJ, Guo WX, Gong LQ, Dai YF, Wang L, Gu YC, Wang D, Deng Y, Guo DL: Aureonitol Analogues and Orsellinic Acid Esters Isolated from Chaetomium elatum and Their Antineuroinflammatory Activity. J Nat Prod. 2021 Dec 24;84(12):3044-3054. doi: 10.1021/acs.jnatprod.1c00783. Epub 2021 Nov 30. [PubMed:34846889 ]
DOI: 10.1021/acs.jnatprod.1c00783
PMID: 34846889

Showing NP-Card for elatumone A (NP0044730)

MOL for NP0044730 (elatumone A)

3D MOL for NP0044730 (elatumone A)

3D SDF for NP0044730 (elatumone A)

3D-SDF for NP0044730 (elatumone A)

PDB for NP0044730 (elatumone A)

3D PDB for NP0044730 (elatumone A)

SMILES for NP0044730 (elatumone A)

INCHI for NP0044730 (elatumone A)

Structure for NP0044730 (elatumone A)

3D Structure for NP0044730 (elatumone A)